BTM00001
  CDK     01272321382D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.6116   -1.3222    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.3133    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    5.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    3.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    9.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H21NO13P2/c12-5-6(13)8(9(15)16)24-10(7(5)14)23-2-1-11(3-25(17,18)19)4-26(20,21)22/h5-8,10,12-14H,1-4H2,(H,15,16)(H2,17,18,19)(H2,20,21,22)

> <InChIKey>
JEGNUZICWMEVJN-UHFFFAOYSA-N

> <SMILES>
P(=O)(O)(O)CN(CP(=O)(O)O)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H21NO13P2

> <Major_Isotope_Mass>
425.04881299199997

> <ALogP>
-3.0811999999999986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00001

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(((2-Hydroxyethyl)imino)bis(methylene))bisphosphonic acid

> <Precursor_SMILES>
OCCN(CP(O)(O)=O)CP(O)(O)=O

> <Precursor_InChI>
InChI=1S/C4H13NO7P2/c6-2-1-5(3-13(7,8)9)4-14(10,11)12/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)

> <Precursor_InChIKey>
YAWYUSRBDMEKHZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
249.0167

$$$$
BTM00002
  CDK     01272321382D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.1582    2.7288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    4.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    2.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    1.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.1695    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -0.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -1.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    4.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -1.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -4.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -3.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20  6  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C10H21NO13P2/c12-2-1-11(3-25(18,19)20,4-26(21,22)23)9-7(15)5(13)6(14)8(24-9)10(16)17/h5-9,12-15H,1-4H2,(H4-,16,17,18,19,20,21,22,23)/p+1

> <InChIKey>
UTGRUHFFCKVEAA-UHFFFAOYSA-O

> <SMILES>
P(=O)(O)(O)C[N+](CP(=O)(O)O)(CCO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22NO13P2

> <Major_Isotope_Mass>
426.05663802399994

> <ALogP>
-4.844499999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00002

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(((2-Hydroxyethyl)imino)bis(methylene))bisphosphonic acid

> <Precursor_SMILES>
OCCN(CP(O)(O)=O)CP(O)(O)=O

> <Precursor_InChI>
InChI=1S/C4H13NO7P2/c6-2-1-5(3-13(7,8)9)4-14(10,11)12/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)

> <Precursor_InChIKey>
YAWYUSRBDMEKHZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
249.0167

$$$$
BTM00003
  CDK     01272321382D

 18 17  0  0  0  0  0  0  0  0999 V2000
    8.9151   -3.0905    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2141   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -0.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151    1.4095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151    2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.8405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H13NO10P2S/c6-16(7,8)3-5(4-17(9,10)11)1-2-15-18(12,13)14/h1-4H2,(H2,6,7,8)(H2,9,10,11)(H,12,13,14)

> <InChIKey>
KQAOXHPDIXHBBA-UHFFFAOYSA-N

> <SMILES>
P(=O)(O)(O)CN(CP(=O)(O)O)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H13NO10P2S

> <Major_Isotope_Mass>
328.9735398760001

> <ALogP>
-1.4852999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00003

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(((2-Hydroxyethyl)imino)bis(methylene))bisphosphonic acid

> <Precursor_SMILES>
OCCN(CP(O)(O)=O)CP(O)(O)=O

> <Precursor_InChI>
InChI=1S/C4H13NO7P2/c6-2-1-5(3-13(7,8)9)4-14(10,11)12/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12)

> <Precursor_InChIKey>
YAWYUSRBDMEKHZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
249.0167

$$$$
BTM00004
  CDK     01272321382D

 19 19  0  0  1  0  0  0  0  0999 V2000
    4.2273   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-3(9(16)17-2)18-10-6(13)4(11)5(12)7(19-10)8(14)15/h3-7,10-13H,1-2H3,(H,14,15)/t3-,4?,5?,6?,7?,10?/m1/s1

> <InChIKey>
XIINLMYBJSDKJG-GIXFWYESSA-N

> <SMILES>
O=C(OC)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.1996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00004

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Methyl lactate

> <Precursor_SMILES>
COC(=O)[C@@H](C)O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m1/s1

> <Precursor_InChIKey>
LPEKGGXMPWTOCB-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00005
  CDK     01272321382D

 11 10  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O6S/c1-3(4(5)9-2)10-11(6,7)8/h3H,1-2H3,(H,6,7,8)/t3-/m1/s1

> <InChIKey>
KJAKOKNDUSMPCB-GSVOUGTGSA-N

> <SMILES>
O=C(OC)[C@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O6S

> <Major_Isotope_Mass>
184.00415897599999

> <ALogP>
-0.6037000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00005

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(+)-Methyl lactate

> <Precursor_SMILES>
COC(=O)[C@@H](C)O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m1/s1

> <Precursor_InChIKey>
LPEKGGXMPWTOCB-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM00006
  CDK     01272321382D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5697    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    4.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    8.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    7.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    4.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796    2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  1  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 15 10  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19ClO9/c1-6-5-8(17)3-4-9(6)24-7(2)15(23)26-16-12(20)10(18)11(19)13(25-16)14(21)22/h3-5,7,10-13,16,18-20H,1-2H3,(H,21,22)/t7-,10?,11?,12?,13?,16?/m0/s1

> <InChIKey>
WXWLCNDAUOKJDU-INGNVMCOSA-N

> <SMILES>
ClC1=CC(=C(O[C@H](C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19ClO9

> <Major_Isotope_Mass>
390.07175986799996

> <ALogP>
0.9689000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00006

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-2-(4-Chloro-2-methylphenoxy)propionic acid

> <Precursor_SMILES>
CC(OC1=C(C)C=C(Cl)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1

> <Precursor_InChIKey>
WNTGYJSOUMFZEP-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0396

$$$$
BTM00007
  CDK     01272321382D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -4.4275   -1.4265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -2.7251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8240   -2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -2.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3235   -5.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235   -5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -6.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737   -4.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -4.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  7 10  1  6  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14ClNO4/c1-7-5-9(13)3-4-10(7)18-8(2)12(17)14-6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16)/t8-/m0/s1

> <InChIKey>
RZOLJRBHYVABJE-QMMMGPOBSA-N

> <SMILES>
ClC1=CC(=C(O[C@H](C(=O)NCC(O)=O)C)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14ClNO4

> <Major_Isotope_Mass>
271.06113560800003

> <ALogP>
1.9344999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00007

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(+/-)-2-(4-Chloro-2-methylphenoxy)propionic acid

> <Precursor_SMILES>
CC(OC1=C(C)C=C(Cl)C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1

> <Precursor_InChIKey>
WNTGYJSOUMFZEP-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0396

$$$$
BTM00008
  CDK     01272321382D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.6172    1.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    6.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    6.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    5.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    5.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    4.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H24O8/c20-12-13(21)15(17(24)25)26-18(14(12)22)27-19(9-5-2-6-10-19)16(23)11-7-3-1-4-8-11/h1,3-4,7-8,12-15,18,20-22H,2,5-6,9-10H2,(H,24,25)

> <InChIKey>
MMZJRQQHCSANJZ-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=CC=C1)C2(OC3OC(C(O)=O)C(C(C3O)O)O)CCCCC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H24O8

> <Major_Isotope_Mass>
380.147117728

> <ALogP>
-1.1826999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00008

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(1-Hydroxycyclohexyl)(phenyl)methanone

> <Precursor_SMILES>
OC1(CCCCC1)C(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

> <Precursor_InChIKey>
QNODIIQQMGDSEF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
204.1150

$$$$
BTM00009
  CDK     01272321382D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.2904    5.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    3.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    4.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0436    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    6.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    6.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  8  4  1  6  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 10 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  9  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H33NO8/c1-23(2)12-14-7-4-5-10-22(14,13-8-6-9-15(11-13)29-3)31-21-18(26)16(24)17(25)19(30-21)20(27)28/h6,8-9,11,14,16-19,21,24-26H,4-5,7,10,12H2,1-3H3,(H,27,28)/t14-,16?,17?,18?,19?,21?,22+/m1/s1

> <InChIKey>
CCAXMZMXKGWCIF-MBPBYRKQSA-N

> <SMILES>
O(C1=CC(=CC=C1)[C@]2(OC3OC(C(O)=O)C(C(C3O)O)O)[C@H](CCCC2)CN(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H33NO8

> <Major_Isotope_Mass>
439.220617016

> <ALogP>
-0.7461999999999982

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00009

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(1R,2R)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol

> <Precursor_SMILES>
COC1=CC(=CC=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <Precursor_InChI>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

> <Precursor_InChIKey>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.1885

$$$$
BTM00010
  CDK     01272321382D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.8231   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -4.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -3.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -3.9274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5498   -5.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.4266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3624   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -5.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    4.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  8  4  1  6  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 10 15  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 16  1  0  0  0  0 
M  CHG  1  16   1
M  END
> <InChI>
InChI=1S/C22H33NO8/c1-23(2,20-18(26)16(24)17(25)19(31-20)21(27)28)12-14-7-4-5-10-22(14,29)13-8-6-9-15(11-13)30-3/h6,8-9,11,14,16-20,24-26,29H,4-5,7,10,12H2,1-3H3/p+1/t14-,16?,17?,18?,19?,20?,22+/m1/s1

> <InChIKey>
VLDOVQKBUUIFFH-NSNDPAONSA-O

> <SMILES>
O(C1=CC(=CC=C1)[C@]2(O)[C@H](CCCC2)C[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H34NO8

> <Major_Isotope_Mass>
440.228442048

> <ALogP>
-2.5094999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00010

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(1R,2R)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol

> <Precursor_SMILES>
COC1=CC(=CC=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <Precursor_InChI>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

> <Precursor_InChIKey>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.1885

$$$$
BTM00011
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.6332    2.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    2.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    4.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    5.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    7.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    9.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    7.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    4.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3623    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0527    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26N2O13/c19-8(20)5-17(1-2-18(6-9(21)22)7-10(23)24)3-4-30-16-13(27)11(25)12(26)14(31-16)15(28)29/h11-14,16,25-27H,1-7H2,(H,19,20)(H,21,22)(H,23,24)(H,28,29)

> <InChIKey>
JRMRNXZICYNCOP-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26N2O13

> <Major_Isotope_Mass>
454.143488892

> <ALogP>
-3.3569999999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00011

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00012
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.5948   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    7.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829   10.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   12.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   10.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0808    7.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    8.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 16  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26N2O13/c19-4-3-17(1-2-18(5-8(20)21)6-9(22)23)7-10(24)30-16-13(27)11(25)12(26)14(31-16)15(28)29/h11-14,16,19,25-27H,1-7H2,(H,20,21)(H,22,23)(H,28,29)

> <InChIKey>
YCSBPXDRJHKLNA-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26N2O13

> <Major_Isotope_Mass>
454.14348889199994

> <ALogP>
-3.5145

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00012

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00013
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.9739    1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    3.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    4.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    5.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    4.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    5.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    7.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    9.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    7.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    4.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    5.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    4.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    3.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565    3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3535    2.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0647    4.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3662    5.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7465    5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474    7.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0648    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26N2O13/c19-4-3-17(5-8(20)21)1-2-18(6-9(22)23)7-10(24)30-16-13(27)11(25)12(26)14(31-16)15(28)29/h11-14,16,19,25-27H,1-7H2,(H,20,21)(H,22,23)(H,28,29)

> <InChIKey>
JLKJAGIGQCEASO-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CCN(CC(=O)O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26N2O13

> <Major_Isotope_Mass>
454.14348889199994

> <ALogP>
-3.5145

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00013

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00014
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.2229   -0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -3.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -2.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   -2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   -3.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -4.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -6.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -6.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -4.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -5.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4697   -3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690   -4.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4707   -0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 12  1  0  0  0  0 
M  CHG  1  12   1
M  END
> <InChI>
InChI=1S/C16H26N2O13/c19-4-3-18(7-10(24)25,2-1-17(5-8(20)21)6-9(22)23)15-13(28)11(26)12(27)14(31-15)16(29)30/h11-15,19,26-28H,1-7H2,(H3-,20,21,22,23,24,25,29,30)/p+1

> <InChIKey>
DRTCXPRZWMKZJX-UHFFFAOYSA-O

> <SMILES>
O=C(O)CN(CC(=O)O)CC[N+](CC(=O)O)(CCO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27N2O13

> <Major_Isotope_Mass>
455.15131392399996

> <ALogP>
-5.1203

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00014

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00015
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
    3.3854   -4.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -5.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -6.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -3.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -6.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -6.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -8.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -6.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25  5  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C16H26N2O13/c19-4-2-17(5-8(20)21)1-3-18(6-9(22)23,7-10(24)25)15-13(28)11(26)12(27)14(31-15)16(29)30/h11-15,19,26-28H,1-7H2,(H3-,20,21,22,23,24,25,29,30)/p+1

> <InChIKey>
YZRFSTCZOSAOCG-UHFFFAOYSA-O

> <SMILES>
O=C(O)C[N+](CC(=O)O)(CCN(CC(=O)O)CCO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27N2O13

> <Major_Isotope_Mass>
455.15131392399996

> <ALogP>
-5.1203

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00015

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00016
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18N2O10S/c13-8(14)5-11(3-4-22-23(19,20)21)1-2-12(6-9(15)16)7-10(17)18/h1-7H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20,21)

> <InChIKey>
LNSMDIQMXLTBSX-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18N2O10S

> <Major_Isotope_Mass>
358.068215776

> <ALogP>
-1.7610999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00016

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00017
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   15.5885   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N3O8/c16-4-3-14(6-9(17)13-5-10(18)19)1-2-15(7-11(20)21)8-12(22)23/h16H,1-8H2,(H,13,17)(H,18,19)(H,20,21)(H,22,23)

> <InChIKey>
FRWHXDIWQQXNRR-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)NCC(O)=O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N3O8

> <Major_Isotope_Mass>
335.13286463200006

> <ALogP>
-2.5488999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00017

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00018
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N3O8/c16-4-3-14(7-11(20)21)1-2-15(8-12(22)23)6-9(17)13-5-10(18)19/h16H,1-8H2,(H,13,17)(H,18,19)(H,20,21)(H,22,23)

> <InChIKey>
JJCVFNNLMTWVTD-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)NCC(O)=O)CCN(CC(=O)O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N3O8

> <Major_Isotope_Mass>
335.13286463199995

> <ALogP>
-2.5488999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00018

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(2-Hydroxyethyl)ethylenediaminetriacetic acid

> <Precursor_SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <Precursor_InChIKey>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1114

$$$$
BTM00019
  CDK     01272321382D

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H29N3O10S/c1-3-30-15(25)7-12(18(29)31-4-2)32-9-11(16(26)20-8-14(23)24)21-13(22)6-5-10(19)17(27)28/h10-12H,3-9,19H2,1-2H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

> <InChIKey>
VMLYQSIQUMHZBC-UHFFFAOYSA-N

> <SMILES>
O=C(OCC)C(CC(=O)OCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H29N3O10S

> <Major_Isotope_Mass>
479.15736512800004

> <ALogP>
-2.2652

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00019

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
(2E)-2-Butenedioic acid diethyl ester

> <Precursor_SMILES>
CCOC(=O)\C=C\C(=O)OCC

> <Precursor_InChI>
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

> <Precursor_InChIKey>
IEPRKVQEAMIZSS-AATRIKPKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0735

$$$$
BTM00020
  CDK     01272321382D

 35 38  0  0  1  0  0  0  0  0999 V2000
    5.9996   -1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    1.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -0.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5114   -1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -3.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5112   -2.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8584    0.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -0.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -4.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   -4.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 13 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 15 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H35NO11/c1-21(2,3)35-20(32)24-16(18(30)31)22-5-10-4-11(6-22)8-23(7-10,9-22)34-19-14(27)12(25)13(26)15(33-19)17(28)29/h10-16,19,25-27H,4-9H2,1-3H3,(H,24,32)(H,28,29)(H,30,31)/t10?,11?,12?,13?,14?,15?,16-,19?,22?,23?/m1/s1

> <InChIKey>
STYZMAUAQHXIFW-VBMNHHLKSA-N

> <SMILES>
O=C(OC(C)(C)C)N[C@H](C(=O)O)C12CC3(OC4OC(C(O)=O)C(C(C4O)O)O)CC(C1)CC(C2)C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H35NO11

> <Major_Isotope_Mass>
501.22101094000004

> <ALogP>
-1.6684000000000014

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00020

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)acetic acid

> <Precursor_SMILES>
CC(C)(C)OC(=O)N[C@H](C(O)=O)C12CC3CC(CC(O)(C3)C1)C2

> <Precursor_InChI>
InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1

> <Precursor_InChIKey>
UKCKDSNFBFHSHC-ZEJPWUNMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
325.1889

$$$$
BTM00021
  CDK     01272321382D

 27 29  0  0  1  0  0  0  0  0999 V2000
    5.9996   -1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    1.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -0.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5114   -1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -3.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941   -5.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910   -2.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -3.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -2.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 14 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H30N2O6/c1-17(2,3)27-16(25)21-14(15(24)20-9-13(22)23)18-5-11-4-12(6-18)8-19(26,7-11)10-18/h11-12,14,26H,4-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t11?,12?,14-,18?,19?/m1/s1

> <InChIKey>
BUVLRIMBVIBXQD-UCHXVPJLSA-N

> <SMILES>
O=C(OC(C)(C)C)N[C@H](C(=O)NCC(O)=O)C12CC3(O)CC(C1)CC(C2)C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H30N2O6

> <Major_Isotope_Mass>
382.21038668

> <ALogP>
-0.8603000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00021

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)acetic acid

> <Precursor_SMILES>
CC(C)(C)OC(=O)N[C@H](C(O)=O)C12CC3CC(CC(O)(C3)C1)C2

> <Precursor_InChI>
InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1

> <Precursor_InChIKey>
UKCKDSNFBFHSHC-ZEJPWUNMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
325.1889

$$$$
BTM00022
  CDK     01272321382D

 35 40  0  0  1  0  0  0  0  0999 V2000
    6.3890    3.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    2.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0570    1.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5570    1.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8070   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1930   -0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1930    2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    2.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8070    2.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5570    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4310    0.6109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2742   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1882    2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4330    3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1884    5.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6884    5.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4239    6.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659    7.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    6.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    5.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    7.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    8.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    7.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  6  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 20 22  1  1  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 12  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H36O9/c1-24-6-5-15-12(16(24)13-9-14(13)21(24)30)4-8-26(33)10-11(3-7-25(15,26)2)34-23-19(29)17(27)18(28)20(35-23)22(31)32/h4,8,11-20,23,27-29,33H,3,5-7,9-10H2,1-2H3,(H,31,32)/t11-,12+,13+,14-,15-,16+,17?,18?,19?,20?,23?,24-,25+,26-/m0/s1

> <InChIKey>
LELJPCNJTTWBGL-XDQIPNKNSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3C=C[C@]4(O)C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@@]4([C@H]3CC2)C)[C@H]6[C@@H]1C6)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H36O9

> <Major_Isotope_Mass>
492.235932732

> <ALogP>
-2.392100000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00022

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(2S,4aR,4bS,6aS,7aS,8aS,8bS,10aR)-2,10a-Dihydroxy-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,8c,10a-tetradecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-7(1H)-one

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1

> <Precursor_InChIKey>
IYCDFUCBUZDDIU-MBYPHNFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM00023
  CDK     01272321382D

 27 31  0  0  1  0  0  0  0  0999 V2000
    5.1800   -0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -2.2172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1027   -2.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2210   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    6.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    5.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    7.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  6  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 20 22  1  1  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H28O6S/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)21)4-8-20(22)10-11(26-27(23,24)25)3-7-19(15,20)2/h4,8,11-16,22H,3,5-7,9-10H2,1-2H3,(H,23,24,25)/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1

> <InChIKey>
JUWBMZNOVUBGRO-MBYPHNFESA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3C=C[C@]4(O)C[C@@H](OS(O)(=O)=O)CC[C@@]4([C@H]3CC2)C)[C@H]5[C@@H]1C5)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H28O6S

> <Major_Isotope_Mass>
396.160659616

> <ALogP>
-0.7962000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00023

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(2S,4aR,4bS,6aS,7aS,8aS,8bS,10aR)-2,10a-Dihydroxy-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,8c,10a-tetradecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-7(1H)-one

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1

> <Precursor_InChIKey>
IYCDFUCBUZDDIU-MBYPHNFESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM00024
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.9228   10.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    8.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    8.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    6.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    5.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    8.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    5.7575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    4.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4695    5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7685    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7685    8.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0675    5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3666    6.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0675    4.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704    2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H27N3O7S/c1-12(10-24)18(13-5-3-2-4-6-13)31-11-15(19(28)22-9-17(26)27)23-16(25)8-7-14(21)20(29)30/h2-6,10,12,14-15,18H,7-9,11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

> <InChIKey>
ZCDCJCNNNVQUNS-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H27N3O7S

> <Major_Isotope_Mass>
453.156971204

> <ALogP>
-0.9399

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00024

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
(2Z)-2-Methyl-3-phenyl-2-propenal

> <Precursor_SMILES>
C\C(C=O)=C\C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-

> <Precursor_InChIKey>
VLUMOWNVWOXZAU-CLFYSBASSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.0731

$$$$
BTM00025
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233    2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4363    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8517    2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3289    2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H31N3O9SSi/c1-26-30(27-2,28-3)8-4-7-29-10-12(15(23)18-9-14(21)22)19-13(20)6-5-11(17)16(24)25/h11-12H,4-10,17H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
RWPODJUGKVDIGN-UHFFFAOYSA-N

> <SMILES>
C(CC[Si](OC)(OC)OC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H31N3O9SSi

> <Major_Isotope_Mass>
469.155027102

> <ALogP>
-2.1037000000000017

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00025

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
(3-Chloropropyl)trimethoxysilane

> <Precursor_SMILES>
CO[Si](CCCCl)(OC)OC

> <Precursor_InChI>
InChI=1S/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3

> <Precursor_InChIKey>
OXYZDRAJMHGSMW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.0478

$$$$
BTM00026
  CDK     01272321382D

 35 39  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1709   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4866   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7905   -2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7679    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1806    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 12  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O10/c1-24-5-3-11(34-23-20(31)18(29)19(30)21(35-23)22(32)33)7-10(24)8-13(26)16-12(24)4-6-25(2)15(28)9-14(27)17(16)25/h8,11-14,16-21,23,26-27,29-31H,3-7,9H2,1-2H3,(H,32,33)/t11-,12-,13-,14-,16-,17-,18?,19?,20?,21?,23?,24-,25+/m0/s1

> <InChIKey>
MOTXKPQRROFMNS-CZQBOLJBSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@@H](O)C=C4C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@@]4([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O10

> <Major_Isotope_Mass>
496.23084735199996

> <ALogP>
-2.8091000000000013

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00026

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta)-3,7,15-Trihydroxyandrost-5-en-17-one

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](O)CC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-KFXHTDORSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00027
  CDK     01272321382D

 35 39  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085   -4.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -7.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -7.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -8.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32  7  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O10/c1-24-5-3-11(26)7-10(24)8-14(34-23-20(31)18(29)19(30)21(35-23)22(32)33)16-12(24)4-6-25(2)15(28)9-13(27)17(16)25/h8,11-14,16-21,23,26-27,29-31H,3-7,9H2,1-2H3,(H,32,33)/t11-,12-,13-,14-,16-,17-,18?,19?,20?,21?,23?,24-,25+/m0/s1

> <InChIKey>
FQLSPROJDPBXOF-CZQBOLJBSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@@H](OC4OC(C(C(C4O)O)O)C(O)=O)C=C5C[C@@H](O)CC[C@@]5([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O10

> <Major_Isotope_Mass>
496.23084735199996

> <ALogP>
-2.8091000000000013

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00027

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta)-3,7,15-Trihydroxyandrost-5-en-17-one

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](O)CC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-KFXHTDORSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00028
  CDK     01272321382D

 27 30  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H28O7S/c1-18-5-3-11(26-27(23,24)25)7-10(18)8-13(20)16-12(18)4-6-19(2)15(22)9-14(21)17(16)19/h8,11-14,16-17,20-21H,3-7,9H2,1-2H3,(H,23,24,25)/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1

> <InChIKey>
LFVSRMGPMWMNKX-KFXHTDORSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@@H](O)C=C4C[C@@H](OS(O)(=O)=O)CC[C@@]4([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H28O7S

> <Major_Isotope_Mass>
400.155574236

> <ALogP>
-1.2132000000000025

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00028

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta)-3,7,15-Trihydroxyandrost-5-en-17-one

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](O)CC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-KFXHTDORSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00029
  CDK     01272321382D

 27 30  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -4.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -4.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -5.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H28O7S/c1-18-5-3-11(20)7-10(18)8-14(26-27(23,24)25)16-12(18)4-6-19(2)15(22)9-13(21)17(16)19/h8,11-14,16-17,20-21H,3-7,9H2,1-2H3,(H,23,24,25)/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1

> <InChIKey>
LZHLFFDLWGODBA-KFXHTDORSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@@H](OS(O)(=O)=O)C=C4C[C@@H](O)CC[C@@]4([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H28O7S

> <Major_Isotope_Mass>
400.155574236

> <ALogP>
-1.2132000000000025

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00029

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta)-3,7,15-Trihydroxyandrost-5-en-17-one

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](O)CC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-KFXHTDORSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00030
  CDK     01272321382D

 35 39  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1709   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4866   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7905   -2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7679    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1806    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 12  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O10/c1-24-5-3-11(34-23-20(31)18(29)19(30)21(35-23)22(32)33)7-10(24)8-13(26)16-12(24)4-6-25(2)15(28)9-14(27)17(16)25/h8,11-14,16-21,23,26-27,29-31H,3-7,9H2,1-2H3,(H,32,33)/t11-,12-,13+,14-,16-,17-,18?,19?,20?,21?,23?,24-,25+/m0/s1

> <InChIKey>
MOTXKPQRROFMNS-KMIDIUGNSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@H](O)C=C4C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@@]4([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O10

> <Major_Isotope_Mass>
496.23084735199996

> <ALogP>
-2.8091000000000013

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00030

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta,7alpha,15alpha)-3,7,15-Trihydroxy-androst-5-en-17-one

> <Precursor_SMILES>
[H][C@]1(O)CC(=O)[C@@]2(C)CC[C@@]3([H])[C@]([H])([C@]12[H])[C@]([H])(O)C=C1C[C@@]([H])(O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13+,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-NSSDSGNWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00031
  CDK     01272321382D

 35 39  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085   -4.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -7.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -7.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -8.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32  7  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36O10/c1-24-5-3-11(26)7-10(24)8-14(34-23-20(31)18(29)19(30)21(35-23)22(32)33)16-12(24)4-6-25(2)15(28)9-13(27)17(16)25/h8,11-14,16-21,23,26-27,29-31H,3-7,9H2,1-2H3,(H,32,33)/t11-,12-,13-,14+,16-,17-,18?,19?,20?,21?,23?,24-,25+/m0/s1

> <InChIKey>
FQLSPROJDPBXOF-RQUFVAIFSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@H](OC4OC(C(C(C4O)O)O)C(O)=O)C=C5C[C@@H](O)CC[C@@]5([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36O10

> <Major_Isotope_Mass>
496.230847352

> <ALogP>
-2.8091000000000013

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00031

> <Reaction>
7-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0161

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta,7alpha,15alpha)-3,7,15-Trihydroxy-androst-5-en-17-one

> <Precursor_SMILES>
[H][C@]1(O)CC(=O)[C@@]2(C)CC[C@@]3([H])[C@]([H])([C@]12[H])[C@]([H])(O)C=C1C[C@@]([H])(O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13+,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-NSSDSGNWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00032
  CDK     01272321382D

 27 30  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1770   -2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -1.8104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -0.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  1  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H28O7S/c1-18-5-3-11(26-27(23,24)25)7-10(18)8-13(20)16-12(18)4-6-19(2)15(22)9-14(21)17(16)19/h8,11-14,16-17,20-21H,3-7,9H2,1-2H3,(H,23,24,25)/t11-,12-,13+,14-,16-,17-,18-,19+/m0/s1

> <InChIKey>
LFVSRMGPMWMNKX-NSSDSGNWSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@H](O)C=C4C[C@@H](OS(O)(=O)=O)CC[C@@]4([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H28O7S

> <Major_Isotope_Mass>
400.155574236

> <ALogP>
-1.2132000000000025

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00032

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta,7alpha,15alpha)-3,7,15-Trihydroxy-androst-5-en-17-one

> <Precursor_SMILES>
[H][C@]1(O)CC(=O)[C@@]2(C)CC[C@@]3([H])[C@]([H])([C@]12[H])[C@]([H])(O)C=C1C[C@@]([H])(O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13+,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-NSSDSGNWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00033
  CDK     01272321382D

 27 30  0  0  1  0  0  0  0  0999 V2000
    4.1153    3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2189   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -4.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -4.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -5.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  3 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H28O7S/c1-18-5-3-11(20)7-10(18)8-14(26-27(23,24)25)16-12(18)4-6-19(2)15(22)9-13(21)17(16)19/h8,11-14,16-17,20-21H,3-7,9H2,1-2H3,(H,23,24,25)/t11-,12-,13-,14+,16-,17-,18-,19+/m0/s1

> <InChIKey>
LZHLFFDLWGODBA-LJKFIGEVSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@@H]3[C@H](OS(O)(=O)=O)C=C4C[C@@H](O)CC[C@@]4([C@H]3CC2)C)[C@H](C1)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H28O7S

> <Major_Isotope_Mass>
400.155574236

> <ALogP>
-1.2132000000000025

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00033

> <Reaction>
7-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0504

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(3beta,7alpha,15alpha)-3,7,15-Trihydroxy-androst-5-en-17-one

> <Precursor_SMILES>
[H][C@]1(O)CC(=O)[C@@]2(C)CC[C@@]3([H])[C@]([H])([C@]12[H])[C@]([H])(O)C=C1C[C@@]([H])(O)CC[C@]31C

> <Precursor_InChI>
InChI=1S/C19H28O4/c1-18-5-3-11(20)7-10(18)8-13(21)16-12(18)4-6-19(2)15(23)9-14(22)17(16)19/h8,11-14,16-17,20-22H,3-7,9H2,1-2H3/t11-,12-,13+,14-,16-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
FTEHGIIZAGEILF-NSSDSGNWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
320.1987

$$$$
BTM00034
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -9.1094   -0.7153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0734   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1451   -1.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4086    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8105    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    0.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -2.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    2.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 13  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26N2O10S/c17-9-10(18)12(13(20)21)26-14(11(9)19)25-7-5-15-1-3-16(4-2-15)6-8-27(22,23)24/h9-12,14,17-19H,1-8H2,(H,20,21)(H,22,23,24)

> <InChIKey>
BRWQIHWSCPUINJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)CCN1CCN(CCOC2OC(C(O)=O)C(C(C2O)O)O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26N2O10S

> <Major_Isotope_Mass>
414.130816032

> <ALogP>
-2.527299999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00034

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid

> <Precursor_SMILES>
OCCN1CCN(CCS(O)(=O)=O)CC1

> <Precursor_InChI>
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

> <Precursor_InChIKey>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
238.0987

$$$$
BTM00035
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -6.4959   -0.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4599   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    2.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    1.8996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616    0.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18N2O7S2/c11-18(12,13)8-6-10-3-1-9(2-4-10)5-7-17-19(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)

> <InChIKey>
GCPRROLWLDGSDS-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)CCN1CCN(CCOS(O)(=O)=O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18N2O7S2

> <Major_Isotope_Mass>
318.055542916

> <ALogP>
-0.9313999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00035

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid

> <Precursor_SMILES>
OCCN1CCN(CCS(O)(=O)=O)CC1

> <Precursor_InChI>
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

> <Precursor_InChIKey>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
238.0987

$$$$
BTM00036
  CDK     01272321382D

 27 29  0  0  1  0  0  0  0  0999 V2000
    0.9900    1.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -3.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -3.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    1.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8607    2.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -5.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -7.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -7.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -9.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -7.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -7.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285   -5.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -7.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -9.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -7.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18N2O9S/c1-2-4-3-27-12-5(16)11(21)17(12)6(4)14(24)26-15-9(20)7(18)8(19)10(25-15)13(22)23/h2,5,7-10,12,15,18-20H,1,3,16H2,(H,22,23)/t5-,7?,8?,9?,10?,12-,15?/m1/s1

> <InChIKey>
XPXJILSAPZWGEP-SYBMMVSFSA-N

> <SMILES>
S1[C@H]2N(C(C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)=C(C1)C=C)C(=O)[C@H]2N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18N2O9S

> <Major_Isotope_Mass>
402.07330115599996

> <ALogP>
-2.3165000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00036

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <Precursor_SMILES>
N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1

> <Precursor_InChIKey>
GQLGFBRMCCVQLU-SVGQVSJJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.0412

$$$$
BTM00037
  CDK     01272321382D

 19 20  0  0  1  0  0  0  0  0999 V2000
    0.9900    1.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    1.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -3.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    1.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8607    2.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -7.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -5.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -4.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -3.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  1  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13N3O4S/c1-2-5-4-19-11-7(12)10(18)14(11)8(5)9(17)13-3-6(15)16/h2,7,11H,1,3-4,12H2,(H,13,17)(H,15,16)/t7-,11-/m1/s1

> <InChIKey>
SDYKYOWTLIBVPV-RDDDGLTNSA-N

> <SMILES>
S1[C@H]2N(C(C(=O)NCC(O)=O)=C(C1)C=C)C(=O)[C@H]2N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13N3O4S

> <Major_Isotope_Mass>
283.062676896

> <ALogP>
-1.3509000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00037

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
(6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <Precursor_SMILES>
N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1

> <Precursor_InChIKey>
GQLGFBRMCCVQLU-SVGQVSJJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.0412

$$$$
BTM00038
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.9301    0.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    3.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    3.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    6.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    6.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 13  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+

> <InChIKey>
HBQGHTRBYUFZLV-ONEGZZNKSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O8

> <Major_Isotope_Mass>
340.1158176

> <ALogP>
0.750300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00038

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(E)-Isoeugenol

> <Precursor_SMILES>
COC1=CC(\C=C\C)=CC=C1O

> <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

> <Precursor_InChIKey>
BJIOGJUNALELMI-ONEGZZNKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0837

$$$$
BTM00039
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.0217   -1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    3.0932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    4.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b4-3+

> <InChIKey>
HRHBRUPGUDLQIF-ONEGZZNKSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12O5S

> <Major_Isotope_Mass>
244.040544484

> <ALogP>
2.1597

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00039

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
(E)-Isoeugenol

> <Precursor_SMILES>
COC1=CC(\C=C\C)=CC=C1O

> <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

> <Precursor_InChIKey>
BJIOGJUNALELMI-ONEGZZNKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0837

$$$$
BTM00040
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
   16.8875    3.7500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233    2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4363    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8517    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H28N4O9SSi/c1-27-30(3,28-2)8-18-15(26)29-7-10(13(23)17-6-12(21)22)19-11(20)5-4-9(16)14(24)25/h9-10H,4-8,16H2,1-3H3,(H,17,23)(H,18,26)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
VPQVULMPXUHNSL-UHFFFAOYSA-N

> <SMILES>
[Si](OC)(OC)(CNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H28N4O9SSi

> <Major_Isotope_Mass>
468.134626006

> <ALogP>
-1.313999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00040

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
(Isocyanatomethyl)(dimethoxy)methylsilane

> <Precursor_SMILES>
CO[Si](C)(CN=C=O)OC

> <Precursor_InChI>
InChI=1S/C5H11NO3Si/c1-8-10(3,9-2)5-6-4-7/h5H2,1-3H3

> <Precursor_InChIKey>
HENJUOQEQGBPSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0508

$$$$
BTM00041
  CDK     01272321382D

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.6385    2.5739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7333   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -2.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  1  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 12 21  2  0  0  0  0 
  1 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C18H20N3OS/c1-18(14-10-6-4-7-11-14)16(22)21(17(19-18)23(2)3)20-15-12-8-5-9-13-15/h4-13,20H,1-3H3/q+1/t18-/m0/s1

> <InChIKey>
IXFKRHJJKITCDS-SFHVURJKSA-N

> <SMILES>
[S+](C1=N[C@](C2=CC=CC=C2)(C)C(N1NC3=CC=CC=C3)=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N3OS

> <Major_Isotope_Mass>
326.13270825999996

> <ALogP>
3.6155000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00041

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
(S)-1-Anilino-4-methyl-2-methylthio-4-phenylimidazolin-5-one

> <Precursor_SMILES>
CSC1=N[C@](C)(C(=O)N1NC1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1

> <Precursor_InChIKey>
LMVPQMGRYSRMIW-KRWDZBQOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
311.1092

$$$$
BTM00042
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5700    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    6.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    7.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    7.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    7.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    9.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    9.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    3.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -1.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,7,11-14,16-19H,4,6,8H2,1-3H3,(H,20,21)/b10-7-

> <InChIKey>
XJJHWRIXQMBBGX-YFHOEESVSA-N

> <SMILES>
O(C/C=C(\CCC=C(C)C)/C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O7

> <Major_Isotope_Mass>
330.167853172

> <ALogP>
0.6950000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00042

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(Z)-Nerol

> <Precursor_SMILES>
CC(C)=CCC\C(C)=C/CO

> <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

> <Precursor_InChIKey>
GLZPCOQZEFWAFX-YFHOEESVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.1357

$$$$
BTM00043
  CDK     01272321382D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.1962   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/b10-7-

> <InChIKey>
OLJYZVCOHXCPAB-YFHOEESVSA-N

> <SMILES>
O(C/C=C(\CCC=C(C)C)/C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O4S

> <Major_Isotope_Mass>
234.092580056

> <ALogP>
2.2908999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00043

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
(Z)-Nerol

> <Precursor_SMILES>
CC(C)=CCC\C(C)=C/CO

> <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

> <Precursor_InChIKey>
GLZPCOQZEFWAFX-YFHOEESVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.1357

$$$$
BTM00044
  CDK     01272321382D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.1800    2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -3.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    2.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -3.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078    5.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    5.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    7.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    4.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 19  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  ISO  1   6   2
M  ISO  1   9   2
M  ISO  1  10   2
M  ISO  1  13   2
M  ISO  1  16   2
M  ISO  1  17   2
M  ISO  1  18   2
M  END
> <InChI>
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/i1D,2D,3D,4D,5D,6D,7D

> <InChIKey>
KEQWBZWOGRCILF-GSNKEKJESA-N

> <SMILES>
O(C=1C=2C(C([2H])=C(C1[2H])[2H])=C(C([2H])=C(C2[2H])[2H])[2H])C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16O7

> <Major_Isotope_Mass>
320.089602852

> <ALogP>
0.7962000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00044

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
(~2~H_7_)Naphthalen-1-ol

> <Precursor_SMILES>
[2H]C1=C([2H])C([2H])=C2C(O)=C([2H])C([2H])=C([2H])C2=C1[2H]

> <Precursor_InChI>
InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H/i1D,2D,3D,4D,5D,6D,7D

> <Precursor_InChIKey>
KJCVRFUGPWSIIH-GSNKEKJESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0575

$$$$
BTM00045
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.8654    7.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    5.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    8.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0808    7.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   10.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   12.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829   10.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H40N2O10/c1-11(23)7-21(8-12(2)24)5-6-22(9-13(3)25)10-14(4)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h11-18,20,23-28H,5-10H2,1-4H3,(H,29,30)

> <InChIKey>
WORDVUOERQJMNX-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)CCN(CC(O)C)CC(O)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H40N2O10

> <Major_Isotope_Mass>
468.26829547999995

> <ALogP>
-3.3863000000000008

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00045

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1â€²,1â€²â€²,1â€²â€²â€²-(Ethylenedinitrilo)tetrakis(2-propanol)

> <Precursor_SMILES>
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

> <Precursor_InChIKey>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.2362

$$$$
BTM00046
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.0885   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -2.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -4.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -3.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -6.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9530   -0.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9173    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4045    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274    1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3689    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3720    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8491   -6.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5504   -5.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2510   -6.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5512   -3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519   -3.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2519   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5512   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5519    0.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8504   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1497   -0.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8504   -3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1494   -3.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 11  1  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C20H40N2O10/c1-11(23)7-21(8-12(2)24)5-6-22(9-13(3)25,10-14(4)26)19-17(29)15(27)16(28)18(32-19)20(30)31/h11-19,23-29H,5-10H2,1-4H3/p+1

> <InChIKey>
GUUYOMGLYDKXRK-UHFFFAOYSA-O

> <SMILES>
OC(CN(CC(O)C)CC[N+](CC(O)C)(CC(O)C)C1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H41N2O10

> <Major_Isotope_Mass>
469.276120512

> <ALogP>
-5.149600000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00046

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1â€²,1â€²â€²,1â€²â€²â€²-(Ethylenedinitrilo)tetrakis(2-propanol)

> <Precursor_SMILES>
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

> <Precursor_InChIKey>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.2362

$$$$
BTM00047
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793   -5.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -4.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H32N2O7S/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)23-24(20,21)22/h11-14,17-19H,5-10H2,1-4H3,(H,20,21,22)

> <InChIKey>
ZCXHIAXOCFNKQW-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)CCN(CC(O)C)CC(O)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H32N2O7S

> <Major_Isotope_Mass>
372.193022364

> <ALogP>
-1.7904000000000015

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00047

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1â€²,1â€²â€²,1â€²â€²â€²-(Ethylenedinitrilo)tetrakis(2-propanol)

> <Precursor_SMILES>
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

> <Precursor_InChIKey>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.2362

$$$$
BTM00048
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3204    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O9/c1-5(13)3-19-4-6(2)20-12-9(16)7(14)8(15)10(21-12)11(17)18/h5-10,12-16H,3-4H2,1-2H3,(H,17,18)

> <InChIKey>
ITKUFXBEHDBMPD-UHFFFAOYSA-N

> <SMILES>
O(CC(O)C)CC(OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O9

> <Major_Isotope_Mass>
310.126382284

> <ALogP>
-2.6944

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00048

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1'-Oxybis-2-propanol

> <Precursor_SMILES>
CC(O)COCC(C)O

> <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3

> <Precursor_InChIKey>
AZUXKVXMJOIAOF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0942

$$$$
BTM00049
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O6S/c1-5(7)3-11-4-6(2)12-13(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10)

> <InChIKey>
RLMPUJWHSCOGCC-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O6S

> <Major_Isotope_Mass>
214.05110916799998

> <ALogP>
-1.0984999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00049

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1'-Oxybis-2-propanol

> <Precursor_SMILES>
CC(O)COCC(C)O

> <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3

> <Precursor_InChIKey>
AZUXKVXMJOIAOF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0942

$$$$
BTM00050
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H29NO8/c1-10-4-6-13(7-5-10)20(8-11(2)21)9-12(3)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h4-7,11-12,14-17,19,21-24H,8-9H2,1-3H3,(H,25,26)

> <InChIKey>
DRSNBMPHQLMNRT-UHFFFAOYSA-N

> <SMILES>
O(C(CN(C1=CC=C(C)C=C1)CC(O)C)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H29NO8

> <Major_Isotope_Mass>
399.189316888

> <ALogP>
-0.1390999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00050

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1'-[(4-Methylphenyl)azanediyl]di(propan-2-ol)

> <Precursor_SMILES>
CC(O)CN(CC(C)O)C1=CC=C(C)C=C1

> <Precursor_InChI>
InChI=1S/C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3

> <Precursor_InChIKey>
JFZVSHAMRZPOPA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
223.1572

$$$$
BTM00051
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.2995   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -4.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -3.8408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -3.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H21NO5S/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)19-20(16,17)18/h4-7,11-12,15H,8-9H2,1-3H3,(H,16,17,18)

> <InChIKey>
ZEYWNANJTPNCPW-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H21NO5S

> <Major_Isotope_Mass>
303.11404377200006

> <ALogP>
1.4567999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00051

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1'-[(4-Methylphenyl)azanediyl]di(propan-2-ol)

> <Precursor_SMILES>
CC(O)CN(CC(C)O)C1=CC=C(C)C=C1

> <Precursor_InChI>
InChI=1S/C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3

> <Precursor_InChIKey>
JFZVSHAMRZPOPA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
223.1572

$$$$
BTM00052
  CDK     01272321382D

 44 43  0  0  0  0  0  0  0  0999 V2000
   12.3396    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3396    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9376    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5357    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5357    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8348   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1338    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8348   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1338   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5357   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2009    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6781    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6423    5.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1292    6.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1195    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6325    3.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    5.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2725    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7855    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7415    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
 27 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H43N3O12S/c1-7-28(13-41-25(38)16(2)3,14-42-26(39)17(4)5)15-43-27(40)18(6)11-44-12-20(23(35)30-10-22(33)34)31-21(32)9-8-19(29)24(36)37/h18-20H,2,4,7-15,29H2,1,3,5-6H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

> <InChIKey>
LGVSBGFTGCOCNE-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H43N3O12S

> <Major_Isotope_Mass>
645.256744816

> <ALogP>
-0.3533000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00052

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1,1-Trimethylolpropane trimethacrylate

> <Precursor_SMILES>
CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3

> <Precursor_InChIKey>
OKKRPWIIYQTPQF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
338.1729

$$$$
BTM00053
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h6-8H,1-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

> <InChIKey>
KKLXDHPNYASVSX-UHFFFAOYSA-N

> <SMILES>
C(Cl)(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl2N3O6S

> <Major_Isotope_Mass>
403.03716168799997

> <ALogP>
-1.2443000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00053

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1,2-Trichloroethane

> <Precursor_SMILES>
ClCC(Cl)Cl

> <Precursor_InChI>
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2

> <Precursor_InChIKey>
UBOXGVDOUJQMTN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.9300

$$$$
BTM00054
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   15.5885   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl2N3O6S/c13-8(14)5-24-4-7(11(21)16-3-10(19)20)17-9(18)2-1-6(15)12(22)23/h6-8H,1-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

> <InChIKey>
YAYZNQYYOOGDMZ-UHFFFAOYSA-N

> <SMILES>
ClC(Cl)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl2N3O6S

> <Major_Isotope_Mass>
403.03716168799997

> <ALogP>
-1.4549000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00054

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1,2-Trichloroethane

> <Precursor_SMILES>
ClCC(Cl)Cl

> <Precursor_InChI>
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2

> <Precursor_InChIKey>
UBOXGVDOUJQMTN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.9300

$$$$
BTM00055
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    3.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  6  9  1  6  0  0  0 
  2 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O7/c1-5-9(2)7-6-8-16(3,4)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)/t9-,10?,11?,12?,13?,15?/m1/s1

> <InChIKey>
GOTXEFNJFPMUMN-LHALRJPCSA-N

> <SMILES>
O(C(CCC[C@@H](C=C)C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O7

> <Major_Isotope_Mass>
332.183503236

> <ALogP>
-0.44680000000000064

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00055

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,1,5-Trimethyl-6-heptenol

> <Precursor_SMILES>
CC(CCCC(C)(C)O)C=C

> <Precursor_InChI>
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1

> <Precursor_InChIKey>
XSNQECSCDATQEL-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1514

$$$$
BTM00056
  CDK     01272321382D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -2.4709   -4.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -3.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214   -3.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903   -5.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3854   -6.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3565   -7.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048   -6.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012   -8.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -5.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3666   -4.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3348   -5.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8747   -3.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 15  1  0  0  0  0 
  8 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5 17  1  0  0  0  0 
  6 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
  4 22  1  0  0  0  0 
 23  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H38O8/c1-13(2)14-6-8-16-15(12-14)7-9-17-25(16,3)10-5-11-26(17,4)24(32)34-23-20(29)18(27)19(28)21(33-23)22(30)31/h7,12-13,16-21,23,27-29H,5-6,8-11H2,1-4H3,(H,30,31)

> <InChIKey>
OTQIRHMOCVUEEP-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2(C3C(C4C(C=C(C(C)C)CC4)=CC3)(CCC2)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H38O8

> <Major_Isotope_Mass>
478.256668176

> <ALogP>
-0.4248999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00056

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid

> <Precursor_SMILES>
CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(O)=O)C2CC1

> <Precursor_InChI>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)

> <Precursor_InChIKey>
RSWGJHLUYNHPMX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.2245

$$$$
BTM00057
  CDK     01272321382D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.4709   -4.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667   -5.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158   -2.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -3.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6 14  1  0  0  0  0 
  7 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4 16  1  0  0  0  0 
  5 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
  3 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H33NO3/c1-14(2)15-6-8-17-16(12-15)7-9-18-21(17,3)10-5-11-22(18,4)20(26)23-13-19(24)25/h7,12,14,17-18H,5-6,8-11,13H2,1-4H3,(H,23,26)(H,24,25)

> <InChIKey>
QGHGBMKXMBLGOW-UHFFFAOYSA-N

> <SMILES>
O=C(C1(C2C(C3C(C=C(C(C)C)CC3)=CC2)(CCC1)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H33NO3

> <Major_Isotope_Mass>
359.24604391599996

> <ALogP>
0.5406999999999972

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00057

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid

> <Precursor_SMILES>
CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(O)=O)C2CC1

> <Precursor_InChI>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)

> <Precursor_InChIKey>
RSWGJHLUYNHPMX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
302.2245

$$$$
BTM00058
  CDK     01272321382D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -5.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -3.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -6.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -4.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -6.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 14  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13N3O6/c16-7-8(17)10(12(19)20)21-11(9(7)18)15-6-4-2-1-3-5(6)13-14-15/h1-4,7-11,16-18H,(H,19,20)

> <InChIKey>
PIKRCSHFDKFDBC-UHFFFAOYSA-N

> <SMILES>
N1=NC=2C=CC=CC2N1C3C(C(O)C(C(O3)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13N3O6

> <Major_Isotope_Mass>
295.080435136

> <ALogP>
-0.5397999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00058

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,3-Benzotriazole

> <Precursor_SMILES>
N1N=NC2=C1C=CC=C2

> <Precursor_InChI>
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

> <Precursor_InChIKey>
QRUDEWIWKLJBPS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0483

$$$$
BTM00059
  CDK     01272321382D

 25 24  0  0  0  0  0  0  0  0999 V2000
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H21Cl2N3O6S/c14-3-7(4-15)25-6-9(12(22)17-5-11(20)21)18-10(19)2-1-8(16)13(23)24/h7-9H,1-6,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
ZVSMMZNAKNOWJL-UHFFFAOYSA-N

> <SMILES>
C(CCl)(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H21Cl2N3O6S

> <Major_Isotope_Mass>
417.052811752

> <ALogP>
-1.2046999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00059

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,3-Trichloropropane

> <Precursor_SMILES>
ClCC(Cl)CCl

> <Precursor_InChI>
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

> <Precursor_InChIKey>
CFXQEHVMCRXUSD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.9456

$$$$
BTM00060
  CDK     01272321382D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H21Cl2N3O6S/c14-3-7(15)5-25-6-9(12(22)17-4-11(20)21)18-10(19)2-1-8(16)13(23)24/h7-9H,1-6,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
AJRNCAXJUHWSAR-UHFFFAOYSA-N

> <SMILES>
ClC(CCl)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H21Cl2N3O6S

> <Major_Isotope_Mass>
417.0528117519999

> <ALogP>
-1.2046999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00060

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,3-Trichloropropane

> <Precursor_SMILES>
ClCC(Cl)CCl

> <Precursor_InChI>
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

> <Precursor_InChIKey>
CFXQEHVMCRXUSD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
145.9456

$$$$
BTM00061
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -6.4958   -4.5006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -4.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990  -10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19Cl2N3O6S/c17-9-2-1-8(5-10(9)18)28-7-12(15(25)20-6-14(23)24)21-13(22)4-3-11(19)16(26)27/h1-2,5,11-12H,3-4,6-7,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
YLHPTFHZSWDIAJ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19Cl2N3O6S

> <Major_Isotope_Mass>
451.03716168799997

> <ALogP>
0.5963999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00061

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,4-Trichlorobenzene

> <Precursor_SMILES>
ClC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.9300

$$$$
BTM00062
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0243    1.6266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    4.2255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    4.2255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    5.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    5.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    6.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    6.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    5.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    9.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   10.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    9.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2255   10.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2255    8.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    4.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19Cl2N3O6S/c17-8-1-3-12(9(18)5-8)28-7-11(15(25)20-6-14(23)24)21-13(22)4-2-10(19)16(26)27/h1,3,5,10-11H,2,4,6-7,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
IPRUSXUJSIWPDD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19Cl2N3O6S

> <Major_Isotope_Mass>
451.037161688

> <ALogP>
0.46899999999999964

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00062

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,4-Trichlorobenzene

> <Precursor_SMILES>
ClC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.9300

$$$$
BTM00063
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  1  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19Cl2N3O6S/c17-8-1-2-9(18)12(5-8)28-7-11(15(25)20-6-14(23)24)21-13(22)4-3-10(19)16(26)27/h1-2,5,10-11H,3-4,6-7,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
AJDGEYRZYSJIIE-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19Cl2N3O6S

> <Major_Isotope_Mass>
451.037161688

> <ALogP>
0.46899999999999964

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00063

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,4-Trichlorobenzene

> <Precursor_SMILES>
ClC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.9300

$$$$
BTM00062
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0243    1.6266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    4.2255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    4.2255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    5.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    5.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    6.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    6.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    5.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    9.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   10.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755    9.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2255   10.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2255    8.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    4.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19Cl2N3O6S/c17-8-1-3-12(9(18)5-8)28-7-11(15(25)20-6-14(23)24)21-13(22)4-2-10(19)16(26)27/h1,3,5,10-11H,2,4,6-7,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
IPRUSXUJSIWPDD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19Cl2N3O6S

> <Major_Isotope_Mass>
451.037161688

> <ALogP>
0.46899999999999964

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00062

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0234

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,4-Trichlorobenzene

> <Precursor_SMILES>
ClC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.9300

$$$$
BTM00064
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904   -0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20Cl3N3O6S/c17-7-3-9(19)12(4-8(7)18)29-6-11(15(26)21-5-14(24)25)22-13(23)2-1-10(20)16(27)28/h3-4,7,10-12H,1-2,5-6,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
CXUARJCUTBWYDA-UHFFFAOYSA-N

> <SMILES>
ClC1C(Cl)=CC(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20Cl3N3O6S

> <Major_Isotope_Mass>
487.01383939999994

> <ALogP>
-0.3496000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00064

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0236

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2,4-Trichlorobenzene

> <Precursor_SMILES>
ClC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
179.9300

$$$$
BTM00065
  CDK     01272321382D

 29 28  0  0  1  0  0  0  0  0999 V2000
    4.2320   -2.6491    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1603   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245   -3.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  6  0  0  0 
  3  4  3  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  3  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22BrN5O6S/c17-16(8-19,4-1-5-18)9-29-7-11(14(26)21-6-13(24)25)22-12(23)3-2-10(20)15(27)28/h10-11H,1-4,6-7,9,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t10?,11?,16-/m1/s1

> <InChIKey>
BMAVUGKNEBQGBY-CLIRUNRCSA-N

> <SMILES>
Br[C@](C#N)(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCC#N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22BrN5O6S

> <Major_Isotope_Mass>
491.047416524

> <ALogP>
-1.6908000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00065

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Dibromo-2,4-dicyanobutane

> <Precursor_SMILES>
BrCC(Br)(CCC#N)C#N

> <Precursor_InChI>
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2/t6-/m0/s1

> <Precursor_InChIKey>
DHVLDKHFGIVEIP-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.8897

$$$$
BTM00066
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
  6 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20BrN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

> <InChIKey>
KRCAATCNVUMBSG-UHFFFAOYSA-N

> <SMILES>
C(CBr)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20BrN3O6S

> <Major_Isotope_Mass>
413.02561846

> <ALogP>
-1.7541000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00066

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Dibromoethane

> <Precursor_SMILES>
BrCCBr

> <Precursor_InChI>
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

> <Precursor_InChIKey>
PAAZPARNPHGIKF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
185.8679

$$$$
BTM00067
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
  6 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

> <InChIKey>
KJTFFUUCBPMUPH-UHFFFAOYSA-N

> <SMILES>
C(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20ClN3O6S

> <Major_Isotope_Mass>
369.07613403999994

> <ALogP>
-1.8986000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00067

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Dichloroethane

> <Precursor_SMILES>
ClCCCl

> <Precursor_InChI>
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

> <Precursor_InChIKey>
WSLDOOZREJYCGB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
97.96900

$$$$
BTM00053
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h6-8H,1-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

> <InChIKey>
KKLXDHPNYASVSX-UHFFFAOYSA-N

> <SMILES>
C(Cl)(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19Cl2N3O6S

> <Major_Isotope_Mass>
403.03716168799997

> <ALogP>
-1.2443000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00053

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0225

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Dichloroethylene

> <Precursor_SMILES>
ClC=CCl

> <Precursor_InChI>
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H

> <Precursor_InChIKey>
KFUSEUYYWQURPO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
95.95335

$$$$
BTM00068
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22ClN3O6S/c1-7(4-14)24-6-9(12(21)16-5-11(19)20)17-10(18)3-2-8(15)13(22)23/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

> <InChIKey>
IKNFELWZOHWYMX-UHFFFAOYSA-N

> <SMILES>
C(CCl)(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22ClN3O6S

> <Major_Isotope_Mass>
383.091784104

> <ALogP>
-1.909300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00068

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Dichloropropane

> <Precursor_SMILES>
CC(Cl)CCl

> <Precursor_InChI>
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1

> <Precursor_InChIKey>
KNKRKFALVUDBJE-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
111.9846

$$$$
BTM00069
  CDK     01272321382D

 24 23  0  0  1  0  0  0  0  0999 V2000
   15.5885   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22ClN3O6S/c1-7(14)5-24-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)13(22)23/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t7-,8?,9?/m0/s1

> <InChIKey>
SAFBWJNKCLWNRL-UEJVZZJDSA-N

> <SMILES>
Cl[C@H](CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22ClN3O6S

> <Major_Isotope_Mass>
383.091784104

> <ALogP>
-1.909300000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00069

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Dichloropropane

> <Precursor_SMILES>
CC(Cl)CCl

> <Precursor_InChI>
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1

> <Precursor_InChIKey>
KNKRKFALVUDBJE-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
111.9846

$$$$
BTM00070
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -3.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -5.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O6/c13-5-3-1-2-4-6(5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,13H2,(H,18,19)

> <InChIKey>
JQJBJRWSTQSFMA-UHFFFAOYSA-N

> <SMILES>
N(C1=C(N)C=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O6

> <Major_Isotope_Mass>
284.100836232

> <ALogP>
-0.9062999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00070

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Phenylenediamine

> <Precursor_SMILES>
NC1=C(N)C=CC=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2

> <Precursor_InChIKey>
GEYOCULIXLDCMW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00071
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.6452    0.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,9H2,1H3,(H,10,11)

> <InChIKey>
MPXAYYWSDIKNTP-UHFFFAOYSA-N

> <SMILES>
N(C1=C(N)C=CC=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O

> <Major_Isotope_Mass>
150.07931294

> <ALogP>
0.5621999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00071

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Phenylenediamine

> <Precursor_SMILES>
NC1=C(N)C=CC=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2

> <Precursor_InChIKey>
GEYOCULIXLDCMW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00071
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.6452    0.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,9H2,1H3,(H,10,11)

> <InChIKey>
MPXAYYWSDIKNTP-UHFFFAOYSA-N

> <SMILES>
N(C1=C(N)C=CC=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O

> <Major_Isotope_Mass>
150.07931294

> <ALogP>
0.5621999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00071

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,2-Phenylenediamine

> <Precursor_SMILES>
NC1=C(N)C=CC=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2

> <Precursor_InChIKey>
GEYOCULIXLDCMW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00072
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.2925    0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    0.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -1.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906   -4.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904   -5.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -4.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -5.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -3.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -0.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -4.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -5.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -3.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -2.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -5.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -5.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1   8   1
M  CHG  1  10  -1
M  CHG  1  16   1
M  CHG  1  18  -1
M  END
> <InChI>
InChI=1S/C12H14N6O12/c13-1-4(16(24)25)2(14)6(18(28)29)3(5(1)17(26)27)15-11-9(21)7(19)8(20)10(30-11)12(22)23/h7-11,15,19-21H,13-14H2,(H,22,23)

> <InChIKey>
QMYRPNQJBZBQQP-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(N)C([N+](=O)[O-])=C(N)C(=C1NC2OC(C(O)C(O)C2O)C(O)=O)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N6O12

> <Major_Isotope_Mass>
434.06696988799996

> <ALogP>
0.03849999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00072

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3,5-Benzenetriamine, 2,4,6-trinitro-

> <Precursor_SMILES>
NC1=C(C(N)=C(C(N)=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2

> <Precursor_InChIKey>
JDFUJAMTCCQARF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.0348

$$$$
BTM00073
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5992   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -3.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    1.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    1.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1   8   1
M  CHG  1  10  -1
M  CHG  1  16   1
M  CHG  1  18  -1
M  END
> <InChI>
InChI=1S/C8H8N6O7/c1-2(15)11-5-7(13(18)19)3(9)6(12(16)17)4(10)8(5)14(20)21/h9-10H2,1H3,(H,11,15)

> <InChIKey>
OAUUPSNAEACXII-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(N)C([N+](=O)[O-])=C(N)C(=C1NC(=O)C)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N6O7

> <Major_Isotope_Mass>
300.045446596

> <ALogP>
1.5069999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00073

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3,5-Benzenetriamine, 2,4,6-trinitro-

> <Precursor_SMILES>
NC1=C(C(N)=C(C(N)=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2

> <Precursor_InChIKey>
JDFUJAMTCCQARF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.0348

$$$$
BTM00073
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5992   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -3.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    1.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    1.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1   8   1
M  CHG  1  10  -1
M  CHG  1  16   1
M  CHG  1  18  -1
M  END
> <InChI>
InChI=1S/C8H8N6O7/c1-2(15)11-5-7(13(18)19)3(9)6(12(16)17)4(10)8(5)14(20)21/h9-10H2,1H3,(H,11,15)

> <InChIKey>
OAUUPSNAEACXII-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(N)C([N+](=O)[O-])=C(N)C(=C1NC(=O)C)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N6O7

> <Major_Isotope_Mass>
300.045446596

> <ALogP>
1.5069999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00073

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3,5-Benzenetriamine, 2,4,6-trinitro-

> <Precursor_SMILES>
NC1=C(C(N)=C(C(N)=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2

> <Precursor_InChIKey>
JDFUJAMTCCQARF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.0348

$$$$
BTM00074
  CDK     01272321382D

 56 56  0  0  0  0  0  0  0  0999 V2000
   15.9394    7.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1892    6.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390    5.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9390    5.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1887    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4385    2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    1.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    2.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    2.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -0.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -1.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -5.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -5.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625   -5.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    6.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    6.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    7.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    7.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    6.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    9.0502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3125    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   10.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5625   10.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5625   12.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8125   11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5625   12.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0625   12.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8125   11.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8125   14.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3125   14.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0625   15.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3125   11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625   12.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125   11.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   10.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   10.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    9.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   11.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  2  0  0  0  0 
 13 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  2  0  0  0  0 
 39 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 50 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 54 56  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H53N9O12S/c35-25(30(50)51)13-14-27(46)40-26(29(49)39-21-28(47)48)22-56-31(52)38-17-9-3-6-12-20-43-33(54)41(18-10-4-1-7-15-36-23-44)32(53)42(34(43)55)19-11-5-2-8-16-37-24-45/h25-26H,1-22,35H2,(H,38,52)(H,39,49)(H,40,46)(H,47,48)(H,50,51)

> <InChIKey>
JQPINVXCBXJHMP-UHFFFAOYSA-N

> <SMILES>
O=C=NCCCCCCN1C(=O)N(C(=O)N(C1=O)CCCCCCN=C=O)CCCCCCNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H53N9O12S

> <Major_Isotope_Mass>
811.3534391359999

> <ALogP>
-7.5791

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00074

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-

> <Precursor_SMILES>
O=C=NCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)N(CCCCCCN=C=O)C1=O

> <Precursor_InChI>
InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2

> <Precursor_InChIKey>
KCZQSKKNAGZQSZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
504.2696

$$$$
BTM00075
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -6.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O6/c13-5-2-1-3-6(4-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,13H2,(H,18,19)

> <InChIKey>
IGUVNHPYRNJARG-UHFFFAOYSA-N

> <SMILES>
N(C1=CC(N)=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O6

> <Major_Isotope_Mass>
284.10083623199995

> <ALogP>
-0.9062999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00075

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

> <Precursor_InChIKey>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00076
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)

> <InChIKey>
PEMGGJDINLGTON-UHFFFAOYSA-N

> <SMILES>
N(C1=CC(N)=CC=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O

> <Major_Isotope_Mass>
150.07931294

> <ALogP>
0.5621999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00076

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

> <Precursor_InChIKey>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00076
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)

> <InChIKey>
PEMGGJDINLGTON-UHFFFAOYSA-N

> <SMILES>
N(C1=CC(N)=CC=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O

> <Major_Isotope_Mass>
150.07931294

> <ALogP>
0.5621999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00076

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

> <Precursor_InChIKey>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00077
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.7965   -6.0006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -7.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -7.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -8.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -8.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -4.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17ClN3O10S2/c13-3-1-4(14)6(2-5(3)27(15,22)23)28(24,25)16-11-9(19)7(17)8(18)10(26-11)12(20)21/h1-2,7-11,17-19H,14,16H2,(H,20,21)(H2,15,22,23)

> <InChIKey>
SSMSDYYFDYTPGU-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)N)C=C(S(=O)(=O)[NH2]C2OC(C(O)C(O)C2O)C(O)=O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17ClN3O10S2

> <Major_Isotope_Mass>
462.004388424

> <ALogP>
-2.0865

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00077

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenedisulfonamide, 4-amino-6-chloro-

> <Precursor_SMILES>
NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
IHJCXVZDYSXXFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.9644

$$$$
BTM00078
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.5976   -6.0008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.7601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -2.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -4.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -3.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7600   -1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316   -1.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -6.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    3.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17ClN3O10S2/c13-3-1-4(14)6(27(15,22)23)2-5(3)28(24,25)16-11-9(19)7(17)8(18)10(26-11)12(20)21/h1-2,7-11,17-19H,14,16H2,(H,20,21)(H2,15,22,23)

> <InChIKey>
QSILGPBVNSNEIC-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)[NH2]C2OC(C(O)C(O)C2O)C(O)=O)C=C(S(=O)(=O)N)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17ClN3O10S2

> <Major_Isotope_Mass>
462.004388424

> <ALogP>
-2.0865

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00078

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenedisulfonamide, 4-amino-6-chloro-

> <Precursor_SMILES>
NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
IHJCXVZDYSXXFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.9644

$$$$
BTM00079
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.1971   -6.0008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -7.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -7.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -8.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.9996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -3.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16ClN3O10S2/c13-3-1-4(6(28(15,24)25)2-5(3)27(14,22)23)16-11-9(19)7(17)8(18)10(26-11)12(20)21/h1-2,7-11,16-19H,(H,20,21)(H2,14,22,23)(H2,15,24,25)

> <InChIKey>
IKIVOIKGNFBOKP-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)N)C=C(S(=O)(=O)N)C(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16ClN3O10S2

> <Major_Isotope_Mass>
460.996563392

> <ALogP>
-1.6335000000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00079

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenedisulfonamide, 4-amino-6-chloro-

> <Precursor_SMILES>
NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
IHJCXVZDYSXXFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.9644

$$$$
BTM00080
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.7330    3.4304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    1.9295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    0.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    3.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -2.5713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -3.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -3.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10ClN3O5S2/c1-4(13)12-6-2-5(9)7(18(10,14)15)3-8(6)19(11,16)17/h2-3H,1H3,(H,12,13)(H2,10,14,15)(H2,11,16,17)

> <InChIKey>
RXZNAXHPKBKICR-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)N)C=C(S(=O)(=O)N)C(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10ClN3O5S2

> <Major_Isotope_Mass>
326.9750401

> <ALogP>
-0.16500000000000048

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00080

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenedisulfonamide, 4-amino-6-chloro-

> <Precursor_SMILES>
NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
IHJCXVZDYSXXFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.9644

$$$$
BTM00080
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.7330    3.4304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    1.9295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    0.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    3.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -2.5713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -3.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -3.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10ClN3O5S2/c1-4(13)12-6-2-5(9)7(18(10,14)15)3-8(6)19(11,16)17/h2-3H,1H3,(H,12,13)(H2,10,14,15)(H2,11,16,17)

> <InChIKey>
RXZNAXHPKBKICR-UHFFFAOYSA-N

> <SMILES>
ClC1=C(S(=O)(=O)N)C=C(S(=O)(=O)N)C(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10ClN3O5S2

> <Major_Isotope_Mass>
326.9750401

> <ALogP>
-0.16500000000000048

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00080

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Benzenedisulfonamide, 4-amino-6-chloro-

> <Precursor_SMILES>
NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

> <Precursor_InChIKey>
IHJCXVZDYSXXFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.9644

$$$$
BTM00081
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
   16.5544   -4.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2541   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9538   -3.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0521   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580   -3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -3.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -5.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -5.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   -5.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6937   -5.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -3.1969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -3.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -1.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -5.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1305   -3.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311   -1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -1.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H33N5O8S/c1-23(2,27-13-30)14-6-5-7-15(10-14)24(3,4)29-22(37)38-12-17(20(34)26-11-19(32)33)28-18(31)9-8-16(25)21(35)36/h5-7,10,16-17H,8-9,11-12,25H2,1-4H3,(H,26,34)(H,28,31)(H,29,37)(H,32,33)(H,35,36)

> <InChIKey>
NVGSTLWGSXBGLX-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H33N5O8S

> <Major_Isotope_Mass>
551.204984016

> <ALogP>
-0.7106999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00081

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Bis(2-isocyanato-2-propyl)benzene

> <Precursor_SMILES>
CC(C)(N=C=O)C1=CC(=CC=C1)C(C)(C)N=C=O

> <Precursor_InChI>
InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3

> <Precursor_InChIKey>
AZYRZNIYJDKRHO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.1211

$$$$
BTM00082
  CDK     01272321382D

 34 34  0  0  0  0  0  0  0  0999 V2000
   16.5544   -4.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2541   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9538   -3.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0521   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580   -3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -3.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -5.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -3.1969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -3.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -1.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -5.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1305   -3.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311   -1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -1.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H25N5O8S/c21-14(19(31)32)4-5-16(27)25-15(18(30)23-9-17(28)29)10-34-20(33)24-8-13-3-1-2-12(6-13)7-22-11-26/h1-3,6,14-15H,4-5,7-10,21H2,(H,23,30)(H,24,33)(H,25,27)(H,28,29)(H,31,32)

> <InChIKey>
QTXDQYSWXBCRIB-UHFFFAOYSA-N

> <SMILES>
O=C=NCC1=CC(=CC=C1)CNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H25N5O8S

> <Major_Isotope_Mass>
495.14238376000003

> <ALogP>
-2.099899999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00082

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Bis(isocyanatomethyl)benzene

> <Precursor_SMILES>
O=C=NCC1=CC(CN=C=O)=CC=C1

> <Precursor_InChI>
InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2

> <Precursor_InChIKey>
RTTZISZSHSCFRH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0585

$$$$
BTM00083
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -5.5303    2.7103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    0.4648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  4  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14Cl2O7/c10-1-3(2-11)17-9-6(14)4(12)5(13)7(18-9)8(15)16/h3-7,9,12-14H,1-2H2,(H,15,16)

> <InChIKey>
WZWWNBMDQFOYDF-UHFFFAOYSA-N

> <SMILES>
ClCC(OC1OC(C(O)=O)C(C(C1O)O)O)CCl

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14Cl2O7

> <Major_Isotope_Mass>
304.011658148

> <ALogP>
-0.6435999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00083

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Dichloro-2-propanol

> <Precursor_SMILES>
OC(CCl)CCl

> <Precursor_InChI>
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

> <Precursor_InChIKey>
DEWLEGDTCGBNGU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.9795

$$$$
BTM00084
  CDK     01272321382D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.4952    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H6Cl2O4S/c4-1-3(2-5)9-10(6,7)8/h3H,1-2H2,(H,6,7,8)

> <InChIKey>
NNZQLIFNZTUPDO-UHFFFAOYSA-N

> <SMILES>
ClCC(OS(O)(=O)=O)CCl

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6Cl2O4S

> <Major_Isotope_Mass>
207.93638503199998

> <ALogP>
0.9523000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00084

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Dichloro-2-propanol

> <Precursor_SMILES>
OC(CCl)CCl

> <Precursor_InChI>
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

> <Precursor_InChIKey>
DEWLEGDTCGBNGU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.9795

$$$$
BTM00085
  CDK     01272321382D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22ClN3O7S/c14-3-7(18)5-25-6-9(12(22)16-4-11(20)21)17-10(19)2-1-8(15)13(23)24/h7-9,18H,1-6,15H2,(H,16,22)(H,17,19)(H,20,21)(H,23,24)

> <InChIKey>
LYMNAQUQQKPAEF-UHFFFAOYSA-N

> <SMILES>
C(C(O)CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22ClN3O7S

> <Major_Isotope_Mass>
399.08669872400003

> <ALogP>
-2.409299999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00085

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Dichloro-2-propanol

> <Precursor_SMILES>
OC(CCl)CCl

> <Precursor_InChI>
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

> <Precursor_InChIKey>
DEWLEGDTCGBNGU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.9795

$$$$
BTM00086
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.3767   -3.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -5.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -5.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -4.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -1.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685   -5.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502   -6.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419   -6.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -6.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    3.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    3.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H26O9/c1-7(2)4-15(3)22-6-8(24-15)5-21-14-11(18)9(16)10(17)12(23-14)13(19)20/h7-12,14,16-18H,4-6H2,1-3H3,(H,19,20)

> <InChIKey>
FVNIQSIEMLHHSN-UHFFFAOYSA-N

> <SMILES>
O1C(OCC1COC2OC(C(O)=O)C(C(C2O)O)O)(CC(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H26O9

> <Major_Isotope_Mass>
350.157682412

> <ALogP>
-1.5405999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00086

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Dioxolane-4-methanol, 2-methyl-2-(2-methylpropyl)-

> <Precursor_SMILES>
CC(C)CC1(C)OCC(CO)O1

> <Precursor_InChI>
InChI=1S/C9H18O3/c1-7(2)4-9(3)11-6-8(5-10)12-9/h7-8,10H,4-6H2,1-3H3

> <Precursor_InChIKey>
DFDWGIZZMBNYBV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.1255

$$$$
BTM00087
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.4228   -1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -3.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -5.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -4.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    2.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    2.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    3.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    2.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H18O6S/c1-7(2)4-9(3)13-5-8(15-9)6-14-16(10,11)12/h7-8H,4-6H2,1-3H3,(H,10,11,12)

> <InChIKey>
IDRRCXYPQQASPO-UHFFFAOYSA-N

> <SMILES>
O1C(OCC1COS(O)(=O)=O)(CC(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H18O6S

> <Major_Isotope_Mass>
254.08240929599998

> <ALogP>
0.05529999999999935

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00087

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Dioxolane-4-methanol, 2-methyl-2-(2-methylpropyl)-

> <Precursor_SMILES>
CC(C)CC1(C)OCC(CO)O1

> <Precursor_InChI>
InChI=1S/C9H18O3/c1-7(2)4-9(3)11-6-8(5-10)12-9/h7-8,10H,4-6H2,1-3H3

> <Precursor_InChIKey>
DFDWGIZZMBNYBV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.1255

$$$$
BTM00088
  CDK     01272321382D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949   -7.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -8.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935   -9.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935   -7.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923   -8.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6945   -6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -5.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -8.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -9.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -7.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
  7 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  2  0  0  0  0 
 17 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 23 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 21 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H23N3O13S2/c1-38-16-8-12(4-5-15(16)24-22-20(29)18(27)19(28)21(39-22)23(30)31)26-25-11-3-2-10-6-13(40(32,33)34)9-17(14(10)7-11)41(35,36)37/h2-9,18-22,24,27-29H,1H3,(H,30,31)(H,32,33,34)(H,35,36,37)/b26-25+

> <InChIKey>
MNIQZZHZPGHGNC-OCEACIFDSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=2C(C=C(C1)S(=O)(=O)O)=CC=C(C2)N=NC3=CC(OC)=C(NC4OC(C(O)C(O)C4O)C(O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H23N3O13S2

> <Major_Isotope_Mass>
613.0672297960001

> <ALogP>
1.8809000000000013

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00088

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Naphthalenedisulfonic acid, 7-[(4-amino-3-methoxyphenyl)azo]-

> <Precursor_SMILES>
COC1=CC(=CC=C1N)N=NC1=CC2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C17H15N3O7S2/c1-27-16-8-12(4-5-15(16)18)20-19-11-3-2-10-6-13(28(21,22)23)9-17(14(10)7-11)29(24,25)26/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)

> <Precursor_InChIKey>
SNWOLNBVIFEONT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
437.0351

$$$$
BTM00089
  CDK     01272321382D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6946   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
  7 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  2  0  0  0  0 
 17 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 23 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 21 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H17N3O8S2/c1-11(23)20-17-6-5-14(9-18(17)30-2)22-21-13-4-3-12-7-15(31(24,25)26)10-19(16(12)8-13)32(27,28)29/h3-10H,1-2H3,(H,20,23)(H,24,25,26)(H,27,28,29)/b22-21+

> <InChIKey>
CCUJLLQTVAURQP-QURGRASLSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=2C(C=C(C1)S(=O)(=O)O)=CC=C(C2)N=NC3=CC(OC)=C(NC(=O)C)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H17N3O8S2

> <Major_Isotope_Mass>
479.045706504

> <ALogP>
3.3494

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00089

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Naphthalenedisulfonic acid, 7-[(4-amino-3-methoxyphenyl)azo]-

> <Precursor_SMILES>
COC1=CC(=CC=C1N)N=NC1=CC2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C17H15N3O7S2/c1-27-16-8-12(4-5-15(16)18)20-19-11-3-2-10-6-13(28(21,22)23)9-17(14(10)7-11)29(24,25)26/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)

> <Precursor_InChIKey>
SNWOLNBVIFEONT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
437.0351

$$$$
BTM00089
  CDK     01272321382D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6946   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
  7 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  2  0  0  0  0 
 17 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 23 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 21 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H17N3O8S2/c1-11(23)20-17-6-5-14(9-18(17)30-2)22-21-13-4-3-12-7-15(31(24,25)26)10-19(16(12)8-13)32(27,28)29/h3-10H,1-2H3,(H,20,23)(H,24,25,26)(H,27,28,29)/b22-21+

> <InChIKey>
CCUJLLQTVAURQP-QURGRASLSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=2C(C=C(C1)S(=O)(=O)O)=CC=C(C2)N=NC3=CC(OC)=C(NC(=O)C)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H17N3O8S2

> <Major_Isotope_Mass>
479.045706504

> <ALogP>
3.3494

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00089

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,3-Naphthalenedisulfonic acid, 7-[(4-amino-3-methoxyphenyl)azo]-

> <Precursor_SMILES>
COC1=CC(=CC=C1N)N=NC1=CC2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C17H15N3O7S2/c1-27-16-8-12(4-5-15(16)18)20-19-11-3-2-10-6-13(28(21,22)23)9-17(14(10)7-11)29(24,25)26/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)

> <Precursor_InChIKey>
SNWOLNBVIFEONT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
437.0351

$$$$
BTM00090
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.1700    5.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271    4.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955    4.0944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4036    2.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    5.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5371    6.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    3.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4788    1.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8584    2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153    0.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    4.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    5.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    6.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    4.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-3-1-21-9(5(3)15)4(14)2-22-12-8(18)6(16)7(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m0/s1

> <InChIKey>
APXUMUKXUKPTHS-RMNBRYFZSA-N

> <SMILES>
O1[C@@H]([C@H](O)[C@H](C1)O)[C@H](O)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00090

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00091
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
    6.5531    4.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    2.7589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3098    1.8754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3113    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    2.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0492    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9495    2.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    2.2937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3588    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    2.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-1-4(9-5(15)3(14)2-21-9)22-12-8(18)6(16)7(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m0/s1

> <InChIKey>
ULNHWWDGQDIEKA-RMNBRYFZSA-N

> <SMILES>
O1[C@@H]([C@H](O)[C@H](C1)O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00091

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00092
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.5672   -2.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -1.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3172   -0.3599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2007    0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.3599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3572   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -2.2551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3192   -1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   -3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -2.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    3.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    2.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-1-3(14)9-5(15)4(2-21-9)22-12-8(18)6(16)7(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9-,10?,12?/m1/s1

> <InChIKey>
FNZALCLXUWTRPG-LACKLXEWSA-N

> <SMILES>
O1[C@@H]([C@H](O)[C@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00092

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00093
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
    0.5240   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2705   -0.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2653    1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0202   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6851    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    1.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    4.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    4.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    5.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828    4.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-1-3(14)8-9(4(15)2-21-8)22-12-7(18)5(16)6(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8-,9-,10?,12?/m1/s1

> <InChIKey>
ASSABVWBNIMFHD-SZBZKPPKSA-N

> <SMILES>
O1[C@@H]([C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](C1)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00093

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00094
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
    0.3779    3.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    2.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2476    2.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8557    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    3.4193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9892    4.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0267   -0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    1.3628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    2.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    2.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-3-1-13-6(5(3)9)4(8)2-14-15(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
GDQFLMAZBFSYMY-SLPGGIOYSA-N

> <SMILES>
O1[C@@H]([C@H](O)[C@H](C1)O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00094

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00095
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
    2.6160   -0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2416    1.3172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    0.0181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9831   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.0029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2312    1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    4.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    2.5399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-1-4(14-15(10,11)12)6-5(9)3(8)2-13-6/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m0/s1

> <InChIKey>
CTAFRIRTYPOXDQ-SLPGGIOYSA-N

> <SMILES>
O1[C@@H]([C@H](O)[C@H](C1)O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00095

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00096
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.4301   -1.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -0.4273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1801    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0636    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7799   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.8926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1821    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    3.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    2.0559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-1-3(8)6-5(9)4(2-13-6)14-15(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5-,6-/m1/s1

> <InChIKey>
QRWIAXXNEKBBEV-JGWLITMVSA-N

> <SMILES>
O1[C@@H]([C@H](O)[C@H](C1)OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00096

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00097
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.2625   -2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -1.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3630   -1.0720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9711    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1046   -3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -0.3863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9113    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    0.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    1.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.4582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    0.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-1-3(8)5-6(4(9)2-13-5)14-15(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5-,6-/m1/s1

> <InChIKey>
TVZQFTSDQQXAOW-JGWLITMVSA-N

> <SMILES>
O1[C@@H]([C@H](OS(O)(=O)=O)[C@H](C1)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00097

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydro-D-glucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00098
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.1700    5.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7955    4.0944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4036    2.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    5.3934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5371    6.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    3.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4788    1.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8584    2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153    0.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    4.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    5.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    6.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    4.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-3-1-21-9(5(3)15)4(14)2-22-12-8(18)6(16)7(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m1/s1

> <InChIKey>
APXUMUKXUKPTHS-MHRIEUPQSA-N

> <SMILES>
O1[C@H]([C@@H](O)[C@@H](C1)O)[C@@H](O)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00098

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00099
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
    6.5531    4.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    2.7589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3098    1.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3113    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    2.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0492    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9495    2.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    2.2937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3588    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    2.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-1-4(9-5(15)3(14)2-21-9)22-12-8(18)6(16)7(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m1/s1

> <InChIKey>
ULNHWWDGQDIEKA-MHRIEUPQSA-N

> <SMILES>
O1[C@H]([C@@H](O)[C@@H](C1)O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00099

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00100
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.5672   -2.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772   -1.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3172   -0.3599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2007    0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.3599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3572   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -2.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3192   -1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   -3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -2.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    3.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    2.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-1-3(14)9-5(15)4(2-21-9)22-12-8(18)6(16)7(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5-,6?,7?,8?,9-,10?,12?/m0/s1

> <InChIKey>
FNZALCLXUWTRPG-GVLLQZAYSA-N

> <SMILES>
O1[C@H]([C@@H](O)[C@@H](C1)OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00100

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00101
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
    0.5240   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2705   -0.4188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2653    1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.2981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0202   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6851    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    1.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    4.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    4.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    5.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828    4.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O11/c13-1-3(14)8-9(4(15)2-21-8)22-12-7(18)5(16)6(17)10(23-12)11(19)20/h3-10,12-18H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8-,9-,10?,12?/m0/s1

> <InChIKey>
ASSABVWBNIMFHD-RWZJQIRHSA-N

> <SMILES>
O1[C@H]([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](C1)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O11

> <Major_Isotope_Mass>
340.10056146

> <ALogP>
-3.818399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00101

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00102
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
    0.3779    3.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    2.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2476    2.1203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8557    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    3.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9892    4.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.4346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0267   -0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    1.3628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    2.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    2.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-3-1-13-6(5(3)9)4(8)2-14-15(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
GDQFLMAZBFSYMY-VANKVMQKSA-N

> <SMILES>
O1[C@H]([C@@H](O)[C@@H](C1)O)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00102

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00103
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
    2.6160   -0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2416    1.3172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    0.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9831   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2312    1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    4.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    2.5399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-1-4(14-15(10,11)12)6-5(9)3(8)2-13-6/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m1/s1

> <InChIKey>
CTAFRIRTYPOXDQ-VANKVMQKSA-N

> <SMILES>
O1[C@H]([C@@H](O)[C@@H](C1)O)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00103

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00104
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.4301   -1.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -0.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1801    1.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0636    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    1.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7799   -0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1821    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    3.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    2.0559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-1-3(8)6-5(9)4(2-13-6)14-15(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5-,6-/m0/s1

> <InChIKey>
QRWIAXXNEKBBEV-FSIIMWSLSA-N

> <SMILES>
O1[C@H]([C@@H](O)[C@@H](C1)OS(O)(=O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00104

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00105
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.2625   -2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -1.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3630   -1.0720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9711    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.3710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1046   -3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -0.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9113    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    0.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    1.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.4582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    0.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O8S/c7-1-3(8)5-6(4(9)2-13-5)14-15(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5-,6-/m0/s1

> <InChIKey>
TVZQFTSDQQXAOW-FSIIMWSLSA-N

> <SMILES>
O1[C@H]([C@@H](OS(O)(=O)=O)[C@@H](C1)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O8S

> <Major_Isotope_Mass>
244.025288344

> <ALogP>
-2.2224999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00105

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Anhydroglucitol

> <Precursor_SMILES>
[H][C@@]1(OC[C@H](O)[C@H]1O)[C@H](O)CO

> <Precursor_InChI>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

> <Precursor_InChIKey>
JNYAEWCLZODPBN-FSIIMWSLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0684

$$$$
BTM00106
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6576    0.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599   -2.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -4.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -4.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O6/c13-5-1-3-6(4-2-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,13H2,(H,18,19)

> <InChIKey>
AXPWHDXNTQRYGD-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(N)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O6

> <Major_Isotope_Mass>
284.100836232

> <ALogP>
-0.9062999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00106

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Benzenediamine

> <Precursor_SMILES>
NC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

> <Precursor_InChIKey>
CBCKQZAAMUWICA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00107
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.1851    2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -0.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)

> <InChIKey>
CHMBIJAOCISYEW-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(N)C=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O

> <Major_Isotope_Mass>
150.07931294

> <ALogP>
0.5621999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00107

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Benzenediamine

> <Precursor_SMILES>
NC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

> <Precursor_InChIKey>
CBCKQZAAMUWICA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00107
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.1851    2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -0.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)

> <InChIKey>
CHMBIJAOCISYEW-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(N)C=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O

> <Major_Isotope_Mass>
150.07931294

> <ALogP>
0.5621999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00107

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Benzenediamine

> <Precursor_SMILES>
NC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

> <Precursor_InChIKey>
CBCKQZAAMUWICA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0687

$$$$
BTM00108
  CDK     01272321382D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   14.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962  -10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962  -12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952  -12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952  -14.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873  -19.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910  -18.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892  -19.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964  -17.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995  -16.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942  -15.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6872  -14.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932  -12.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0027  -15.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3068  -14.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9893  -16.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2837  -17.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 13 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 38  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 42 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H46N2O14/c37-11-14-47-17-15-45-12-3-9-35-23-7-8-24(26-25(23)27(38)21-5-1-2-6-22(21)28(26)39)36-10-4-13-46-16-18-48-19-20-49-34-31(42)29(40)30(41)32(50-34)33(43)44/h1-2,5-8,29-32,34-37,40-42H,3-4,9-20H2,(H,43,44)

> <InChIKey>
MMJWCJVUEFYDGU-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(C(=O)C3=C1C=CC=C3)C(NCCCOCCOCCO)=CC=C2NCCCOCCOCCOC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H46N2O14

> <Major_Isotope_Mass>
706.294904152

> <ALogP>
-1.2699000000000014

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00108

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Bis[[3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]-9,10-anthracenedione

> <Precursor_SMILES>
OCCOCCOCCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCCOCCOCCO)C=C1

> <Precursor_InChI>
InChI=1S/C28H38N2O8/c31-11-15-37-19-17-35-13-3-9-29-23-7-8-24(30-10-4-14-36-18-20-38-16-12-32)26-25(23)27(33)21-5-1-2-6-22(21)28(26)34/h1-2,5-8,29-32H,3-4,9-20H2

> <Precursor_InChIKey>
FRFQXYOWMSJIJR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
530.2628

$$$$
BTM00109
  CDK     01272321382D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   14.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962  -10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962  -12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952  -12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952  -14.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942  -15.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8714  -15.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073  -13.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 13 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  2  0  0  0  0 
 40 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H38N2O11S/c31-11-14-39-17-15-37-12-3-9-29-23-7-8-24(26-25(23)27(32)21-5-1-2-6-22(21)28(26)33)30-10-4-13-38-16-18-40-19-20-41-42(34,35)36/h1-2,5-8,29-31H,3-4,9-20H2,(H,34,35,36)

> <InChIKey>
DGENAKBTGOYLBN-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(C(=O)C3=C1C=CC=C3)C(NCCCOCCOCCO)=CC=C2NCCCOCCOCCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H38N2O11S

> <Major_Isotope_Mass>
610.219631036

> <ALogP>
0.32599999999999724

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00109

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Bis[[3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]-9,10-anthracenedione

> <Precursor_SMILES>
OCCOCCOCCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCCOCCOCCO)C=C1

> <Precursor_InChI>
InChI=1S/C28H38N2O8/c31-11-15-37-19-17-35-13-3-9-29-23-7-8-24(30-10-4-14-36-18-20-38-16-12-32)26-25(23)27(33)21-5-1-2-6-22(21)28(26)34/h1-2,5-8,29-32H,3-4,9-20H2

> <Precursor_InChIKey>
FRFQXYOWMSJIJR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
530.2628

$$$$
BTM00110
  CDK     01272321382D

 34 34  0  0  0  0  0  0  0  0999 V2000
  -19.7605   11.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0097    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7106    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4116    9.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1126    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8135    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5145    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2154    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9164    9.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    6.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5105    9.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    9.7548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    9.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   11.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    7.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   11.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    9.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   11.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   12.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   12.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   13.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   14.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   13.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   15.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
  1 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H35N3O10S/c21-15(20(29)30)3-4-17(25)23-16(19(28)22-7-18(26)27)12-34-14(8-24)11-32-6-2-1-5-31-9-13-10-33-13/h13-16,24H,1-12,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

> <InChIKey>
AIPIVAYRBKLXCH-UHFFFAOYSA-N

> <SMILES>
O1C(COCCCCOCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H35N3O10S

> <Major_Isotope_Mass>
509.20431532

> <ALogP>
-4.195900000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00110

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Butanediol diglycidyl ether

> <Precursor_SMILES>
C(CCOCC1CO1)COCC1CO1

> <Precursor_InChI>
InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2

> <Precursor_InChIKey>
SHKUUQIDMUMQQK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1205

$$$$
BTM00111
  CDK     01272321382D

 22 24  0  0  1  0  0  0  0  0999 V2000
    0.4605    4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    4.2763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4367    5.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    2.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    4.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775    5.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    2.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    5.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    4.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    6.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    8.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    6.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    7.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22N2O7/c16-8-9(17)11(12(19)20)22-13(10(8)18)21-6-7-5-14-1-3-15(7)4-2-14/h7-11,13,16-18H,1-6H2,(H,19,20)/t7-,8?,9?,10?,11?,13?/m1/s1

> <InChIKey>
AGSDNQLYUCHWIP-GWEYIZNRSA-N

> <SMILES>
O(C[C@@H]1N2CCN(C1)CC2)C3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22N2O7

> <Major_Isotope_Mass>
318.142701044

> <ALogP>
-2.0593999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00111

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Diazabicyclo[2.2.2]octane-2-methanol

> <Precursor_SMILES>
OCC1CN2CCN1CC2

> <Precursor_InChI>
InChI=1S/C7H14N2O/c10-6-7-5-8-1-3-9(7)4-2-8/h7,10H,1-6H2/t7-/m1/s1

> <Precursor_InChIKey>
MPJZCYUPWINKPK-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.1106

$$$$
BTM00112
  CDK     01272321382D

 14 15  0  0  1  0  0  0  0  0999 V2000
    1.1505    2.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    2.3670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7467    3.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    0.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    2.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    2.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    3.1170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H14N2O4S/c10-14(11,12)13-6-7-5-8-1-3-9(7)4-2-8/h7H,1-6H2,(H,10,11,12)/t7-/m1/s1

> <InChIKey>
NCYPIUGXPPCSLG-SSDOTTSWSA-N

> <SMILES>
O(C[C@@H]1N2CCN(C1)CC2)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H14N2O4S

> <Major_Isotope_Mass>
222.06742792799997

> <ALogP>
-0.46350000000000036

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00112

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Diazabicyclo[2.2.2]octane-2-methanol

> <Precursor_SMILES>
OCC1CN2CCN1CC2

> <Precursor_InChI>
InChI=1S/C7H14N2O/c10-6-7-5-8-1-3-9(7)4-2-8/h7,10H,1-6H2/t7-/m1/s1

> <Precursor_InChIKey>
MPJZCYUPWINKPK-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.1106

$$$$
BTM00113
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.1222   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H27NO8/c1-14(2)5-7(6-15(3,4)16(14)22)23-13-10(19)8(17)9(18)11(24-13)12(20)21/h7-11,13,17-19,22H,5-6H2,1-4H3,(H,20,21)

> <InChIKey>
UXHVTJBRHHQIEI-UHFFFAOYSA-N

> <SMILES>
ON1C(CC(OC2OC(C(O)=O)C(C(C2O)O)O)CC1(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H27NO8

> <Major_Isotope_Mass>
349.173666824

> <ALogP>
-0.9030999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00113

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Dihydroxy-2,2,6,6-tetramethylpiperidine

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1O

> <Precursor_InChI>
InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3

> <Precursor_InChIKey>
CSGAUKGQUCHWDP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.1415

$$$$
BTM00114
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.1250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    2.4240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    3.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H19NO5S/c1-8(2)5-7(15-16(12,13)14)6-9(3,4)10(8)11/h7,11H,5-6H2,1-4H3,(H,12,13,14)

> <InChIKey>
BDNRDSOWVPOMPY-UHFFFAOYSA-N

> <SMILES>
ON1C(CC(OS(O)(=O)=O)CC1(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H19NO5S

> <Major_Isotope_Mass>
253.098393708

> <ALogP>
0.6927999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00114

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,4-Dihydroxy-2,2,6,6-tetramethylpiperidine

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1O

> <Precursor_InChI>
InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3

> <Precursor_InChIKey>
CSGAUKGQUCHWDP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.1415

$$$$
BTM00115
  CDK     01272321382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.8981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   12.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   14.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   15.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   15.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    9.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   12.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   12.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  2  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4 16  2  0  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H23N5O8S/c23-14(21(33)34)7-8-18(29)26-17(20(32)24-9-19(30)31)10-36-22(35)27-16-6-2-3-12-13(16)4-1-5-15(12)25-11-28/h1-6,14,17H,7-10,23H2,(H,24,32)(H,26,29)(H,27,35)(H,30,31)(H,33,34)

> <InChIKey>
MBDOCUYZOIIRBU-UHFFFAOYSA-N

> <SMILES>
O=C=NC=1C=2C(=C(NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=CC2)C=CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H23N5O8S

> <Major_Isotope_Mass>
517.1267336960001

> <ALogP>
-0.7715000000000014

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00115

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,5-Naphthalene diisocyanate

> <Precursor_SMILES>
O=C=NC1=CC=CC2=C(C=CC=C12)N=C=O

> <Precursor_InChI>
InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H

> <Precursor_InChIKey>
SBJCUZQNHOLYMD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.0429

$$$$
BTM00116
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  3  9  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18N2O6/c17-9-5-1-4-8-7(9)3-2-6-10(8)18-15-13(21)11(19)12(20)14(24-15)16(22)23/h1-6,11-15,18-21H,17H2,(H,22,23)

> <InChIKey>
JEEFYOBQRGGNKL-UHFFFAOYSA-N

> <SMILES>
N(C=1C=2C(=C(N)C=CC2)C=CC1)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18N2O6

> <Major_Isotope_Mass>
334.116486296

> <ALogP>
0.002099999999998818

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00116

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,5-Naphthalenediamine

> <Precursor_SMILES>
NC1=CC=CC2=C(N)C=CC=C12

> <Precursor_InChI>
InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2

> <Precursor_InChIKey>
KQSABULTKYLFEV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0843

$$$$
BTM00117
  CDK     01272321382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  3  9  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12N2O/c1-8(15)14-12-7-3-4-9-10(12)5-2-6-11(9)13/h2-7H,13H2,1H3,(H,14,15)

> <InChIKey>
WQZGEAMFDXTVFS-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12N2O

> <Major_Isotope_Mass>
200.094963004

> <ALogP>
1.4705999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00117

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,5-Naphthalenediamine

> <Precursor_SMILES>
NC1=CC=CC2=C(N)C=CC=C12

> <Precursor_InChI>
InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2

> <Precursor_InChIKey>
KQSABULTKYLFEV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0843

$$$$
BTM00118
  CDK     01272321382D

 32 31  0  0  0  0  0  0  0  0999 V2000
   25.9808    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H29N5O8S/c19-12(17(29)30)5-6-14(25)23-13(16(28)22-9-15(26)27)10-32-18(31)21-8-4-2-1-3-7-20-11-24/h12-13H,1-10,19H2,(H,21,31)(H,22,28)(H,23,25)(H,26,27)(H,29,30)

> <InChIKey>
UULHCTIRWGPHEL-UHFFFAOYSA-N

> <SMILES>
O=C=NCCCCCCNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H29N5O8S

> <Major_Isotope_Mass>
475.173683888

> <ALogP>
-4.7703

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00118

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,6-Diisocyanatohexane

> <Precursor_SMILES>
O=C=NCCCCCCN=C=O

> <Precursor_InChI>
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

> <Precursor_InChIKey>
RRAMGCGOFNQTLD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0898

$$$$
BTM00119
  CDK     01272321382D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N3O10S/c1-2-19(29)34-10-5-3-4-6-11-35-20(30)9-12-36-14-16(21(31)24-13-18(27)28)25-17(26)8-7-15(23)22(32)33/h2,15-16H,1,3-14,23H2,(H,24,31)(H,25,26)(H,27,28)(H,32,33)

> <InChIKey>
WBWUNGLHXZSLBJ-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCCCCOC(=O)C=C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N3O10S

> <Major_Isotope_Mass>
533.20431532

> <ALogP>
-3.3298999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00119

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,6-Hexanediol diacrylate

> <Precursor_SMILES>
C=CC(=O)OCCCCCCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2

> <Precursor_InChIKey>
FIHBHSQYSYVZQE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.1205

$$$$
BTM00120
  CDK     01272321382D

 36 36  0  0  0  0  0  0  0  0999 V2000
  -20.7348   12.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9840   11.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6849   10.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3859   11.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0868   10.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7878   11.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4888   10.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1897   11.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8907   10.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5916   11.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2926   10.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936   11.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945   10.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    8.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    9.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4848   11.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   11.4423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   10.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   11.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   10.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    9.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    8.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    6.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    4.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   12.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   13.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   13.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   12.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   13.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   15.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   12.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H39N3O10S/c23-17(22(31)32)5-6-19(27)25-18(21(30)24-9-20(28)29)14-36-16(10-26)13-34-8-4-2-1-3-7-33-11-15-12-35-15/h15-18,26H,1-14,23H2,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

> <InChIKey>
NOJPTZGPXQLICX-UHFFFAOYSA-N

> <SMILES>
O1C(COCCCCCCOCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H39N3O10S

> <Major_Isotope_Mass>
537.235615448

> <ALogP>
-4.771900000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00120

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1,6-Hexanediol diglycidyl ether

> <Precursor_SMILES>
C(CCCOCC1CO1)CCOCC1CO1

> <Precursor_InChI>
InChI=1S/C12H22O4/c1(3-5-13-7-11-9-15-11)2-4-6-14-8-12-10-16-12/h11-12H,1-10H2

> <Precursor_InChIKey>
WTYYGFLRBWMFRY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.1518

$$$$
BTM00121
  CDK     01272321382D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.3002    1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -4.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891   -3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -4.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -1.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117    1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841   -1.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)

> <InChIKey>
NTOYHCBJHFKMNC-UHFFFAOYSA-N

> <SMILES>
O(C1C2(C(C)(C)C(C1)CC2)C)C3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O7

> <Major_Isotope_Mass>
330.167853172

> <ALogP>
-0.7015

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00121

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol

> <Precursor_SMILES>
CC1(C)C2CCC1(C)C(O)C2

> <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3

> <Precursor_InChIKey>
DTGKSKDOIYIVQL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.1357

$$$$
BTM00122
  CDK     01272321382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.0352    1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    1.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    0.3361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O4S/c1-9(2)7-4-5-10(9,3)8(6-7)14-15(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)

> <InChIKey>
RKXQQUHNCREIFU-UHFFFAOYSA-N

> <SMILES>
O(C1C2(C(C)(C)C(C1)CC2)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O4S

> <Major_Isotope_Mass>
234.092580056

> <ALogP>
0.8943999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00122

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol

> <Precursor_SMILES>
CC1(C)C2CCC1(C)C(O)C2

> <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3

> <Precursor_InChIKey>
DTGKSKDOIYIVQL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.1357

$$$$
BTM00123
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18N2O6/c17-8-5-1-3-7-4-2-6-9(10(7)8)18-15-13(21)11(19)12(20)14(24-15)16(22)23/h1-6,11-15,18-21H,17H2,(H,22,23)

> <InChIKey>
VEZWPLQEAWDGOF-UHFFFAOYSA-N

> <SMILES>
N(C=1C2=C(N)C=CC=C2C=CC1)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18N2O6

> <Major_Isotope_Mass>
334.11648629599995

> <ALogP>
0.002099999999998818

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00123

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1,8-Naphthalenediamine

> <Precursor_SMILES>
NC1=CC=CC2=C1C(N)=CC=C2

> <Precursor_InChI>
InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2

> <Precursor_InChIKey>
YFOOEYJGMMJJLS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0843

$$$$
BTM00124
  CDK     01272321382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2 12  2  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12N2O/c1-8(15)14-11-7-3-5-9-4-2-6-10(13)12(9)11/h2-7H,13H2,1H3,(H,14,15)

> <InChIKey>
WIIBXHASGNDGGC-UHFFFAOYSA-N

> <SMILES>
N(C=1C2=C(N)C=CC=C2C=CC1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12N2O

> <Major_Isotope_Mass>
200.094963004

> <ALogP>
1.4705999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00124

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
1,8-Naphthalenediamine

> <Precursor_SMILES>
NC1=CC=CC2=C1C(N)=CC=C2

> <Precursor_InChI>
InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2

> <Precursor_InChIKey>
YFOOEYJGMMJJLS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0843

$$$$
BTM00125
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.5389   -0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    1.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3332    2.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -1.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    2.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    4.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    2.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H31NO8/c1-16(2)7-9(8-17(3,4)18(16)5-6-19)25-15-12(22)10(20)11(21)13(26-15)14(23)24/h9-13,15,19-22H,5-8H2,1-4H3,(H,23,24)

> <InChIKey>
IPGCPQQBFRNOPQ-UHFFFAOYSA-N

> <SMILES>
O(C1CC(N(CCO)C(C1)(C)C)(C)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H31NO8

> <Major_Isotope_Mass>
377.204966952

> <ALogP>
-0.8798999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00125

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1CCO

> <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

> <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.1728

$$$$
BTM00126
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.1528    4.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    3.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543    4.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    3.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    2.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    6.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    6.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    6.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    3.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    0.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427    1.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    4.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  8  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H31NO8/c1-16(2)7-9(19)8-17(3,4)18(16)5-6-25-15-12(22)10(20)11(21)13(26-15)14(23)24/h9-13,15,19-22H,5-8H2,1-4H3,(H,23,24)

> <InChIKey>
XJLBZDSIYAZTES-UHFFFAOYSA-N

> <SMILES>
OC1CC(N(CCOC2OC(C(O)=O)C(C(C2O)O)O)C(C1)(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H31NO8

> <Major_Isotope_Mass>
377.20496695199995

> <ALogP>
-0.8798999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00126

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1CCO

> <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

> <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.1728

$$$$
BTM00127
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.5202   -4.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -4.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.0629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -3.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -3.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H23NO5S/c1-10(2)7-9(13)8-11(3,4)12(10)5-6-17-18(14,15)16/h9,13H,5-8H2,1-4H3,(H,14,15,16)

> <InChIKey>
OIQRSMJFBDMMAL-UHFFFAOYSA-N

> <SMILES>
OC1CC(N(CCOS(O)(=O)=O)C(C1)(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H23NO5S

> <Major_Isotope_Mass>
281.12969383600006

> <ALogP>
0.7159999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00127

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1CCO

> <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

> <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.1728

$$$$
BTM00128
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -2.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H23NO5S/c1-10(2)7-9(17-18(14,15)16)8-11(3,4)12(10)5-6-13/h9,13H,5-8H2,1-4H3,(H,14,15,16)

> <InChIKey>
RPGKGPKWDHFTMX-UHFFFAOYSA-N

> <SMILES>
O(C1CC(N(CCO)C(C1)(C)C)(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H23NO5S

> <Major_Isotope_Mass>
281.129693836

> <ALogP>
0.7159999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00128

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1CCO

> <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

> <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.1728

$$$$
BTM00129
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2827    8.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    7.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H32O8/c1-10(23)11-8-12(21(2,3)4)17(13(9-11)22(5,6)7)29-20-16(26)14(24)15(25)18(30-20)19(27)28/h8-9,14-16,18,20,24-26H,1-7H3,(H,27,28)

> <InChIKey>
CZXXJPIKWJIORE-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H32O8

> <Major_Isotope_Mass>
424.209717984

> <ALogP>
2.4285

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00129

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(3,5-Di-tert-butyl-4-hydroxyphenyl)ethan-1-one

> <Precursor_SMILES>
CC(=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3

> <Precursor_InChIKey>
WGJPGMJLARWHRK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1776

$$$$
BTM00130
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H24O5S/c1-10(17)11-8-12(15(2,3)4)14(21-22(18,19)20)13(9-11)16(5,6)7/h8-9H,1-7H3,(H,18,19,20)

> <InChIKey>
GSHVQFKMXUMYAX-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24O5S

> <Major_Isotope_Mass>
328.13444486799995

> <ALogP>
3.8379

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00130

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(3,5-Di-tert-butyl-4-hydroxyphenyl)ethan-1-one

> <Precursor_SMILES>
CC(=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3

> <Precursor_InChIKey>
WGJPGMJLARWHRK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1776

$$$$
BTM00131
  CDK     01272321382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.4224   -5.4423    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -6.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -6.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -3.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   -3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -5.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -6.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -8.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -3.9364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700   -3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689   -3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4680   -3.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7670   -3.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7667   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0661   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3650   -3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6642   -3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6644   -1.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9631   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2623   -3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9629   -5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4676   -6.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -6.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -5.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -6.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -5.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -7.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  1  0  0  0  0 
  4 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34ClN5O6S/c24-16-3-1-4-17(13-16)29-10-8-28(9-11-29)7-2-12-36-15-19(22(33)26-14-21(31)32)27-20(30)6-5-18(25)23(34)35/h1,3-4,13,18-19H,2,5-12,14-15,25H2,(H,26,33)(H,27,30)(H,31,32)(H,34,35)

> <InChIKey>
SDBGUAKWLVSELB-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(N2CCN(CCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC2)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34ClN5O6S

> <Major_Isotope_Mass>
543.191832488

> <ALogP>
-0.16450000000000065

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00131

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(3-Chlorophenyl)-4-(3-chloropropyl)-piperazine

> <Precursor_SMILES>
ClCCCN1CCN(CC1)C1=CC(Cl)=CC=C1

> <Precursor_InChI>
InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2

> <Precursor_InChIKey>
NDQKGEFMUGSRNS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.0847

$$$$
BTM00132
  CDK     01272321382D

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.1243   -3.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -2.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -2.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -3.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    5.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    6.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    6.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -3.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -3.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    2.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 14 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H30O9/c1-26(2,3)15-9-5-13(6-10-15)18(27)17(19(28)14-7-11-16(34-4)12-8-14)23-21(30)20(29)22(31)24(35-23)25(32)33/h5-12,17,20-24,29-31H,1-4H3,(H,32,33)

> <InChIKey>
BEUJBUVVWLDLDI-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H30O9

> <Major_Isotope_Mass>
486.18898254

> <ALogP>
2.353199999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00132

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione

> <Precursor_SMILES>
COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3

> <Precursor_InChIKey>
XNEFYCZVKIDDMS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
310.1568

$$$$
BTM00133
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -7.7933   -9.7510    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7930   -8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925   -7.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0930   -5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3922   -5.2496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7937   -3.7494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940   -7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954   -5.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -6.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -7.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -6.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18BrF2N3O6S/c17-7-3-8(18)14(19)11(4-7)29-6-10(15(26)21-5-13(24)25)22-12(23)2-1-9(20)16(27)28/h3-4,9-10H,1-2,5-6,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
RSAFIIOOIOMPEX-UHFFFAOYSA-N

> <SMILES>
BrC1=CC(F)=C(F)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18BrF2N3O6S

> <Major_Isotope_Mass>
497.006774836

> <ALogP>
0.554399999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00133

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3,4,5-trifluorobenzene

> <Precursor_SMILES>
FC1=CC(Br)=CC(F)=C1F

> <Precursor_InChI>
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

> <Precursor_InChIKey>
HKJCELUUIFFSIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.9291

$$$$
BTM00134
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904   -0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18BrF2N3O6S/c17-7-3-8(18)14(9(19)4-7)29-6-11(15(26)21-5-13(24)25)22-12(23)2-1-10(20)16(27)28/h3-4,10-11H,1-2,5-6,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
NFIXXHVMXXNISZ-UHFFFAOYSA-N

> <SMILES>
BrC1=CC(F)=C(C(=C1)F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18BrF2N3O6S

> <Major_Isotope_Mass>
497.006774836

> <ALogP>
0.42699999999999916

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00134

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3,4,5-trifluorobenzene

> <Precursor_SMILES>
FC1=CC(Br)=CC(F)=C1F

> <Precursor_InChI>
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

> <Precursor_InChIKey>
HKJCELUUIFFSIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.9291

$$$$
BTM00135
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18F3N3O6S/c17-8-3-7(4-9(18)14(8)19)29-6-11(15(26)21-5-13(24)25)22-12(23)2-1-10(20)16(27)28/h3-4,10-11H,1-2,5-6,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
UMSHNJTUBUNVQP-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18F3N3O6S

> <Major_Isotope_Mass>
437.08684095599995

> <ALogP>
-0.11590000000000078

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00135

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3,4,5-trifluorobenzene

> <Precursor_SMILES>
FC1=CC(Br)=CC(F)=C1F

> <Precursor_InChI>
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

> <Precursor_InChIKey>
HKJCELUUIFFSIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.9291

$$$$
BTM00134
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904   -0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18BrF2N3O6S/c17-7-3-8(18)14(9(19)4-7)29-6-11(15(26)21-5-13(24)25)22-12(23)2-1-10(20)16(27)28/h3-4,10-11H,1-2,5-6,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
NFIXXHVMXXNISZ-UHFFFAOYSA-N

> <SMILES>
BrC1=CC(F)=C(C(=C1)F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18BrF2N3O6S

> <Major_Isotope_Mass>
497.006774836

> <ALogP>
0.42699999999999916

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00134

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0234

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3,4,5-trifluorobenzene

> <Precursor_SMILES>
FC1=CC(Br)=CC(F)=C1F

> <Precursor_InChI>
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

> <Precursor_InChIKey>
HKJCELUUIFFSIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.9291

$$$$
BTM00136
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.8243    1.6270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    4.2259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    1.6274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    4.2253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    6.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    8.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   10.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   12.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   10.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    8.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    8.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    8.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3235    6.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3235    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8235    9.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735   10.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19BrF3N3O6S/c17-6-3-7(18)12(19)13(20)14(6)30-5-9(15(27)22-4-11(25)26)23-10(24)2-1-8(21)16(28)29/h3,7-9,14H,1-2,4-5,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

> <InChIKey>
AFXMRPRXPBVKGG-UHFFFAOYSA-N

> <SMILES>
BrC=1C(C(F)=C(F)C(C1)F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19BrF3N3O6S

> <Major_Isotope_Mass>
517.013003088

> <ALogP>
-1.0792999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00136

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0236

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3,4,5-trifluorobenzene

> <Precursor_SMILES>
FC1=CC(Br)=CC(F)=C1F

> <Precursor_InChI>
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

> <Precursor_InChIKey>
HKJCELUUIFFSIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.9291

$$$$
BTM00136
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.8243    1.6270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    4.2259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    1.6274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    4.2253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    6.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    8.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   10.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   12.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   10.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    8.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    6.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    8.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    8.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3235    6.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3235    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8235    9.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735   10.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19BrF3N3O6S/c17-6-3-7(18)12(19)13(20)14(6)30-5-9(15(27)22-4-11(25)26)23-10(24)2-1-8(21)16(28)29/h3,7-9,14H,1-2,4-5,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

> <InChIKey>
AFXMRPRXPBVKGG-UHFFFAOYSA-N

> <SMILES>
BrC=1C(C(F)=C(F)C(C1)F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19BrF3N3O6S

> <Major_Isotope_Mass>
517.013003088

> <ALogP>
-1.0792999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00136

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0237

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3,4,5-trifluorobenzene

> <Precursor_SMILES>
FC1=CC(Br)=CC(F)=C1F

> <Precursor_InChI>
InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

> <Precursor_InChIKey>
HKJCELUUIFFSIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
209.9291

$$$$
BTM00137
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22ClN3O6S/c14-4-1-5-24-7-9(12(21)16-6-11(19)20)17-10(18)3-2-8(15)13(22)23/h8-9H,1-7,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

> <InChIKey>
AZBCDQNMWDSUKL-UHFFFAOYSA-N

> <SMILES>
C(CCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22ClN3O6S

> <Major_Isotope_Mass>
383.091784104

> <ALogP>
-2.186600000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00137

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3-chloropropane

> <Precursor_SMILES>
ClCCCBr

> <Precursor_InChI>
InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2

> <Precursor_InChIKey>
MFESCIUQSIBMSM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
155.9341

$$$$
BTM00138
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22BrN3O6S/c14-4-1-5-24-7-9(12(21)16-6-11(19)20)17-10(18)3-2-8(15)13(22)23/h8-9H,1-7,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

> <InChIKey>
QZEZXXSIYKJVJB-UHFFFAOYSA-N

> <SMILES>
BrCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22BrN3O6S

> <Major_Isotope_Mass>
427.04126852400003

> <ALogP>
-2.0421000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00138

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Bromo-3-chloropropane

> <Precursor_SMILES>
ClCCCBr

> <Precursor_InChI>
InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2

> <Precursor_InChIKey>
MFESCIUQSIBMSM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
155.9341

$$$$
BTM00139
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
    4.2131    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  1  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H24O8/c1-3-4-5-19-6-7(2)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h7-11,13-16H,3-6H2,1-2H3,(H,17,18)/t7-,8?,9?,10?,11?,13?/m0/s1

> <InChIKey>
UAGQTOWMTARGDS-UJPKHONOSA-N

> <SMILES>
O(C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H24O8

> <Major_Isotope_Mass>
308.147117728

> <ALogP>
-2.7596999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00139

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Butoxy-2-propanol

> <Precursor_SMILES>
CCCCOCC(C)O

> <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

> <Precursor_InChIKey>
RWNUSVWFHDHRCJ-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.1150

$$$$
BTM00140
  CDK     01272321382D

 13 12  0  0  1  0  0  0  0  0999 V2000
    6.4952    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  6  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H16O5S/c1-3-4-5-11-6-7(2)12-13(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)/t7-/m0/s1

> <InChIKey>
FXAHFAUTAQKFHB-ZETCQYMHSA-N

> <SMILES>
O(C[C@@H](OS(O)(=O)=O)C)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H16O5S

> <Major_Isotope_Mass>
212.071844612

> <ALogP>
-1.1638000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00140

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Butoxy-2-propanol

> <Precursor_SMILES>
CCCCOCC(C)O

> <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

> <Precursor_InChIKey>
RWNUSVWFHDHRCJ-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.1150

$$$$
BTM00141
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  CHG  1   3   1
M  CHG  1   5  -1
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)

> <InChIKey>
FXEUKVKGTKDDIQ-UHFFFAOYSA-N

> <SMILES>
C1(=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19N5O10S

> <Major_Isotope_Mass>
473.08526280800004

> <ALogP>
0.19520000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00141

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Chloro-2,4-dinitrobenzene

> <Precursor_SMILES>
[O-][N+](=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

> <Precursor_InChIKey>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.9781

$$$$
BTM00141
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  CHG  1   3   1
M  CHG  1   5  -1
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)

> <InChIKey>
FXEUKVKGTKDDIQ-UHFFFAOYSA-N

> <SMILES>
C1(=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19N5O10S

> <Major_Isotope_Mass>
473.08526280800004

> <ALogP>
0.19520000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00141

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0234

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Chloro-2,4-dinitrobenzene

> <Precursor_SMILES>
[O-][N+](=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

> <Precursor_InChIKey>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.9781

$$$$
BTM00142
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.2476   -0.3738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -1.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -0.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -2.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -6.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -7.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -4.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -4.8746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -6.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -7.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -7.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -8.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -9.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464  -10.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -8.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -6.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4435   -2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7425   -4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0416   -4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7425   -6.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 12  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  CHG  1   4   1
M  CHG  1   6  -1
M  CHG  1   9   1
M  CHG  1  11  -1
M  END
> <InChI>
InChI=1S/C16H20ClN5O10S/c17-7-3-12(11(22(31)32)4-10(7)21(29)30)33-6-9(15(26)19-5-14(24)25)20-13(23)2-1-8(18)16(27)28/h3-4,8-10,12H,1-2,5-6,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

> <InChIKey>
SMNCHXACLXTRKM-UHFFFAOYSA-N

> <SMILES>
ClC=1C([N+](=O)[O-])C=C([N+](=O)[O-])C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20ClN5O10S

> <Major_Isotope_Mass>
509.06194052

> <ALogP>
-0.7013000000000009

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00142

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0236

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Chloro-2,4-dinitrobenzene

> <Precursor_SMILES>
[O-][N+](=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

> <Precursor_InChIKey>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.9781

$$$$
BTM00143
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30O7/c1-2-3-4-5-6-7-8-9-10-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)

> <InChIKey>
KEEOEWBDLMXSMK-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30O7

> <Major_Isotope_Mass>
334.1991533

> <ALogP>
-4.346099999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00143

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Decanol

> <Precursor_SMILES>
CCCCCCCCCCO

> <Precursor_InChI>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

> <Precursor_InChIKey>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1670

$$$$
BTM00144
  CDK     01272321382D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)

> <InChIKey>
CSMFSDCPJHNZRY-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22O4S

> <Major_Isotope_Mass>
238.123880184

> <ALogP>
-2.7502000000000018

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00144

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Decanol

> <Precursor_SMILES>
CCCCCCCCCCO

> <Precursor_InChI>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

> <Precursor_InChIKey>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1670

$$$$
BTM00145
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.3289    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    8.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621   14.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   12.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530   11.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   11.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   10.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    9.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   10.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    9.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   11.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   12.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   12.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   14.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 27  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-11(28)14(30)12(29)6-38-22-17(33)15(31)16(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)

> <InChIKey>
HGRAEBVHBBDYQJ-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(O)C(O)C(O)COC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H28N4O12

> <Major_Isotope_Mass>
552.170372336

> <ALogP>
-0.9742999999999986

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00145

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00146
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.4356    8.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    7.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    5.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    3.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    3.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    5.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    7.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    8.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    8.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352    3.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    5.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536    5.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    7.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    8.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    8.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    9.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    7.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2649    8.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 25  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-11(29)14(30)12(6-28)38-22-17(33)15(31)16(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)

> <InChIKey>
VIOYTWHWMPPBHK-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(O)C(O)C(OC4OC(C(O)=O)C(C(C4O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H28N4O12

> <Major_Isotope_Mass>
552.170372336

> <ALogP>
-0.9742999999999986

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00146

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00147
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.3289    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    8.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   11.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   10.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559    9.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    9.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    8.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    7.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    9.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   10.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   10.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   11.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 23  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-11(29)17(12(30)6-28)38-22-16(33)14(31)15(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)

> <InChIKey>
IVGKPCPYVOYREI-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(O)C(OC4OC(C(O)=O)C(C(C4O)O)O)C(O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H28N4O12

> <Major_Isotope_Mass>
552.1703723359999

> <ALogP>
-0.9742999999999986

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00147

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00148
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.7346    5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    5.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    3.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    2.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    5.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    5.9138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    5.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    0.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270    0.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    1.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    4.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    5.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    4.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    6.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110    3.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6237    4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 21  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-12(14(30)11(29)6-28)38-22-17(33)15(31)16(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)

> <InChIKey>
DTKKTEWOYIJMAJ-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(OC4OC(C(O)=O)C(C(C4O)O)O)C(O)C(O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H28N4O12

> <Major_Isotope_Mass>
552.1703723359999

> <ALogP>
-0.9742999999999986

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00148

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00149
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3289    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    8.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362   10.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    9.6700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   11.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    9.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)

> <InChIKey>
RUUGCTAFWMEMDH-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(O)C(O)C(O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N4O9S

> <Major_Isotope_Mass>
456.09509921999995

> <ALogP>
0.6216000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00149

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00150
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3289    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    7.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    9.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    8.1700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    6.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    8.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(24)12(6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)

> <InChIKey>
RBBYRBZIDAMOLO-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(O)C(O)C(OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N4O9S

> <Major_Isotope_Mass>
456.09509921999995

> <ALogP>
0.6216000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00150

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00151
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3289    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    8.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    8.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    7.4200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    8.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(12(24)6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)

> <InChIKey>
NXSAUTNTYKEYKK-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(O)C(OS(O)(=O)=O)C(O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N4O9S

> <Major_Isotope_Mass>
456.09509921999995

> <ALogP>
0.6216000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00151

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00152
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3289    1.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    5.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    8.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    3.6700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    3.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-12(30-31(27,28)29)14(24)11(23)6-22/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)

> <InChIKey>
RNPJQMNNIYFWLW-UHFFFAOYSA-N

> <SMILES>
O=C1N=C2N(C3=C(C=C(C)C(=C3)C)N=C2C(N1)=O)CC(OS(O)(=O)=O)C(O)C(O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N4O9S

> <Major_Isotope_Mass>
456.09509922

> <ALogP>
0.6216000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00152

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol

> <Precursor_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

> <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <Precursor_InChIKey>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.1382

$$$$
BTM00153
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.9921    4.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    4.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    5.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982    4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2947    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    9.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    9.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    9.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    7.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    5.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    4.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    5.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    4.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    7.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)

> <InChIKey>
HBVSTUNXDQLMAH-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H34O7

> <Major_Isotope_Mass>
362.230453428

> <ALogP>
-4.922099999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00153

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Dodecanol

> <Precursor_SMILES>
CCCCCCCCCCCCO

> <Precursor_InChI>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <Precursor_InChIKey>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
186.1983

$$$$
BTM00154
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8517   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <InChIKey>
MOTZDAYCYVMXPC-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H26O4S

> <Major_Isotope_Mass>
266.15518031199997

> <ALogP>
-3.3262000000000023

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00154

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Dodecanol

> <Precursor_SMILES>
CCCCCCCCCCCCO

> <Precursor_InChI>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <Precursor_InChIKey>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
186.1983

$$$$
BTM00155
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    5.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    5.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  3  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20O7/c1-2-14(6-4-3-5-7-14)21-13-10(17)8(15)9(16)11(20-13)12(18)19/h1,8-11,13,15-17H,3-7H2,(H,18,19)

> <InChIKey>
CGKZZESCSPEZTC-UHFFFAOYSA-N

> <SMILES>
O(C1(C#C)CCCCC1)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20O7

> <Major_Isotope_Mass>
300.12090298

> <ALogP>
-1.977800000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00155

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Ethynylcyclohexanol

> <Precursor_SMILES>
OC1(CCCCC1)C#C

> <Precursor_InChI>
InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2

> <Precursor_InChIKey>
QYLFHLNFIHBCPR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0888

$$$$
BTM00156
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O7/c1-2-3-4-5-6-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h7-10,12-15H,2-6H2,1H3,(H,16,17)

> <InChIKey>
VKBCLUYZBKMIFB-UHFFFAOYSA-N

> <SMILES>
O(CCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O7

> <Major_Isotope_Mass>
278.136553044

> <ALogP>
-3.194099999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00156

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Hexanol

> <Precursor_SMILES>
CCCCCCO

> <Precursor_InChI>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <Precursor_InChIKey>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.1044

$$$$
BTM00157
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)

> <InChIKey>
IDUWTCGPAPTSFB-UHFFFAOYSA-N

> <SMILES>
O(CCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O4S

> <Major_Isotope_Mass>
182.061279928

> <ALogP>
-1.5981999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00157

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Hexanol

> <Precursor_SMILES>
CCCCCCO

> <Precursor_InChI>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <Precursor_InChIKey>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.1044

$$$$
BTM00158
  CDK     01272321382D

 22 22  0  0  1  0  0  0  0  0999 V2000
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4581    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O9/c1-5(2)12(19)21-6(3)4-20-13-9(16)7(14)8(15)10(22-13)11(17)18/h6-10,13-16H,1,4H2,2-3H3,(H,17,18)/t6-,7?,8?,9?,10?,13?/m0/s1

> <InChIKey>
JSSZQHIIPRCNHA-ZVJGDZLFSA-N

> <SMILES>
O=C(O[C@H](COC1OC(C(O)=O)C(C(C1O)O)O)C)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O9

> <Major_Isotope_Mass>
320.11073222

> <ALogP>
-1.0297000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00158

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Hydroxypropan-2-yl 2-methylprop-2-enoate

> <Precursor_SMILES>
CC(CO)OC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-5(2)7(9)10-6(3)4-8/h6,8H,1,4H2,2-3H3/t6-/m0/s1

> <Precursor_InChIKey>
ZMARGGQEAJXRFP-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00159
  CDK     01272321382D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12O6S/c1-5(2)7(8)13-6(3)4-12-14(9,10)11/h6H,1,4H2,2-3H3,(H,9,10,11)/t6-/m0/s1

> <InChIKey>
GEYNCWJJNIVUKP-LURJTMIESA-N

> <SMILES>
O=C(O[C@H](COS(O)(=O)=O)C)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12O6S

> <Major_Isotope_Mass>
224.03545910399998

> <ALogP>
0.5662000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00159

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Hydroxypropan-2-yl 2-methylprop-2-enoate

> <Precursor_SMILES>
CC(CO)OC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-5(2)7(9)10-6(3)4-8/h6,8H,1,4H2,2-3H3/t6-/m0/s1

> <Precursor_InChIKey>
ZMARGGQEAJXRFP-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00160
  CDK     01272321382D

 30 29  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  6  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H29N3O9S/c1-9(17(28)29-10(2)6-21)7-30-8-12(15(25)19-5-14(23)24)20-13(22)4-3-11(18)16(26)27/h9-12,21H,3-8,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9?,10-,11?,12?/m0/s1

> <InChIKey>
ZNZWWGIKSNTRHJ-GHNGPNRHSA-N

> <SMILES>
O=C(O[C@H](CO)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H29N3O9S

> <Major_Isotope_Mass>
451.162450508

> <ALogP>
-2.8986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00160

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Hydroxypropan-2-yl 2-methylprop-2-enoate

> <Precursor_SMILES>
CC(CO)OC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-5(2)7(9)10-6(3)4-8/h6,8H,1,4H2,2-3H3/t6-/m0/s1

> <Precursor_InChIKey>
ZMARGGQEAJXRFP-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00161
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O7/c1-2-3-4-5-6-7-8-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

> <InChIKey>
SYLNWYZPTDDGMH-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O7

> <Major_Isotope_Mass>
306.167853172

> <ALogP>
-3.7700999999999976

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00161

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Octanol

> <Precursor_SMILES>
CCCCCCCCO

> <Precursor_InChI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.1357

$$$$
BTM00162
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)

> <InChIKey>
UZZYXUGECOQHPU-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O4S

> <Major_Isotope_Mass>
210.092580056

> <ALogP>
-2.174200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00162

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Octanol

> <Precursor_SMILES>
CCCCCCCCO

> <Precursor_InChI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.1357

$$$$
BTM00163
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
    3.8925    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    7.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    8.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O8/c1-8(7-21-9-5-3-2-4-6-9)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h2-6,8,10-13,15-18H,7H2,1H3,(H,19,20)/t8-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
CBIVUYQSAQPPEA-CNGARVLFSA-N

> <SMILES>
O(C1=CC=CC=C1)C[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O8

> <Major_Isotope_Mass>
328.1158176

> <ALogP>
-0.2537999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00163

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Phenoxy-2-propanol

> <Precursor_SMILES>
CC(O)COC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

> <Precursor_InChIKey>
IBLKWZIFZMJLFL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0837

$$$$
BTM00164
  CDK     01272321382D

 15 15  0  0  1  0  0  0  0  0999 V2000
    4.8253   -0.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9281    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -1.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O5S/c1-8(14-15(10,11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11,12)/t8-/m0/s1

> <InChIKey>
CCEYPNPDYXBBBW-QMMMGPOBSA-N

> <SMILES>
O(C1=CC=CC=C1)C[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O5S

> <Major_Isotope_Mass>
232.040544484

> <ALogP>
1.3421000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00164

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Phenoxy-2-propanol

> <Precursor_SMILES>
CC(O)COC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

> <Precursor_InChIKey>
IBLKWZIFZMJLFL-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0837

$$$$
BTM00165
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.7445    3.9335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    5.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    3.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    3.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    3.9343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6484    3.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    5.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    1.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490    0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 13  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H16O9S2/c10-4-5(11)7(8(13)14)18-9(6(4)12)19-2-1-3-20(15,16)17/h4-7,9-12H,1-3H2,(H,13,14)(H,15,16,17)

> <InChIKey>
XKUSVCKWGISIMB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)CCCSC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H16O9S2

> <Major_Isotope_Mass>
332.023574092

> <ALogP>
-2.166599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00165

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Propanesulfonic acid, 3-mercapto-

> <Precursor_SMILES>
OS(=O)(=O)CCCS

> <Precursor_InChI>
InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)

> <Precursor_InChIKey>
OBDVFOBWBHMJDG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
155.9914

$$$$
BTM00166
  CDK     01272321382D

 28 27  0  0  0  0  0  0  0  0999 V2000
   18.1865    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1507    5.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2224    5.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H23N3O9S3/c14-8(13(21)22)2-3-10(17)16-9(12(20)15-6-11(18)19)7-27-26-4-1-5-28(23,24)25/h8-9H,1-7,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24,25)

> <InChIKey>
OKXBVMDTDZEGGS-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)CCCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H23N3O9S3

> <Major_Isotope_Mass>
461.05964231600007

> <ALogP>
-2.881800000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00166

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Propanesulfonic acid, 3-mercapto-

> <Precursor_SMILES>
OS(=O)(=O)CCCS

> <Precursor_InChI>
InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)

> <Precursor_InChIKey>
OBDVFOBWBHMJDG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
155.9914

$$$$
BTM00167
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.1429    8.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    7.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    7.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    2.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7545    4.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    5.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    7.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    8.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    7.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    7.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3419    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H32O7/c1-2-3-4-5-6-7-8-9-10-11-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)

> <InChIKey>
DRSDAPYVROYKAK-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H32O7

> <Major_Isotope_Mass>
348.214803364

> <ALogP>
-4.634099999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00167

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Undecanol

> <Precursor_SMILES>
CCCCCCCCCCCO

> <Precursor_InChI>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

> <Precursor_InChIKey>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1827

$$$$
BTM00168
  CDK     01272321382D

 16 15  0  0  0  0  0  0  0  0999 V2000
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5526    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6243    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H24O4S/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h2-11H2,1H3,(H,12,13,14)

> <InChIKey>
OBYIEPMKXIBQEV-UHFFFAOYSA-N

> <SMILES>
O(CCCCCCCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H24O4S

> <Major_Isotope_Mass>
252.139530248

> <ALogP>
-3.038200000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00168

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-Undecanol

> <Precursor_SMILES>
CCCCCCCCCCCO

> <Precursor_InChI>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

> <Precursor_InChIKey>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1827

$$$$
BTM00169
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.5558    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 12  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30O9/c1-4-5-6-22-7-9(2)23-8-10(3)24-16-13(19)11(17)12(18)14(25-16)15(20)21/h9-14,16-19H,4-8H2,1-3H3,(H,20,21)

> <InChIKey>
FXGYJYXWJBKWCU-UHFFFAOYSA-N

> <SMILES>
O(C(COCCCC)C)CC(OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30O9

> <Major_Isotope_Mass>
366.18898254

> <ALogP>
-2.9012999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00169

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-[(1-Butoxy-2-propanyl)oxy]-2-propanol

> <Precursor_SMILES>
CCCCOCC(C)OCC(C)O

> <Precursor_InChI>
InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3

> <Precursor_InChIKey>
CUVLMZNMSPJDON-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.1568

$$$$
BTM00170
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2536   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H22O6S/c1-4-5-6-14-7-9(2)15-8-10(3)16-17(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)

> <InChIKey>
AEONWICTRJUHTN-UHFFFAOYSA-N

> <SMILES>
O(C(COCCCC)C)CC(OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22O6S

> <Major_Isotope_Mass>
270.113709424

> <ALogP>
-1.3054000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00170

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-[(1-Butoxy-2-propanyl)oxy]-2-propanol

> <Precursor_SMILES>
CCCCOCC(C)OCC(C)O

> <Precursor_InChI>
InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3

> <Precursor_InChIKey>
CUVLMZNMSPJDON-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.1568

$$$$
BTM00171
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.2157    2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    3.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    6.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  9  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H24O9/c1-6(4-19-3)20-5-7(2)21-13-10(16)8(14)9(15)11(22-13)12(17)18/h6-11,13-16H,4-5H2,1-3H3,(H,17,18)

> <InChIKey>
GUVFRMXPBZZZQM-UHFFFAOYSA-N

> <SMILES>
O(C(COC)C)CC(OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H24O9

> <Major_Isotope_Mass>
324.142032348

> <ALogP>
-2.2858999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00171

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-[(1-Methoxypropan-2-yl)oxy]propan-2-ol

> <Precursor_SMILES>
COCC(C)OCC(C)O

> <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(8)4-10-7(2)5-9-3/h6-8H,4-5H2,1-3H3

> <Precursor_InChIKey>
WGYZMNBUZFHYRX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.1099

$$$$
BTM00172
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H16O6S/c1-6(4-11-3)12-5-7(2)13-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)

> <InChIKey>
AIJSPNFPBWXMNT-UHFFFAOYSA-N

> <SMILES>
O(C(COC)C)CC(OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H16O6S

> <Major_Isotope_Mass>
228.06675923199998

> <ALogP>
-0.6900000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00172

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-[(1-Methoxypropan-2-yl)oxy]propan-2-ol

> <Precursor_SMILES>
COCC(C)OCC(C)O

> <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(8)4-10-7(2)5-9-3/h6-8H,4-5H2,1-3H3

> <Precursor_InChIKey>
WGYZMNBUZFHYRX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.1099

$$$$
BTM00173
  CDK     01272321382D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.9720    3.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5701    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    4.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -0.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    5.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    6.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    5.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    6.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506    7.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    8.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    7.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    8.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    5.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    3.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    5.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  2 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  1  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H39N3O7/c1-13(12-22(10-6-8-20(2)3)11-7-9-21(4)5)28-19-16(25)14(23)15(24)17(29-19)18(26)27/h13-17,19,23-25H,6-12H2,1-5H3,(H,26,27)/t13-,14?,15?,16?,17?,19?/m0/s1

> <InChIKey>
CTDYXAKLRZKPEC-IHXKFAGKSA-N

> <SMILES>
O([C@H](CN(CCCN(C)C)CCCN(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H39N3O7

> <Major_Isotope_Mass>
421.27880058799997

> <ALogP>
-2.1732999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00173

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-{Bis[3-(dimethylamino)propyl]amino}propan-2-ol

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CCCN(C)C

> <Precursor_InChI>
InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3/t13-/m0/s1

> <Precursor_InChIKey>
NWDRKFORNVPWLY-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.2467

$$$$
BTM00174
  CDK     01272321382D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -7.7944   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -0.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1964   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0931   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923   -3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6912   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -2.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -8.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -8.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -5.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -3.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -2.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 14  1  0  0  0  0 
M  CHG  1  14   1
M  END
> <InChI>
InChI=1S/C19H39N3O7/c1-13(23)12-21(9-6-8-20(2)3)10-7-11-22(4,5)18-16(26)14(24)15(25)17(29-18)19(27)28/h13-18,23-26H,6-12H2,1-5H3/p+1/t13-,14?,15?,16?,17?,18?/m0/s1

> <InChIKey>
RDZIWJUOCIBHBF-CXTNYUCXSA-O

> <SMILES>
O[C@H](CN(CCCN(C)C)CCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H40N3O7

> <Major_Isotope_Mass>
422.28662562

> <ALogP>
-3.9365999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00174

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-{Bis[3-(dimethylamino)propyl]amino}propan-2-ol

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CCCN(C)C

> <Precursor_InChI>
InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3/t13-/m0/s1

> <Precursor_InChIKey>
NWDRKFORNVPWLY-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.2467

$$$$
BTM00175
  CDK     01272321382D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -3.2096   -1.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6299    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -5.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -5.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -7.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -5.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838    1.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -0.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -2.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -1.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410    1.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C19H39N3O7/c1-13(23)12-22(10-6-8-20(2)3,11-7-9-21(4)5)18-16(26)14(24)15(25)17(29-18)19(27)28/h13-18,23-26H,6-12H2,1-5H3/p+1/t13-,14?,15?,16?,17?,18?/m0/s1

> <InChIKey>
XISTWIQJPQNITI-CXTNYUCXSA-O

> <SMILES>
O[C@H](C[N+](CCCN(C)C)(CCCN(C)C)C1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H40N3O7

> <Major_Isotope_Mass>
422.28662562

> <ALogP>
-3.9365999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00175

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1-{Bis[3-(dimethylamino)propyl]amino}propan-2-ol

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CCCN(C)C

> <Precursor_InChI>
InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3/t13-/m0/s1

> <Precursor_InChIKey>
NWDRKFORNVPWLY-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.2467

$$$$
BTM00176
  CDK     01272321382D

 21 20  0  0  1  0  0  0  0  0999 V2000
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063   -2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5705   -1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  2 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H31N3O4S/c1-13(20-21(17,18)19)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13H,6-12H2,1-5H3,(H,17,18,19)/t13-/m0/s1

> <InChIKey>
OKLBYKWLEVLKAE-ZDUSSCGKSA-N

> <SMILES>
O([C@H](CN(CCCN(C)C)CCCN(C)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H31N3O4S

> <Major_Isotope_Mass>
325.203527472

> <ALogP>
-0.5773999999999969

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00176

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1-{Bis[3-(dimethylamino)propyl]amino}propan-2-ol

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CCCN(C)C

> <Precursor_InChI>
InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3/t13-/m0/s1

> <Precursor_InChIKey>
NWDRKFORNVPWLY-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.2467

$$$$
BTM00177
  CDK     01272321382D

 51 56  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -7.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116    6.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663    5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    5.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754    2.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3752    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3754    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8754    2.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6109    3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3529    5.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 29 38  1  6  0  0  0 
  3 39  1  1  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 38  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  1  0  0  0  0 
 43 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H44O16/c1-14-17(48-31-24(41)22(39)23(40)25(49-31)29(43)44)12-35(46)28(50-30(45)16-9-7-6-8-10-16)26-33(5,27(42)21(38)20(14)32(35,3)4)18(37)11-19-34(26,13-47-19)51-15(2)36/h6-10,17-19,21-26,28,31,37-41,46H,11-13H2,1-5H3,(H,43,44)/t17-,18-,19+,21+,22?,23?,24?,25?,26-,28-,31?,33+,34-,35+/m0/s1

> <InChIKey>
QFWTYAPRHRGOME-QQRRGNSWSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1O)C5(C)C)C)OC6OC(C(O)=O)C(C(C6O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H44O16

> <Major_Isotope_Mass>
720.2629353279999

> <ALogP>
-1.4712000000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00177

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Deacetylbaccatin III

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <Precursor_InChI>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <Precursor_InChIKey>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
544.2308

$$$$
BTM00178
  CDK     01272321382D

 51 56  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -7.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    5.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    4.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    4.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    6.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    7.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    8.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    7.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    8.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 29 38  1  6  0  0  0 
  3 39  1  1  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 33  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  1  0  0  0  0 
 43 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H44O16/c1-14-17(37)12-35(46)28(50-30(45)16-9-7-6-8-10-16)26-33(5,18(38)11-19-34(26,13-47-19)51-15(2)36)27(42)24(20(14)32(35,3)4)48-31-23(41)21(39)22(40)25(49-31)29(43)44/h6-10,17-19,21-26,28,31,37-41,46H,11-13H2,1-5H3,(H,43,44)/t17-,18-,19+,21?,22?,23?,24+,25?,26-,28-,31?,33+,34-,35+/m0/s1

> <InChIKey>
PCTYNHITURNOCG-OXVLXIHJSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1OC6OC(C(O)=O)C(C(C6O)O)O)C5(C)C)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H44O16

> <Major_Isotope_Mass>
720.262935328

> <ALogP>
-1.4712000000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00178

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Deacetylbaccatin III

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <Precursor_InChI>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <Precursor_InChIKey>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
544.2308

$$$$
BTM00179
  CDK     01272321382D

 51 56  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -7.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4816   -2.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0458   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7040   -0.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519   -2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -2.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -4.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -5.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -5.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449   -6.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -4.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7281   -4.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 29 38  1  6  0  0  0 
  3 39  1  1  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 27  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  1  0  0  0  0 
 43 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H44O16/c1-14-17(37)12-35(51-31-24(42)22(40)23(41)25(48-31)29(44)45)28(49-30(46)16-9-7-6-8-10-16)26-33(5,27(43)21(39)20(14)32(35,3)4)18(38)11-19-34(26,13-47-19)50-15(2)36/h6-10,17-19,21-26,28,31,37-42H,11-13H2,1-5H3,(H,44,45)/t17-,18-,19+,21+,22?,23?,24?,25?,26-,28-,31?,33+,34-,35+/m0/s1

> <InChIKey>
TXVBDCHDPILFNS-QQRRGNSWSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(OC6OC(C(O)=O)C(C(C6O)O)O)C[C@@H](C(=C([C@H]1O)C5(C)C)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H44O16

> <Major_Isotope_Mass>
720.262935328

> <ALogP>
-1.4712000000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00179

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Deacetylbaccatin III

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <Precursor_InChI>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <Precursor_InChIKey>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
544.2308

$$$$
BTM00180
  CDK     01272321382D

 51 56  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -7.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    3.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    1.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    3.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    6.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    6.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469    7.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    6.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 29 38  1  6  0  0  0 
  3 39  1  1  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 15  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  1  0  0  0  0 
 43 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H44O16/c1-14-17(37)12-35(46)28(50-30(45)16-9-7-6-8-10-16)26-33(5,27(42)21(38)20(14)32(35,3)4)18(11-19-34(26,13-47-19)51-15(2)36)48-31-24(41)22(39)23(40)25(49-31)29(43)44/h6-10,17-19,21-26,28,31,37-41,46H,11-13H2,1-5H3,(H,43,44)/t17-,18-,19+,21+,22?,23?,24?,25?,26-,28-,31?,33+,34-,35+/m0/s1

> <InChIKey>
KKNMTXVDOLHCRM-QQRRGNSWSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2OC4OC(C(O)=O)C(C(C4O)O)O)[C@H](OC(=O)C5=CC=CC=C5)[C@]6(O)C[C@@H](C(=C([C@H]1O)C6(C)C)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H44O16

> <Major_Isotope_Mass>
720.2629353279999

> <ALogP>
-1.4712000000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00180

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Deacetylbaccatin III

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <Precursor_InChI>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <Precursor_InChIKey>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
544.2308

$$$$
BTM00181
  CDK     01272321382D

 43 47  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -7.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    1.3090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    1.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905    2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 29 38  1  6  0  0  0 
  3 39  1  1  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  2  0  0  0  0 
 41 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H36O13S/c1-14-17(42-43(36,37)38)12-29(35)24(40-25(34)16-9-7-6-8-10-16)22-27(5,23(33)21(32)20(14)26(29,3)4)18(31)11-19-28(22,13-39-19)41-15(2)30/h6-10,17-19,21-22,24,31-32,35H,11-13H2,1-5H3,(H,36,37,38)/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <InChIKey>
SQNSGUCVYJDFCW-ZHPRIASZSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1O)C5(C)C)C)OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H36O13S

> <Major_Isotope_Mass>
624.187662212

> <ALogP>
0.12469999999999742

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00181

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Deacetylbaccatin III

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <Precursor_InChI>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <Precursor_InChIKey>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
544.2308

$$$$
BTM00182
  CDK     01272321382D

 43 47  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -7.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    6.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    4.9458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    5.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 29 38  1  6  0  0  0 
  3 39  1  1  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  2  0  0  0  0 
 41 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H36O13S/c1-14-17(31)12-29(35)24(40-25(34)16-9-7-6-8-10-16)22-27(5,18(32)11-19-28(22,13-39-19)41-15(2)30)23(33)21(42-43(36,37)38)20(14)26(29,3)4/h6-10,17-19,21-22,24,31-32,35H,11-13H2,1-5H3,(H,36,37,38)/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <InChIKey>
MYPPKYYRXAOFEQ-ZHPRIASZSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1OS(O)(=O)=O)C5(C)C)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H36O13S

> <Major_Isotope_Mass>
624.187662212

> <ALogP>
0.12469999999999742

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00182

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Deacetylbaccatin III

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <Precursor_InChI>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <Precursor_InChIKey>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
544.2308

$$$$
BTM00183
  CDK     01272321382D

 43 47  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697   -4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -7.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    5.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    3.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    4.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 31 34  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 29 38  1  6  0  0  0 
  3 39  1  1  0  0  0 
 40 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  2  0  0  0  0 
 41 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H36O13S/c1-14-17(31)12-29(35)24(40-25(34)16-9-7-6-8-10-16)22-27(5,23(33)21(32)20(14)26(29,3)4)18(42-43(36,37)38)11-19-28(22,13-39-19)41-15(2)30/h6-10,17-19,21-22,24,31-32,35H,11-13H2,1-5H3,(H,36,37,38)/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <InChIKey>
CMXHDKCOXAKVDQ-ZHPRIASZSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2OS(O)(=O)=O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1O)C5(C)C)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H36O13S

> <Major_Isotope_Mass>
624.187662212

> <ALogP>
0.12469999999999742

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00183

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Deacetylbaccatin III

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

> <Precursor_InChI>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <Precursor_InChIKey>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
544.2308

$$$$
BTM00184
  CDK     01272321382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.0773    3.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6811    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6760    3.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9837    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2800    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5818    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9889   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6915   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3889   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9724    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2924    3.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5924    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5924    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    6.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2924    6.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    7.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9724    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6738    6.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8913    3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905    4.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911    1.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25  5  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O11/c1-14-13-16(33-2)21(34-3)22(17(14)15(27)11-9-7-5-4-6-8-10-12-26)35-25-20(30)18(28)19(29)23(36-25)24(31)32/h13,18-20,23,25-26,28-30H,4-12H2,1-3H3,(H,31,32)

> <InChIKey>
LEEKXFSIPJYMGD-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C(OC)C=C1C)CCCCCCCCCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O11

> <Major_Isotope_Mass>
514.241412036

> <ALogP>
-2.103899999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00184

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Hydroxy-1-(2-hydroxy-3,4-dimethoxy-6-methylphenyl)decan-1-one

> <Precursor_SMILES>
COC1=C(OC)C(O)=C(C(=O)CCCCCCCCCO)C(C)=C1

> <Precursor_InChI>
InChI=1S/C19H30O5/c1-14-13-16(23-2)19(24-3)18(22)17(14)15(21)11-9-7-5-4-6-8-10-12-20/h13,20,22H,4-12H2,1-3H3

> <Precursor_InChIKey>
WBYOLDFLFONXGS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
338.2093

$$$$
BTM00185
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5893    1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1874    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8885    0.7525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8528   -0.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9245   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H30O8S/c1-14-13-16(25-2)19(26-3)18(21)17(14)15(20)11-9-7-5-4-6-8-10-12-27-28(22,23)24/h13,21H,4-12H2,1-3H3,(H,22,23,24)

> <InChIKey>
XEWQUHVTCOQLPJ-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(O)C(OC)=C(OC)C=C1C)CCCCCCCCCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H30O8S

> <Major_Isotope_Mass>
418.16613892000004

> <ALogP>
-0.35049999999999976

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00185

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
10-Hydroxy-1-(2-hydroxy-3,4-dimethoxy-6-methylphenyl)decan-1-one

> <Precursor_SMILES>
COC1=C(OC)C(O)=C(C(=O)CCCCCCCCCO)C(C)=C1

> <Precursor_InChI>
InChI=1S/C19H30O5/c1-14-13-16(23-2)19(24-3)18(22)17(14)15(21)11-9-7-5-4-6-8-10-12-20/h13,20,22H,4-12H2,1-3H3

> <Precursor_InChIKey>
WBYOLDFLFONXGS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
338.2093

$$$$
BTM00186
  CDK     01272321382D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.2992    6.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    4.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    4.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    5.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982    4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2947    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    4.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    5.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    7.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    7.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    5.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    4.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    4.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    9.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    9.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    9.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15  3  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H31NO8/c18-10-8-6-4-2-1-3-5-7-9-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h12-15,17,20-22H,1-10,18H2,(H,23,24)

> <InChIKey>
XUCQJUDNDBICGL-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCN

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H31NO8

> <Major_Isotope_Mass>
377.204966952

> <ALogP>
-5.049499999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00186

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
11-Aminoundecanoic acid

> <Precursor_SMILES>
NCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)

> <Precursor_InChIKey>
GUOSQNAUYHMCRU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.1728

$$$$
BTM00187
  CDK     01272321382D

 18 17  0  0  0  0  0  0  0  0999 V2000
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H26N2O3/c14-10-8-6-4-2-1-3-5-7-9-12(16)15-11-13(17)18/h1-11,14H2,(H,15,16)(H,17,18)

> <InChIKey>
VICCSEXLZXFRGC-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCN)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H26N2O3

> <Major_Isotope_Mass>
258.19434269199996

> <ALogP>
-4.083900000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00187

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
11-Aminoundecanoic acid

> <Precursor_SMILES>
NCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)

> <Precursor_InChIKey>
GUOSQNAUYHMCRU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.1728

$$$$
BTM00188
  CDK     01272321382D

 33 33  0  0  1  0  0  0  0  0999 V2000
   14.6017    4.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5965    6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8929    6.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2949    6.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9984    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6968    6.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023    6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    6.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    6.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    6.8370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9919    6.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    8.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    9.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    8.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    9.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    8.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984    9.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    3.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    4.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    3.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    4.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    2.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 15  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H44O9/c1-2-3-4-11-14-17(15-12-9-7-5-6-8-10-13-16-18(25)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h17,19-22,24,27-29H,2-16H2,1H3,(H,25,26)(H,30,31)/t17-,19?,20?,21?,22?,24?/m0/s1

> <InChIKey>
OVWNBXMMTXDOHI-OEZVFISHSA-N

> <SMILES>
O=C(O)CCCCCCCCCC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H44O9

> <Major_Isotope_Mass>
476.298532988

> <ALogP>
-6.341100000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00188

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
12-Hydroxyoctadecanoic acid

> <Precursor_SMILES>
CCCCCCC(O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

> <Precursor_InChIKey>
ULQISTXYYBZJSJ-KRWDZBQOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
300.2664

$$$$
BTM00189
  CDK     01272321382D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -1.6610   10.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    7.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    8.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    7.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400    7.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    8.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6361    7.9861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6413    6.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325    8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2341    7.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5306    8.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8322    8.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1286    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303    8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    8.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   10.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   10.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   10.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513   10.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8625    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    7.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    6.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637   12.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   13.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   13.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H44O9/c1-2-3-4-11-14-17(25)15-12-9-7-5-6-8-10-13-16-18(26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h17,19-22,24-25,27-29H,2-16H2,1H3,(H,30,31)/t17-,19?,20?,21?,22?,24?/m0/s1

> <InChIKey>
YGLMXYVIESEDLJ-OEZVFISHSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCC[C@@H](O)CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H44O9

> <Major_Isotope_Mass>
476.298532988

> <ALogP>
-6.4986000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00189

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
12-Hydroxyoctadecanoic acid

> <Precursor_SMILES>
CCCCCCC(O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

> <Precursor_InChIKey>
ULQISTXYYBZJSJ-KRWDZBQOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
300.2664

$$$$
BTM00190
  CDK     01272321382D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8517    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H36O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)/t17-/m0/s1

> <InChIKey>
IBVIJOXPQPMJMB-KRWDZBQOSA-N

> <SMILES>
O=C(O)CCCCCCCCCC[C@@H](OS(O)(=O)=O)CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H36O6S

> <Major_Isotope_Mass>
380.22325987199997

> <ALogP>
-4.745200000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00190

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
12-Hydroxyoctadecanoic acid

> <Precursor_SMILES>
CCCCCCC(O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

> <Precursor_InChIKey>
ULQISTXYYBZJSJ-KRWDZBQOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
300.2664

$$$$
BTM00191
  CDK     01272321382D

 25 24  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H39NO4/c1-2-3-4-11-14-18(22)15-12-9-7-5-6-8-10-13-16-19(23)21-17-20(24)25/h18,22H,2-17H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1

> <InChIKey>
NXFJXMLCXYEGNJ-SFHVURJKSA-N

> <SMILES>
O=C(CCCCCCCCCC[C@@H](O)CCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H39NO4

> <Major_Isotope_Mass>
357.28790872800005

> <ALogP>
-5.533000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00191

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
12-Hydroxyoctadecanoic acid

> <Precursor_SMILES>
CCCCCCC(O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

> <Precursor_InChIKey>
ULQISTXYYBZJSJ-KRWDZBQOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
300.2664

$$$$
BTM00192
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.3317   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    8.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    7.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    7.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    8.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    8.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0657    8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6638    8.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9654    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2618    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5634    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8599    8.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1615    7.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4579    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1667    6.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    8.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   10.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   10.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250   10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8220   10.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332    8.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    7.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    7.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159    6.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   12.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333   13.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   13.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H44O8/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h17,19-22,24,26-28H,3-16H2,1-2H3,(H,29,30)

> <InChIKey>
ILFVSJOUTZSULI-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H44O8

> <Major_Isotope_Mass>
460.303618368

> <ALogP>
-4.634699999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00192

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
16-Methylheptadecanoic acid

> <Precursor_SMILES>
CC(C)CCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

> <Precursor_InChIKey>
XDOFQFKRPWOURC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.2715

$$$$
BTM00193
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H39NO3/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(22)21-17-20(23)24/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24)

> <InChIKey>
VTZPZBDHXNVTNH-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCCC(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H39NO3

> <Major_Isotope_Mass>
341.292994108

> <ALogP>
-3.669099999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00193

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
16-Methylheptadecanoic acid

> <Precursor_SMILES>
CC(C)CCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

> <Precursor_InChIKey>
XDOFQFKRPWOURC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.2715

$$$$
BTM00194
  CDK     01272321382D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5034   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7979    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29  1  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MUOHJTRCBBDUOW-ISHLPFNRSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)C=C1)C5OC(C(C(C5O)O)O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.43339999999999645

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00194

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00195
  CDK     01272321382D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MTKNDAQYHASLID-ISHLPFNRSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.2758999999999965

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00195

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00195
  CDK     01272321382D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    5.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    2.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
MTKNDAQYHASLID-ISHLPFNRSA-N

> <SMILES>
OC1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)(C)CC3)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32O8

> <Major_Isotope_Mass>
448.209717984

> <ALogP>
-0.2758999999999965

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00195

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0164

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00196
  CDK     01272321382D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8724   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 16  1  1  0  0  0 
  7 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

> <InChIKey>
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N

> <SMILES>
O(C1=CC2=C([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O5S

> <Major_Isotope_Mass>
352.13444486799995

> <ALogP>
0.9759999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00196

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
17beta-Estradiol

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
272.1776

$$$$
BTM00197
  CDK     01272321382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6492    3.3688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    7.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    5.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    5.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    3.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 10  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11N3O6/c12-3-4(13)6(8(15)16)17-7(5(3)14)11-2-9-1-10-11/h1-7,12-14H,(H,15,16)

> <InChIKey>
WPCXJJWPKYQEHZ-UHFFFAOYSA-N

> <SMILES>
N=1N(C=NC1)C2C(C(O)C(C(O2)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11N3O6

> <Major_Isotope_Mass>
245.06478507199998

> <ALogP>
-2.2573000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00197

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-1,2,4-Triazole

> <Precursor_SMILES>
N1C=NC=N1

> <Precursor_InChI>
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

> <Precursor_InChIKey>
NSPMIYGKQJPBQR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
69.03269

$$$$
BTM00198
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242    0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4223    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4167    3.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8234    1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157   -1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8343   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8447   -2.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1315   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   -1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H26O9/c1-8-5-10-6-11(7-21)14(22)13(10)9(2)12(8)3-4-28-20-17(25)15(23)16(24)18(29-20)19(26)27/h5,11,15-18,20-21,23-25H,3-4,6-7H2,1-2H3,(H,26,27)/t11-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
FYTTWUCARSZBBO-TVOIHRKJSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@H]1CO)CCOC3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H26O9

> <Major_Isotope_Mass>
410.157682412

> <ALogP>
0.11080000000000106

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00198

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-, (S)-

> <Precursor_SMILES>
CC1=C(CCO)C(C)=C2C(=O)[C@H](CO)CC2=C1

> <Precursor_InChI>
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1

> <Precursor_InChIKey>
LGXRGPOUGZXSEB-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.1255

$$$$
BTM00199
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8597   -3.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051   -5.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   -2.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -2.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    1.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814    1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3639   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -1.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H26O9/c1-8-5-10-6-11(14(22)13(10)9(2)12(8)3-4-21)7-28-20-17(25)15(23)16(24)18(29-20)19(26)27/h5,11,15-18,20-21,23-25H,3-4,6-7H2,1-2H3,(H,26,27)/t11-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
NUFYSNIDXKCNSH-TVOIHRKJSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@H]1COC3OC(C(O)=O)C(C(C3O)O)O)CCO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H26O9

> <Major_Isotope_Mass>
410.157682412

> <ALogP>
0.11080000000000106

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00199

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-, (S)-

> <Precursor_SMILES>
CC1=C(CCO)C(C)=C2C(=O)[C@H](CO)CC2=C1

> <Precursor_InChI>
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1

> <Precursor_InChIKey>
LGXRGPOUGZXSEB-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.1255

$$$$
BTM00200
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062    0.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4705   -0.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O6S/c1-8-5-10-6-11(7-15)14(16)13(10)9(2)12(8)3-4-20-21(17,18)19/h5,11,15H,3-4,6-7H2,1-2H3,(H,17,18,19)/t11-/m0/s1

> <InChIKey>
OKLXGWUTSQHFLK-NSHDSACASA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@H]1CO)CCOS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O6S

> <Major_Isotope_Mass>
314.082409296

> <ALogP>
1.7066999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00200

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-, (S)-

> <Precursor_SMILES>
CC1=C(CCO)C(C)=C2C(=O)[C@H](CO)CC2=C1

> <Precursor_InChI>
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1

> <Precursor_InChIKey>
LGXRGPOUGZXSEB-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.1255

$$$$
BTM00201
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7595   -0.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    0.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O6S/c1-8-5-10-6-11(7-20-21(17,18)19)14(16)13(10)9(2)12(8)3-4-15/h5,11,15H,3-4,6-7H2,1-2H3,(H,17,18,19)/t11-/m0/s1

> <InChIKey>
PXELDUBIUJRAPA-NSHDSACASA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@H]1COS(O)(=O)=O)CCO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O6S

> <Major_Isotope_Mass>
314.082409296

> <ALogP>
1.7066999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00201

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-, (S)-

> <Precursor_SMILES>
CC1=C(CCO)C(C)=C2C(=O)[C@H](CO)CC2=C1

> <Precursor_InChI>
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1

> <Precursor_InChIKey>
LGXRGPOUGZXSEB-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.1255

$$$$
BTM00202
  CDK     01272321382D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.1118   -8.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -9.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -8.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -8.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -7.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -5.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -3.1123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -4.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -1.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -5.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -7.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -4.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -4.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -5.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -5.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -3.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890   -3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890   -3.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -5.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    0.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7 17  1  0  0  0  0 
  6 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O12S2/c19-7-1-3-9(11(5-7)33(26,27)28)10-4-2-8(6-12(10)34(29,30)31)20-17-15(23)13(21)14(22)16(32-17)18(24)25/h1-6,13-17,20-23H,19H2,(H,24,25)(H,26,27,28)(H,29,30,31)

> <InChIKey>
HWSSEPNGABZQCA-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(C2=C(S(=O)(=O)O)C=C(N)C=C2)C=CC(=C1)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O12S2

> <Major_Isotope_Mass>
520.04576608

> <ALogP>
-0.7361000000000013

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00202

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-Benzidinedisulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(C=C1)C1=C(C=C(N)C=C1)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)

> <Precursor_InChIKey>
MBJAPGAZEWPEFB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
344.0136

$$$$
BTM00203
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.2604    4.3826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    2.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    4.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604    5.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -0.8689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -2.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1585   -0.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8589    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7 17  1  0  0  0  0 
  6 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O7S2/c1-8(17)16-10-3-5-12(14(7-10)25(21,22)23)11-4-2-9(15)6-13(11)24(18,19)20/h2-7H,15H2,1H3,(H,16,17)(H,18,19,20)(H,21,22,23)

> <InChIKey>
WQKMYWBJIZFGIV-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O7S2

> <Major_Isotope_Mass>
386.024242788

> <ALogP>
0.7323999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00203

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-Benzidinedisulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(C=C1)C1=C(C=C(N)C=C1)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)

> <Precursor_InChIKey>
MBJAPGAZEWPEFB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
344.0136

$$$$
BTM00203
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.2604    4.3826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    2.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    4.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604    5.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -0.8689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -2.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1585   -0.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8589    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7 17  1  0  0  0  0 
  6 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O7S2/c1-8(17)16-10-3-5-12(14(7-10)25(21,22)23)11-4-2-9(15)6-13(11)24(18,19)20/h2-7H,15H2,1H3,(H,16,17)(H,18,19,20)(H,21,22,23)

> <InChIKey>
WQKMYWBJIZFGIV-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O7S2

> <Major_Isotope_Mass>
386.024242788

> <ALogP>
0.7323999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00203

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-Benzidinedisulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(C=C1)C1=C(C=C(N)C=C1)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)

> <Precursor_InChIKey>
MBJAPGAZEWPEFB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
344.0136

$$$$
BTM00204
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H25NO8/c1-10-2-4-11(5-3-10)18(6-8-19)7-9-25-17-14(22)12(20)13(21)15(26-17)16(23)24/h2-5,12-15,17,19-22H,6-9H2,1H3,(H,23,24)

> <InChIKey>
JUVYMKMALRSNTM-UHFFFAOYSA-N

> <SMILES>
O(CCN(C1=CC=C(C)C=C1)CCO)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H25NO8

> <Major_Isotope_Mass>
371.15801676

> <ALogP>
-0.11769999999999962

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00204

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-[(4-Methylphenyl)imino]diethanol

> <Precursor_SMILES>
CC1=CC=C(C=C1)N(CCO)CCO

> <Precursor_InChI>
InChI=1S/C11H17NO2/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3

> <Precursor_InChIKey>
JUVSRZCUMWZBFK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.1259

$$$$
BTM00205
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.4962   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591   -2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17NO5S/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-17-18(14,15)16/h2-5,13H,6-9H2,1H3,(H,14,15,16)

> <InChIKey>
GAJMPBJFLCHNIY-UHFFFAOYSA-N

> <SMILES>
O(CCN(C1=CC=C(C)C=C1)CCO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17NO5S

> <Major_Isotope_Mass>
275.08274364400006

> <ALogP>
1.4782

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00205

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-[(4-Methylphenyl)imino]diethanol

> <Precursor_SMILES>
CC1=CC=C(C=C1)N(CCO)CCO

> <Precursor_InChI>
InChI=1S/C11H17NO2/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3

> <Precursor_InChIKey>
JUVSRZCUMWZBFK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.1259

$$$$
BTM00206
  CDK     01272321382D

 38 39  0  0  0  0  0  0  0  0999 V2000
  -20.6664   10.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9156    9.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6165    8.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3175    9.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0185    8.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7194    9.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4734    8.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1635    9.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1820   10.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8829   11.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5839   10.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849   11.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858   10.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868    8.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    9.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4280   11.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7379   10.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4164    9.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   11.4028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   10.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   11.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   10.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   11.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   12.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   10.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   11.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   10.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    9.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   11.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   12.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   10.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   12.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   13.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   13.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   12.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858   13.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858   15.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849   12.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
  1 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H41N3O10S/c25-19(24(33)34)5-6-21(29)27-20(23(32)26-7-22(30)31)14-38-18(8-28)13-36-10-16-3-1-15(2-4-16)9-35-11-17-12-37-17/h15-20,28H,1-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
BQILPHPWBAXYHQ-UHFFFAOYSA-N

> <SMILES>
O1C(COCC2CCC(COCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)CC2)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H41N3O10S

> <Major_Isotope_Mass>
563.251265512

> <ALogP>
-3.2097000000000007

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00206

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-[Cyclohexane-1,4-diylbis(methanediyloxymethanediyl)]dioxirane

> <Precursor_SMILES>
C(OCC1CCC(COCC2CO2)CC1)C1CO1

> <Precursor_InChI>
InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2

> <Precursor_InChIKey>
VQMQXWYQIIUJIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.1674

$$$$
BTM00207
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19N3O9/c16-8(15-5-10(19)20)3-6(11(21)22)13-1-2-14-7(12(23)24)4-9(17)18/h6-7,13-14H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

> <InChIKey>
MDSLUSIIYFSHAY-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(NCCNC(C(=O)O)CC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19N3O9

> <Major_Isotope_Mass>
349.11212918800004

> <ALogP>
-2.8579999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00207

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-[Ethane-1,2-diylbis(azanediyl)]dibutanedioic acid

> <Precursor_SMILES>
OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <Precursor_InChIKey>
VKZRWSNIWNFCIQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.0906

$$$$
BTM00208
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   11.6913    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19N3O9/c16-8(17)3-6(11(22)15-5-10(20)21)13-1-2-14-7(12(23)24)4-9(18)19/h6-7,13-14H,1-5H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
PTOBSXBHPZBLHK-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(NCCNC(C(=O)NCC(O)=O)CC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19N3O9

> <Major_Isotope_Mass>
349.112129188

> <ALogP>
-2.8579999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00208

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2'-[Ethane-1,2-diylbis(azanediyl)]dibutanedioic acid

> <Precursor_SMILES>
OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <Precursor_InChIKey>
VKZRWSNIWNFCIQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.0906

$$$$
BTM00209
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4266   -2.7300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11F3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)

> <InChIKey>
REAOGAPPTXDSLR-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11F3O7

> <Major_Isotope_Mass>
276.04568735199996

> <ALogP>
-0.9952999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00209

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2,2-Trifluoroethanol

> <Precursor_SMILES>
OCC(F)(F)F

> <Precursor_InChI>
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2

> <Precursor_InChIKey>
RHQDFWAXVIIEBN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
100.0135

$$$$
BTM00210
  CDK     01272321382D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C2H3F3O4S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H,6,7,8)

> <InChIKey>
MVPGMOABOAWGHM-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C2H3F3O4S

> <Major_Isotope_Mass>
179.970414236

> <ALogP>
0.6006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00210

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2,2-Trifluoroethanol

> <Precursor_SMILES>
OCC(F)(F)F

> <Precursor_InChI>
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2

> <Precursor_InChIKey>
RHQDFWAXVIIEBN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
100.0135

$$$$
BTM00211
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.3748   -4.0111    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -2.3410    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  3  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13  8  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10Br2N2O7/c10-9(11,1-12)8(19)13-6-4(16)2(14)3(15)5(20-6)7(17)18/h2-6,14-16H,(H,13,19)(H,17,18)

> <InChIKey>
CVRQYWULMVRYJE-UHFFFAOYSA-N

> <SMILES>
BrC(Br)(C#N)C(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10Br2N2O7

> <Major_Isotope_Mass>
415.88547486

> <ALogP>
-1.0405999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00211

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2-Dibromo-3-nitrilopropionamide

> <Precursor_SMILES>
NC(=O)C(Br)(Br)C#N

> <Precursor_InChI>
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)

> <Precursor_InChIKey>
UUIVKBHZENILKB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.8533

$$$$
BTM00212
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.3748   -4.0111    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -2.3410    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -6.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14  9  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12Br2N2O8/c10-9(11,7(12)19)8(20)13-5-3(16)1(14)2(15)4(21-5)6(17)18/h1-5,14-16H,(H2,12,19)(H,13,20)(H,17,18)

> <InChIKey>
FYABQEWIUHTMSK-UHFFFAOYSA-N

> <SMILES>
BrC(Br)(C(=O)N)C(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12Br2N2O8

> <Major_Isotope_Mass>
433.89603954399996

> <ALogP>
-1.7101

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00212

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2-Dibromopropanediamide

> <Precursor_SMILES>
NC(=O)C(Br)(Br)C(N)=O

> <Precursor_InChI>
InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)

> <Precursor_InChIKey>
SWHQVMGRXIYDSF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.8639

$$$$
BTM00213
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.1405    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O8/c1-11(2,3-12)4-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,12-15H,3-4H2,1-2H3,(H,16,17)

> <InChIKey>
QSYAXKABDUMFFP-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O8

> <Major_Isotope_Mass>
280.1158176

> <ALogP>
-1.6278999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00213

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2-Dimethylpropane-1,3-diol

> <Precursor_SMILES>
CC(C)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3

> <Precursor_InChIKey>
SLCVBVWXLSEKPL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0837

$$$$
BTM00214
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O5S/c1-5(2,3-6)4-10-11(7,8)9/h6H,3-4H2,1-2H3,(H,7,8,9)

> <InChIKey>
CSOANPKUDXNOJB-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O5S

> <Major_Isotope_Mass>
184.040544484

> <ALogP>
-0.032000000000000306

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00214

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2-Dimethylpropane-1,3-diol

> <Precursor_SMILES>
CC(C)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3

> <Precursor_InChIKey>
SLCVBVWXLSEKPL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0837

$$$$
BTM00215
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.1663   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  8  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O8/c1-11(2,3)10(17)19-9-6(14)4(12)5(13)7(18-9)8(15)16/h4-7,9,12-14H,1-3H3,(H,15,16)

> <InChIKey>
NPMARHNPZGTDLJ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O8

> <Major_Isotope_Mass>
278.10016753599996

> <ALogP>
-0.4858000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00215

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2-Dimethylpropanoic acid

> <Precursor_SMILES>
CC(C)(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

> <Precursor_InChIKey>
IUGYQRQAERSCNH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM00216
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H13NO3/c1-7(2,3)6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)

> <InChIKey>
RTRUEBYROMJFNU-UHFFFAOYSA-N

> <SMILES>
O=C(C(C)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H13NO3

> <Major_Isotope_Mass>
159.08954327599997

> <ALogP>
0.4797999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00216

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2-Dimethylpropanoic acid

> <Precursor_SMILES>
CC(C)(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

> <Precursor_InChIKey>
IUGYQRQAERSCNH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM00217
  CDK     01272321382D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25N3O7S/c1-15(2,3)14(25)26-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h8-9H,4-7,16H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
OLWAQRRFGHFLGV-UHFFFAOYSA-N

> <SMILES>
C(=O)(C(C)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25N3O7S

> <Major_Isotope_Mass>
391.14132114

> <ALogP>
-1.2334000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00217

> <Reaction>
GSH-conjugation of acyl chloride

> <Reaction_ID>
BTMR0226

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,2-Dimethylpropanoyl chloride

> <Precursor_SMILES>
CC(C)(C)C(Cl)=O

> <Precursor_InChI>
InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3

> <Precursor_InChIKey>
JVSFQJZRHXAUGT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0341

$$$$
BTM00218
  CDK     01272321382D

 26 25  0  0  0  0  0  0  0  0999 V2000
   15.5885   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H21Cl2N3O6S/c1-7(16)10(4-15)26-6-9(13(23)18-5-12(21)22)19-11(20)3-2-8(17)14(24)25/h8-10H,1-6,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
OERCWGHRAIYAPI-UHFFFAOYSA-N

> <SMILES>
ClC(=C)C(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H21Cl2N3O6S

> <Major_Isotope_Mass>
429.052811752

> <ALogP>
-0.8843999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00218

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3,4-Trichloro-1-butene

> <Precursor_SMILES>
ClCC(Cl)C(Cl)=C

> <Precursor_InChI>
InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2/t4-/m0/s1

> <Precursor_InChIKey>
WZUZDBPJFHQVJC-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
157.9456

$$$$
BTM00219
  CDK     01272321382D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H21Cl2N3O6S/c1-7(15)8(16)5-26-6-10(13(23)18-4-12(21)22)19-11(20)3-2-9(17)14(24)25/h8-10H,1-6,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t8-,9?,10?/m0/s1

> <InChIKey>
GADYTSACJJVQGS-IDKOKCKLSA-N

> <SMILES>
ClC(=C)[C@@H](Cl)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H21Cl2N3O6S

> <Major_Isotope_Mass>
429.052811752

> <ALogP>
-0.8843999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00219

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3,4-Trichloro-1-butene

> <Precursor_SMILES>
ClCC(Cl)C(Cl)=C

> <Precursor_InChI>
InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2/t4-/m0/s1

> <Precursor_InChIKey>
WZUZDBPJFHQVJC-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
157.9456

$$$$
BTM00220
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.3245   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -0.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -3.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -4.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18N2O6/c1-5-3-2-4-6(14)7(5)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

> <InChIKey>
YOWQRDUCUXJVER-UHFFFAOYSA-N

> <SMILES>
N(C1=C(N)C=CC=C1C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18N2O6

> <Major_Isotope_Mass>
298.116486296

> <ALogP>
-0.42009999999999964

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00220

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Diaminotoluene

> <Precursor_SMILES>
CC1=C(N)C(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
AXNUJYHFQHQZBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00221
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.2981   -0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -3.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18N2O6/c1-5-3-2-4-6(7(5)14)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

> <InChIKey>
IVLJCIVDACWZFY-UHFFFAOYSA-N

> <SMILES>
NC1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18N2O6

> <Major_Isotope_Mass>
298.11648629599995

> <ALogP>
-0.42009999999999964

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00221

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Diaminotoluene

> <Precursor_SMILES>
CC1=C(N)C(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
AXNUJYHFQHQZBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00222
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.2981   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-4-3-5-8(10)9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
CDQDPNFLCSCJCH-UHFFFAOYSA-N

> <SMILES>
N(C1=C(N)C=CC=C1C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00222

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Diaminotoluene

> <Precursor_SMILES>
CC1=C(N)C(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
AXNUJYHFQHQZBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00223
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.6242    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    2.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-4-3-5-8(9(6)10)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
LQAAALNVGAFVJD-UHFFFAOYSA-N

> <SMILES>
NC1=C(NC(=O)C)C=CC=C1C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00223

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Diaminotoluene

> <Precursor_SMILES>
CC1=C(N)C(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
AXNUJYHFQHQZBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00222
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.2981   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-4-3-5-8(10)9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
CDQDPNFLCSCJCH-UHFFFAOYSA-N

> <SMILES>
N(C1=C(N)C=CC=C1C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00222

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Diaminotoluene

> <Precursor_SMILES>
CC1=C(N)C(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
AXNUJYHFQHQZBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00223
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.6242    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    2.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-4-3-5-8(9(6)10)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
LQAAALNVGAFVJD-UHFFFAOYSA-N

> <SMILES>
NC1=C(NC(=O)C)C=CC=C1C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00223

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Diaminotoluene

> <Precursor_SMILES>
CC1=C(N)C(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
AXNUJYHFQHQZBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00224
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -1.3255    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.9322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0188    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    2.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    5.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    6.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    5.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C12H23NO8/c1-13(2,3)4-6(5-14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h6-10,12,14-17H,4-5H2,1-3H3/p+1/t6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
GAZLEPPCHJFFOO-XCVONDBYSA-O

> <SMILES>
O([C@H](CO)C[N+](C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24NO8

> <Major_Isotope_Mass>
310.150191728

> <ALogP>
-3.729499999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00224

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)CO

> <Precursor_InChI>
InChI=1S/C6H16NO2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3/q+1/t6-/m0/s1

> <Precursor_InChIKey>
SVMYVYPFRUNJLY-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.1181

$$$$
BTM00225
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -2.4421    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C12H23NO8/c1-13(2,3)4-6(14)5-20-12-9(17)7(15)8(16)10(21-12)11(18)19/h6-10,12,14-17H,4-5H2,1-3H3/p+1/t6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
YRJGWLGQLCASEU-XCVONDBYSA-O

> <SMILES>
O[C@H](COC1OC(C(O)=O)C(C(C1O)O)O)C[N+](C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24NO8

> <Major_Isotope_Mass>
310.150191728

> <ALogP>
-3.729499999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00225

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)CO

> <Precursor_InChI>
InChI=1S/C6H16NO2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3/q+1/t6-/m0/s1

> <Precursor_InChIKey>
SVMYVYPFRUNJLY-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.1181

$$$$
BTM00226
  CDK     01272321382D

 13 12  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  4  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C6H15NO5S/c1-7(2,3)4-6(8)5-12-13(9,10)11/h6,8H,4-5H2,1-3H3/p+1/t6-/m0/s1

> <InChIKey>
UCNVVAXDFGHNQP-LURJTMIESA-O

> <SMILES>
O[C@H](COS(O)(=O)=O)C[N+](C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H16NO5S

> <Major_Isotope_Mass>
214.07491861199998

> <ALogP>
-2.1336

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00226

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)CO

> <Precursor_InChI>
InChI=1S/C6H16NO2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3/q+1/t6-/m0/s1

> <Precursor_InChIKey>
SVMYVYPFRUNJLY-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.1181

$$$$
BTM00227
  CDK     01272321382D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C6H15NO5S/c1-7(2,3)4-6(5-8)12-13(9,10)11/h6,8H,4-5H2,1-3H3/p+1/t6-/m0/s1

> <InChIKey>
SHBYXQMNYBPKMK-LURJTMIESA-O

> <SMILES>
O([C@H](CO)C[N+](C)(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H16NO5S

> <Major_Isotope_Mass>
214.07491861199998

> <ALogP>
-2.1336

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00227

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)CO

> <Precursor_InChI>
InChI=1S/C6H16NO2/c1-7(2,3)4-6(9)5-8/h6,8-9H,4-5H2,1-3H3/q+1/t6-/m0/s1

> <Precursor_InChIKey>
SVMYVYPFRUNJLY-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.1181

$$$$
BTM00228
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.5134    2.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    3.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    3.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O12/c11-1-2(12)5(8(17)18)21-10(3(1)13)22-6(9(19)20)4(14)7(15)16/h1-6,10-14H,(H,15,16)(H,17,18)(H,19,20)

> <InChIKey>
ZNTQYJCHCKXGEK-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O12

> <Major_Isotope_Mass>
326.048525888

> <ALogP>
-3.3591000000000006

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00228

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxybutanedioic acid

> <Precursor_SMILES>
OC(C(O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0164

$$$$
BTM00229
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O12/c11-1-2(12)6(8(18)19)21-10(5(1)15)22-9(20)4(14)3(13)7(16)17/h1-6,10-15H,(H,16,17)(H,18,19)

> <InChIKey>
TXSBIBGWBXPCBZ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O12

> <Major_Isotope_Mass>
326.048525888

> <ALogP>
-3.516600000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00229

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxybutanedioic acid

> <Precursor_SMILES>
OC(C(O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0164

$$$$
BTM00230
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H6O9S/c5-1(3(6)7)2(4(8)9)13-14(10,11)12/h1-2,5H,(H,6,7)(H,8,9)(H,10,11,12)

> <InChIKey>
BFZVSMCNHTWZLJ-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(OS(O)(=O)=O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H6O9S

> <Major_Isotope_Mass>
229.973252772

> <ALogP>
-1.7632

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00230

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxybutanedioic acid

> <Precursor_SMILES>
OC(C(O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0164

$$$$
BTM00231
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H9NO7/c8-2(9)1-7-5(12)3(10)4(11)6(13)14/h3-4,10-11H,1H2,(H,7,12)(H,8,9)(H,13,14)

> <InChIKey>
QRNQBFMNUDLJRW-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)C(O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H9NO7

> <Major_Isotope_Mass>
207.037901628

> <ALogP>
-2.5509999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00231

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dihydroxybutanedioic acid

> <Precursor_SMILES>
OC(C(O)C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

> <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0164

$$$$
BTM00232
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.3122    4.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O7/c1-6-4-3-5-8(7(6)2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-5,9-12,14-17H,1-2H3,(H,18,19)

> <InChIKey>
VSWQCHSTKUUEID-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C(=CC=C1)C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O7

> <Major_Isotope_Mass>
298.105252916

> <ALogP>
0.8602000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00232

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dimethylphenol

> <Precursor_SMILES>
CC1=C(C)C(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

> <Precursor_InChIKey>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00232
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.3122    4.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O7/c1-6-4-3-5-8(7(6)2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-5,9-12,14-17H,1-2H3,(H,18,19)

> <InChIKey>
VSWQCHSTKUUEID-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C(=CC=C1)C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O7

> <Major_Isotope_Mass>
298.105252916

> <ALogP>
0.8602000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00232

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dimethylphenol

> <Precursor_SMILES>
CC1=C(C)C(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

> <Precursor_InChIKey>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00233
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.2614    0.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    1.6556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    2.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O4S/c1-6-4-3-5-8(7(6)2)12-13(9,10)11/h3-5H,1-2H3,(H,9,10,11)

> <InChIKey>
HRRKAWMDGPWROH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O4S

> <Major_Isotope_Mass>
202.0299798

> <ALogP>
2.269599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00233

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Dimethylphenol

> <Precursor_SMILES>
CC1=C(C)C(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

> <Precursor_InChIKey>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00234
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.2134    2.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7867   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0918    0.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3846   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7346    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0046   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0046   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3074   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6027   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9054   -2.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2007   -1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7346   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3846   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.0322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    2.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -2.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -2.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691   -2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -3.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7743   -1.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H33N3O9S/c1-33-9-8-14-2-4-15(5-3-14)34-12-16(11-26)35-13-18(21(30)24-10-20(28)29)25-19(27)7-6-17(23)22(31)32/h2-5,16-18,26H,6-13,23H2,1H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

> <InChIKey>
GYHVDASAWFPTFG-UHFFFAOYSA-N

> <SMILES>
OCC(COC1=CC=C(CCOC)C=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H33N3O9S

> <Major_Isotope_Mass>
515.193750636

> <ALogP>
-1.2552999999999992

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00234

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,3-Epoxypropyl 4-(2-methoxyethyl)phenyl ether

> <Precursor_SMILES>
COCCC1=CC=C(OCC2CO2)C=C1

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3/t12-/m0/s1

> <Precursor_InChIKey>
UEOWFGJMGUIGHC-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM00235
  CDK     01272321382D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -0.8326   -7.0224    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -2.5199    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -2.5210    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -9.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641  -10.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -9.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341  -10.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638  -11.5241    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961   -9.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980  -10.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -9.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998  -12.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0947   -9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882   -8.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881   -7.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    3.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    1.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849   -0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 21 29  1  0  0  0  0 
 30  9  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H16I4O11/c27-11-5-9-13(7-3-1-2-4-8(7)24(35)36)10-6-12(28)22(15(30)21(10)39-20(9)14(29)16(11)31)40-26-19(34)17(32)18(33)23(41-26)25(37)38/h1-6,17-19,23,26,32-34H,(H,35,36)(H,37,38)

> <InChIKey>
RPMHXJYFNMPNAR-UHFFFAOYSA-N

> <SMILES>
IC1=C2OC3=C(I)C(OC4OC(C(O)C(O)C4O)C(O)=O)=C(I)C=C3C(=C2C=C(C1=O)I)C5=C(C(=O)O)C=CC=C5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H16I4O11

> <Major_Isotope_Mass>
1011.687153332

> <ALogP>
5.195

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00235

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5,7-Tetraiodofluorescein

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12

> <Precursor_InChI>
InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <Precursor_InChIKey>
LAINPTZBIXYTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
835.6550

$$$$
BTM00236
  CDK     01272321382D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -2.6000   -3.9600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.9600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    0.5402    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.5402    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    7.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    8.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    9.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718    7.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    8.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844    5.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    8.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    9.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    7.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 21 29  1  0  0  0  0 
 25 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H16I4O11/c27-11-5-9-13(10-6-12(28)17(32)15(30)22(10)39-21(9)14(29)16(11)31)7-3-1-2-4-8(7)25(38)41-26-20(35)18(33)19(34)23(40-26)24(36)37/h1-6,18-20,23,26,31,33-35H,(H,36,37)

> <InChIKey>
KWYWOWHOZSQTPA-UHFFFAOYSA-N

> <SMILES>
IC1=C2OC3=C(I)C(O)=C(I)C=C3C(=C2C=C(C1=O)I)C4=C(C(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H16I4O11

> <Major_Isotope_Mass>
1011.687153332

> <ALogP>
5.195

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00236

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5,7-Tetraiodofluorescein

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12

> <Precursor_InChI>
InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <Precursor_InChIKey>
LAINPTZBIXYTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
835.6550

$$$$
BTM00237
  CDK     01272321382D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.6000   -3.9600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.9600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    0.5402    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.5402    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902    7.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926    5.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H11I4NO6/c23-12-5-10-15(8-3-1-2-4-9(8)22(32)27-7-14(28)29)11-6-13(24)19(31)17(26)21(11)33-20(10)16(25)18(12)30/h1-6,30H,7H2,(H,27,32)(H,28,29)

> <InChIKey>
PFPCOMFXQWIWKI-UHFFFAOYSA-N

> <SMILES>
IC1=C2OC3=C(I)C(O)=C(I)C=C3C(=C2C=C(C1=O)I)C4=C(C(=O)NCC(O)=O)C=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H11I4NO6

> <Major_Isotope_Mass>
892.6765290719999

> <ALogP>
6.1606

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00237

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5,7-Tetraiodofluorescein

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12

> <Precursor_InChI>
InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <Precursor_InChIKey>
LAINPTZBIXYTIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
835.6550

$$$$
BTM00238
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.1719   -3.1878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -4.6876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -2.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -3.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -5.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -5.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12Cl3NO6/c13-3-1-5(15)6(2-4(3)14)16-11-9(19)7(17)8(18)10(22-11)12(20)21/h1-2,7-11,16-19H,(H,20,21)

> <InChIKey>
ATCNOLJEDHLFLV-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)Cl

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12Cl3NO6

> <Major_Isotope_Mass>
370.973020144

> <ALogP>
1.9609

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00238

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5-Trichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

> <Precursor_InChIKey>
GUMCAKKKNKYFEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.9409

$$$$
BTM00239
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.5472    2.6256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.6250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -2.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H6Cl3NO/c1-4(13)12-8-3-6(10)5(9)2-7(8)11/h2-3H,1H3,(H,12,13)

> <InChIKey>
VUSLTUGEJURGLB-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C=C(NC(=O)C)C(=C1)Cl

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H6Cl3NO

> <Major_Isotope_Mass>
236.951496852

> <ALogP>
3.4294

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00239

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5-Trichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

> <Precursor_InChIKey>
GUMCAKKKNKYFEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.9409

$$$$
BTM00239
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.5472    2.6256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.6250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -2.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H6Cl3NO/c1-4(13)12-8-3-6(10)5(9)2-7(8)11/h2-3H,1H3,(H,12,13)

> <InChIKey>
VUSLTUGEJURGLB-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C=C(NC(=O)C)C(=C1)Cl

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H6Cl3NO

> <Major_Isotope_Mass>
236.951496852

> <ALogP>
3.4294

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00239

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5-Trichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

> <Precursor_InChIKey>
GUMCAKKKNKYFEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.9409

$$$$
BTM00240
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.7428   -4.1247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4436   -4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431   -6.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -7.1254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1436   -7.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   -6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -7.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -4.1254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -4.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -6.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453   -4.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20Cl2N4O6S/c17-7-3-10(20)12(4-8(7)18)29-6-11(15(26)21-5-14(24)25)22-13(23)2-1-9(19)16(27)28/h3-4,9,11H,1-2,5-6,19-20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
XDQANTCHLLUCNA-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20Cl2N4O6S

> <Major_Isotope_Mass>
466.04806071999997

> <ALogP>
-0.022800000000000598

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00240

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5-Trichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

> <Precursor_InChIKey>
GUMCAKKKNKYFEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.9409

$$$$
BTM00241
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5454    7.1260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7428    4.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431    6.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436    7.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7422    7.1254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    4.1254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    4.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    6.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    4.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20Cl2N4O6S/c17-7-3-8(18)12(4-10(7)20)29-6-11(15(26)21-5-14(24)25)22-13(23)2-1-9(19)16(27)28/h3-4,9,11H,1-2,5-6,19-20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
CQXCZPRAKDKZEH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20Cl2N4O6S

> <Major_Isotope_Mass>
466.04806071999997

> <ALogP>
-0.15020000000000033

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00241

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5-Trichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

> <Precursor_InChIKey>
GUMCAKKKNKYFEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.9409

$$$$
BTM00242
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20Cl2N4O6S/c17-7-4-12(8(18)3-10(7)20)29-6-11(15(26)21-5-14(24)25)22-13(23)2-1-9(19)16(27)28/h3-4,9,11H,1-2,5-6,19-20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
FPIFBKQKOVNHPO-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20Cl2N4O6S

> <Major_Isotope_Mass>
466.04806071999997

> <ALogP>
-0.15020000000000033

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00242

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5-Trichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

> <Precursor_InChIKey>
GUMCAKKKNKYFEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.9409

$$$$
BTM00241
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5454    7.1260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1446    4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7428    4.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431    6.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436    7.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7422    7.1254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    4.1254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    4.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    6.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    4.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20Cl2N4O6S/c17-7-3-8(18)12(4-10(7)20)29-6-11(15(26)21-5-14(24)25)22-13(23)2-1-9(19)16(27)28/h3-4,9,11H,1-2,5-6,19-20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
CQXCZPRAKDKZEH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20Cl2N4O6S

> <Major_Isotope_Mass>
466.04806071999997

> <ALogP>
-0.15020000000000033

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00241

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0234

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,5-Trichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

> <Precursor_InChIKey>
GUMCAKKKNKYFEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.9409

$$$$
BTM00243
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.9081    1.7612    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    1.7792    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.7300    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11  4  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H11Br3O7/c13-3-1-4(14)9(5(15)2-3)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

> <InChIKey>
KECNWQUISGPTBR-UHFFFAOYSA-N

> <SMILES>
BrC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Br)=CC(=C1)Br

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H11Br3O7

> <Major_Isotope_Mass>
503.805488992

> <ALogP>
2.3878000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00243

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Tribromophenol

> <Precursor_SMILES>
OC1=C(Br)C=C(Br)C=C1Br

> <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <Precursor_InChIKey>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
327.7734

$$$$
BTM00244
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19Br2N3O7S/c17-7-3-8(18)14(25)11(4-7)29-6-10(15(26)20-5-13(23)24)21-12(22)2-1-9(19)16(27)28/h3-4,9-10,25H,1-2,5-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

> <InChIKey>
CSSFZIWQOAMQIK-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19Br2N3O7S

> <Major_Isotope_Mass>
554.9310451480001

> <ALogP>
0.4969999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00244

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0235

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Tribromophenol

> <Precursor_SMILES>
OC1=C(Br)C=C(Br)C=C1Br

> <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <Precursor_InChIKey>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
327.7734

$$$$
BTM00245
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.3417   -1.8753    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   -2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0421   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3411   -4.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7426   -4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428   -6.3767    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -1.8759    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -4.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -4.8765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -6.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -7.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -7.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -8.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -9.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473  -10.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -8.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -6.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -4.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -2.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -4.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -6.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20Br3N3O7S/c17-6-3-7(18)14(12(19)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

> <InChIKey>
MAUNNRLGWKWBDS-UHFFFAOYSA-N

> <SMILES>
BrC1C(O)=C(Br)C(C(=C1)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20Br3N3O7S

> <Major_Isotope_Mass>
634.85720728

> <ALogP>
-0.6002000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00245

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0237

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Tribromophenol

> <Precursor_SMILES>
OC1=C(Br)C=C(Br)C=C1Br

> <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <Precursor_InChIKey>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
327.7734

$$$$
BTM00246
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 10 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16Cl2N6O6S/c14-11-19-12(15)21-13(20-11)28-4-6(9(25)17-3-8(23)24)18-7(22)2-1-5(16)10(26)27/h5-6H,1-4,16H2,(H,17,25)(H,18,22)(H,23,24)(H,26,27)

> <InChIKey>
URLAFGBJVZIPJO-UHFFFAOYSA-N

> <SMILES>
ClC1=NC(Cl)=NC(=N1)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16Cl2N6O6S

> <Major_Isotope_Mass>
454.0229085919999

> <ALogP>
-1.390300000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00246

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Trichloro-s-triazine

> <Precursor_SMILES>
ClC1=NC(Cl)=NC(Cl)=N1

> <Precursor_InChI>
InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1

> <Precursor_InChIKey>
MGNCLNQXLYJVJD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.9157

$$$$
BTM00247
  CDK     01272321382D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -6.0285   -0.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    3.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    3.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3929    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906   -0.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8885    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5891    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6916    5.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
  8 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
 24 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H39N5O8S/c1-13(2)16-9-17(14(3)4)24(22(15(5)6)23(16)30-12-33)32-27(40)41-11-19(25(37)29-10-21(35)36)31-20(34)8-7-18(28)26(38)39/h9,13-15,18-19H,7-8,10-11,28H2,1-6H3,(H,29,37)(H,31,34)(H,32,40)(H,35,36)(H,38,39)

> <InChIKey>
PJCVRXMSLIFJHQ-UHFFFAOYSA-N

> <SMILES>
O=C=NC1=C(C(NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(C)C)C=C1C(C)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H39N5O8S

> <Major_Isotope_Mass>
593.2519342080001

> <ALogP>
-0.4286000000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00247

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Triisopropyl-m-phenylene diisocyanate

> <Precursor_SMILES>
CC(C)C1=CC(C(C)C)=C(N=C=O)C(C(C)C)=C1N=C=O

> <Precursor_InChI>
InChI=1S/C17H22N2O2/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20/h7,10-12H,1-6H3

> <Precursor_InChIKey>
AZAKSPACDDRBQB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.1681

$$$$
BTM00248
  CDK     01272321382D

 36 36  0  0  0  0  0  0  0  0999 V2000
   11.3675   -0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673   -2.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6662   -3.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681   -5.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7684   -6.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -7.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -7.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -4.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -2.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -0.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3667   -5.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -4.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -5.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -5.4389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -6.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -7.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -7.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -9.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -9.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728  -11.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -9.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -6.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -3.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -4.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -6.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1   7   1
M  CHG  1   9  -1
M  CHG  1  13   1
M  CHG  1  15  -1
M  END
> <InChI>
InChI=1S/C17H22N6O12S/c1-7-10(21(30)31)4-11(22(32)33)15(14(7)23(34)35)36-6-9(16(27)19-5-13(25)26)20-12(24)3-2-8(18)17(28)29/h4,8-10,15H,2-3,5-6,18H2,1H3,(H,19,27)(H,20,24)(H,25,26)(H,28,29)

> <InChIKey>
VEYAMBQQKDJARG-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1C(=C([N+](=O)[O-])C(C(=C1)[N+](=O)[O-])SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22N6O12S

> <Major_Isotope_Mass>
534.1016411439999

> <ALogP>
-0.41030000000000055

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00248

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0237

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Trinitrotoluene

> <Precursor_SMILES>
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

> <Precursor_InChIKey>
SPSSULHKWOKEEL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
227.0178

$$$$
BTM00249
  CDK     01272321382D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.8281    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    4.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    3.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    3.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    1.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    4.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    6.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    7.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    4.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    5.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    2.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    7.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H35N3O7/c1-22(2)9-12-7-13(10-23(3)4)18(14(8-12)11-24(5)6)30-21-17(27)15(25)16(26)19(31-21)20(28)29/h7-8,15-17,19,21,25-27H,9-11H2,1-6H3,(H,28,29)

> <InChIKey>
IQVPSEQVXQDMHG-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(CN(C)C)C=C1CN(C)C)CN(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H35N3O7

> <Major_Isotope_Mass>
441.24750046

> <ALogP>
0.1085999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00249

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Tris(dimethylaminomethyl)phenol

> <Precursor_SMILES>
CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1

> <Precursor_InChI>
InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3

> <Precursor_InChIKey>
AHDSRXYHVZECER-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.2154

$$$$
BTM00250
  CDK     01272321382D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.2982   -5.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -3.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -5.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -6.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -4.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3935   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0943   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0941   -3.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -5.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954   -6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -8.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -8.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -9.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0943   -8.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 17  1  0  0  0  0 
M  CHG  1  17   1
M  END
> <InChI>
InChI=1S/C21H35N3O7/c1-22(2)9-12-7-13(10-23(3)4)15(25)14(8-12)11-24(5,6)20-18(28)16(26)17(27)19(31-20)21(29)30/h7-8,16-20,26-28H,9-11H2,1-6H3,(H-,25,29,30)/p+1

> <InChIKey>
QIRLFRQZVKRMGE-UHFFFAOYSA-O

> <SMILES>
OC1=C(C=C(CN(C)C)C=C1CN(C)C)C[N+](C)(C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H36N3O7

> <Major_Isotope_Mass>
442.255325492

> <ALogP>
-1.4972000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00250

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Tris(dimethylaminomethyl)phenol

> <Precursor_SMILES>
CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1

> <Precursor_InChI>
InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3

> <Precursor_InChIKey>
AHDSRXYHVZECER-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.2154

$$$$
BTM00251
  CDK     01272321382D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -7.7961   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -3.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -3.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0945   -3.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3932   -3.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0952   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    1.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7957    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -8.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -6.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -3.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -3.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -6.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25  7  1  0  0  0  0 
M  CHG  1   7   1
M  END
> <InChI>
InChI=1S/C21H35N3O7/c1-22(2)9-13-7-12(8-14(15(13)25)10-23(3)4)11-24(5,6)20-18(28)16(26)17(27)19(31-20)21(29)30/h7-8,16-20,26-28H,9-11H2,1-6H3,(H-,25,29,30)/p+1

> <InChIKey>
GVHCGKHZSSIZFQ-UHFFFAOYSA-O

> <SMILES>
OC1=C(C=C(C[N+](C)(C)C2OC(C(O)=O)C(C(C2O)O)O)C=C1CN(C)C)CN(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H36N3O7

> <Major_Isotope_Mass>
442.255325492

> <ALogP>
-1.4972000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00251

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Tris(dimethylaminomethyl)phenol

> <Precursor_SMILES>
CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1

> <Precursor_InChI>
InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3

> <Precursor_InChIKey>
AHDSRXYHVZECER-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.2154

$$$$
BTM00252
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H27N3O4S/c1-16(2)9-12-7-13(10-17(3)4)15(22-23(19,20)21)14(8-12)11-18(5)6/h7-8H,9-11H2,1-6H3,(H,19,20,21)

> <InChIKey>
KNAVLGYVQZVEIT-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(CN(C)C)C=C1CN(C)C)CN(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H27N3O4S

> <Major_Isotope_Mass>
345.172227344

> <ALogP>
1.5179999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00252

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,6-Tris(dimethylaminomethyl)phenol

> <Precursor_SMILES>
CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1

> <Precursor_InChI>
InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3

> <Precursor_InChIKey>
AHDSRXYHVZECER-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.2154

$$$$
BTM00253
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.8832    4.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    3.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    4.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    6.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    4.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    6.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935   -1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761    5.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949    4.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  3  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O8/c1-11(2)9-19(5,26)7-8-20(6,10-12(3)4)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h11-16,18,21-23,26H,9-10H2,1-6H3,(H,24,25)

> <InChIKey>
QOZYLVPZPRJVQQ-UHFFFAOYSA-N

> <SMILES>
O(C(C#CC(O)(CC(C)C)C)(CC(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O8

> <Major_Isotope_Mass>
402.22536804799995

> <ALogP>
-0.39509999999999834

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00253

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4,7,9-Tetramethyl-5-decyne-4,7-diol

> <Precursor_SMILES>
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C

> <Precursor_InChI>
InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3

> <Precursor_InChIKey>
LXOFYPKXCSULTL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.1932

$$$$
BTM00254
  CDK     01272321382D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.5457    7.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453    6.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443    7.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1438    8.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    9.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    8.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445   10.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   11.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459   13.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   10.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4434    6.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4437    4.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7428    4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    8.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    7.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    6.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    7.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    6.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    7.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    6.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    7.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    6.3749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    4.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    4.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    4.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456    6.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    7.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456    4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  1  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
 16 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H32N8O6S/c1-9(2)22-17-25-18(23-10(3)4)27-19(26-17)34-8-12(15(31)21-7-14(29)30)24-13(28)6-5-11(20)16(32)33/h9-12H,5-8,20H2,1-4H3,(H,21,31)(H,24,28)(H,29,30)(H,32,33)(H2,22,23,25,26,27)

> <InChIKey>
AFMRSVIEXMJWAO-UHFFFAOYSA-N

> <SMILES>
C1(=NC(=NC(=N1)NC(C)C)NC(C)C)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H32N8O6S

> <Major_Isotope_Mass>
500.21655174399996

> <ALogP>
-1.7912999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00254

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine

> <Precursor_SMILES>
CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1

> <Precursor_InChI>
InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)

> <Precursor_InChIKey>
WJNRPILHGGKWCK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
229.1094

$$$$
BTM00255
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.5585    4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    4.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    7.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    9.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    7.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    7.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    3.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    0.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535    3.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H30O7/c1-19(2,3)10-7-8-12(11(9-10)20(4,5)6)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h7-9,13-16,18,21-23H,1-6H3,(H,24,25)

> <InChIKey>
KPAGHTKJMAXZOG-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(C(C)(C)C)C=C1)C(C)(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H30O7

> <Major_Isotope_Mass>
382.1991533

> <ALogP>
2.6886

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00255

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Di-tert-butylphenol

> <Precursor_SMILES>
CC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

> <Precursor_InChIKey>
ICKWICRCANNIBI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1670

$$$$
BTM00256
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.4204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O4S/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6/h7-9H,1-6H3,(H,15,16,17)

> <InChIKey>
DFYRDJSQHYFHHA-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O4S

> <Major_Isotope_Mass>
286.123880184

> <ALogP>
4.097999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00256

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Di-tert-butylphenol

> <Precursor_SMILES>
CC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

> <Precursor_InChIKey>
ICKWICRCANNIBI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1670

$$$$
BTM00257
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
   12.0170   -1.3128    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7178   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164   -4.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154   -3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164   -5.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202   -1.3134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -3.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -4.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -4.3140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -5.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -6.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -6.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -8.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225  -10.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -8.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -5.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -4.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -3.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -4.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -3.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -5.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  CHG  1   4   1
M  CHG  1   6  -1
M  END
> <InChI>
InChI=1S/C16H20Cl2N4O8S/c17-7-3-8(18)12(4-11(7)22(29)30)31-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,7,9-10,12H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

> <InChIKey>
GDSZKNYBYXJBBM-UHFFFAOYSA-N

> <SMILES>
ClC1C([N+](=O)[O-])=CC(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20Cl2N4O8S

> <Major_Isotope_Mass>
498.03788996000003

> <ALogP>
-0.5050000000000014

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00257

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0236

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Dichloronitrobenzene

> <Precursor_SMILES>
[O-][N+](=O)C1=CC=C(Cl)C=C1Cl

> <Precursor_InChI>
InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H

> <Precursor_InChIKey>
QUIMTLZDMCNYGY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.9540

$$$$
BTM00258
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.6426    2.8877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.9048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    2.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -0.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    5.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    5.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12Cl2O7/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

> <InChIKey>
CJNNZJHZJWIVSH-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)Cl

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12Cl2O7

> <Major_Isotope_Mass>
337.996008084

> <ALogP>
1.3439999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00258

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Dichlorophenol

> <Precursor_SMILES>
OC1=C(Cl)C=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <Precursor_InChIKey>
HFZWRUODUSTPEG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.9639

$$$$
BTM00259
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  1  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20ClN3O7S/c17-8-1-3-11(21)12(5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-10,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

> <InChIKey>
HCGZWOJCTDDUPM-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20ClN3O7S

> <Major_Isotope_Mass>
433.07104866

> <ALogP>
-0.4627999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00259

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0235

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Dichlorophenol

> <Precursor_SMILES>
OC1=C(Cl)C=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <Precursor_InChIKey>
HFZWRUODUSTPEG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.9639

$$$$
BTM00260
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.9081    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    4.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  11   1
M  CHG  1  13  -1
M  END
> <InChI>
InChI=1S/C12H12N2O11/c15-7-8(16)10(11(18)19)25-12(9(7)17)24-6-2-1-4(13(20)21)3-5(6)14(22)23/h1-3,7-10,12,15-17H,(H,18,19)

> <InChIKey>
OJLRLWUDHGEQDY-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12N2O11

> <Major_Isotope_Mass>
360.044109204

> <ALogP>
0.988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00260

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Dinitrophenol

> <Precursor_SMILES>
OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <Precursor_InChIKey>
UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.0120

$$$$
BTM00261
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7762    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  6  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  11   1
M  CHG  1  13  -1
M  END
> <InChI>
InChI=1S/C6H4N2O8S/c9-7(10)4-1-2-6(16-17(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)

> <InChIKey>
RFOTYZJKEZHSBT-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(OS(O)(=O)=O)C=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H4N2O8S

> <Major_Isotope_Mass>
263.968836088

> <ALogP>
2.3974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00261

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Dinitrophenol

> <Precursor_SMILES>
OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <Precursor_InChIKey>
UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.0120

$$$$
BTM00262
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5994   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16O8/c1-3(12)5(4(2)13)9-7(15)6(14)8(16)10(19-9)11(17)18/h5-10,14-16H,1-2H3,(H,17,18)

> <InChIKey>
LGAJRYKGYQBXCU-UHFFFAOYSA-N

> <SMILES>
O=C(C(C(=O)C)C1OC(C(O)C(O)C1O)C(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16O8

> <Major_Isotope_Mass>
276.084517472

> <ALogP>
-2.786000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00262

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,4-Pentanedione

> <Precursor_SMILES>
CC(=O)CC(C)=O

> <Precursor_InChI>
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

> <Precursor_InChIKey>
YRKCREAYFQTBPV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
100.0524

$$$$
BTM00263
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    7.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    6.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    6.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H34O8/c1-7-21(3,4)11-10-14(12(9-13(11)23)22(5,6)8-2)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h9-10,15-18,20,23-26H,7-8H2,1-6H3,(H,27,28)

> <InChIKey>
WXDGEDYLHJIYST-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(O)C(=C1)C(CC)(C)C)C(CC)(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H34O8

> <Major_Isotope_Mass>
426.225368048

> <ALogP>
1.8784000000000047

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00263

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Bis(2-methylbutan-2-yl)benzene-1,4-diol

> <Precursor_SMILES>
CCC(C)(C)C1=CC(O)=C(C=C1O)C(C)(C)CC

> <Precursor_InChI>
InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3

> <Precursor_InChIKey>
CZNRFEXEPBITDS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.1932

$$$$
BTM00264
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.4159    3.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    0.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    3.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    3.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    1.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    0.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    3.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    3.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    5.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H30O8/c1-19(2,3)9-8-12(10(7-11(9)21)20(4,5)6)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h7-8,13-16,18,21-24H,1-6H3,(H,25,26)

> <InChIKey>
INWUENHHNJRELX-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H30O8

> <Major_Isotope_Mass>
398.19406791999995

> <ALogP>
2.5486

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00264

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Di-tert-butylbenzene-1,4-diol

> <Precursor_SMILES>
CC(C)(C)C1=CC(O)=C(C=C1O)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

> <Precursor_InChIKey>
JZODKRWQWUWGCD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.1619

$$$$
BTM00265
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.5406   -0.8269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394   -1.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395   -3.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -3.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -3.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    0.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -5.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -6.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -6.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O9S/c13-5-2-1-4(3-6(5)24(20,21)22)14-11-9(17)7(15)8(16)10(23-11)12(18)19/h1-3,7-11,14-17H,13H2,(H,18,19)(H,20,21,22)

> <InChIKey>
UYFPORHLCUZOOL-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N)C=CC(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O9S

> <Major_Isotope_Mass>
364.05765109199996

> <ALogP>
-1.6441000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00265

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Diaminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(N)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
HEAHMJLHQCESBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00266
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.6491   -2.6253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -4.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    0.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    0.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -4.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -4.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O9S/c13-4-1-2-5(6(3-4)24(20,21)22)14-11-9(17)7(15)8(16)10(23-11)12(18)19/h1-3,7-11,14-17H,13H2,(H,18,19)(H,20,21,22)

> <InChIKey>
WTLZRFBTIJYKQH-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O9S

> <Major_Isotope_Mass>
364.057651092

> <ALogP>
-1.6441000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00266

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Diaminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(N)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
HEAHMJLHQCESBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00267
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.8980   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
PHRVJZNHPVJYOM-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N)C=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.03612779999997

> <ALogP>
-0.17560000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00267

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Diaminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(N)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
HEAHMJLHQCESBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00268
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2995    3.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-7-3-2-6(9)4-8(7)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
HTSAIYNUUSUYAJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC(=O)C)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.0361278

> <ALogP>
-0.17560000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00268

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Diaminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(N)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
HEAHMJLHQCESBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00267
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.8980   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
PHRVJZNHPVJYOM-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N)C=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.03612779999997

> <ALogP>
-0.17560000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00267

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Diaminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(N)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
HEAHMJLHQCESBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00268
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2995    3.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-7-3-2-6(9)4-8(7)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
HTSAIYNUUSUYAJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC(=O)C)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.0361278

> <ALogP>
-0.17560000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00268

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Diaminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(N)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
HEAHMJLHQCESBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00269
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.5994   -7.5019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18ClNO8/c1-22-7-4-6(8(23-2)3-5(7)15)16-13-11(19)9(17)10(18)12(24-13)14(20)21/h3-4,9-13,16-19H,1-2H3,(H,20,21)

> <InChIKey>
GZSUQJZKGWAKJO-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC)C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18ClNO8

> <Major_Isotope_Mass>
363.072094216

> <ALogP>
0.5992999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00269

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Dimethoxy-4-chloroaniline

> <Precursor_SMILES>
COC1=CC(N)=C(OC)C=C1Cl

> <Precursor_InChI>
InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3

> <Precursor_InChIKey>
YGUFQYGSBVXPMC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0400

$$$$
BTM00270
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5472    2.6256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -2.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12ClNO3/c1-6(13)12-8-5-9(14-2)7(11)4-10(8)15-3/h4-5H,1-3H3,(H,12,13)

> <InChIKey>
OQKSIDOPPLSAOL-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC)C=C(NC(=O)C)C(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12ClNO3

> <Major_Isotope_Mass>
229.05057092399997

> <ALogP>
2.067799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00270

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Dimethoxy-4-chloroaniline

> <Precursor_SMILES>
COC1=CC(N)=C(OC)C=C1Cl

> <Precursor_InChI>
InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3

> <Precursor_InChIKey>
YGUFQYGSBVXPMC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0400

$$$$
BTM00270
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5472    2.6256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -2.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12ClNO3/c1-6(13)12-8-5-9(14-2)7(11)4-10(8)15-3/h4-5H,1-3H3,(H,12,13)

> <InChIKey>
OQKSIDOPPLSAOL-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC)C=C(NC(=O)C)C(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12ClNO3

> <Major_Isotope_Mass>
229.05057092399997

> <ALogP>
2.067799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00270

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Dimethoxy-4-chloroaniline

> <Precursor_SMILES>
COC1=CC(N)=C(OC)C=C1Cl

> <Precursor_InChI>
InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3

> <Precursor_InChIKey>
YGUFQYGSBVXPMC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0400

$$$$
BTM00271
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO6/c1-6-3-4-7(2)8(5-6)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

> <InChIKey>
XXNPKAYKPTUVSD-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=CC(=C1)C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO6

> <Major_Isotope_Mass>
297.121237328

> <ALogP>
0.6853000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00271

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Dimethylaniline

> <Precursor_SMILES>
CC1=CC(N)=C(C)C=C1

> <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0891

$$$$
BTM00272
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.3241   -0.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)

> <InChIKey>
CXLKSNKWHULUKA-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=CC(=C1)C)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO

> <Major_Isotope_Mass>
163.099714036

> <ALogP>
2.1538

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00272

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Dimethylaniline

> <Precursor_SMILES>
CC1=CC(N)=C(C)C=C1

> <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0891

$$$$
BTM00272
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.3241   -0.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)

> <InChIKey>
CXLKSNKWHULUKA-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=CC(=C1)C)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO

> <Major_Isotope_Mass>
163.099714036

> <ALogP>
2.1538

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00272

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Dimethylaniline

> <Precursor_SMILES>
CC1=CC(N)=C(C)C=C1

> <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0891

$$$$
BTM00273
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.1508    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O8/c1-13(2,20)5-6-14(3,4)22-12-9(17)7(15)8(16)10(21-12)11(18)19/h7-10,12,15-17,20H,5-6H2,1-4H3,(H,18,19)

> <InChIKey>
VSSOTRYUCHGSRE-UHFFFAOYSA-N

> <SMILES>
O(C(CCC(O)(C)C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O8

> <Major_Isotope_Mass>
322.162767792

> <ALogP>
-0.8658999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00273

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,5-Dimethylhexane-2,5-diol

> <Precursor_SMILES>
CC(C)(O)CCC(C)(C)O

> <Precursor_InChI>
InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3

> <Precursor_InChIKey>
ZWNMRZQYWRLGMM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.1306

$$$$
BTM00274
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H28O7/c1-8(2)6-5-7-15(3,4)22-14-11(18)9(16)10(17)12(21-14)13(19)20/h8-12,14,16-18H,5-7H2,1-4H3,(H,19,20)

> <InChIKey>
KERBZCIPAUCVLN-UHFFFAOYSA-N

> <SMILES>
O(C(CCCC(C)C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H28O7

> <Major_Isotope_Mass>
320.183503236

> <ALogP>
-0.7147999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00274

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,6-Dimethyl-2-heptanol

> <Precursor_SMILES>
CC(C)CCCC(C)(C)O

> <Precursor_InChI>
InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3

> <Precursor_InChIKey>
HGDVHRITTGWMJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.1514

$$$$
BTM00275
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0188    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H28O7/c1-7(2)5-9(6-8(3)4)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h7-13,15-18H,5-6H2,1-4H3,(H,19,20)

> <InChIKey>
LLSCBMDSHQJCQL-UHFFFAOYSA-N

> <SMILES>
O(C(CC(C)C)CC(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H28O7

> <Major_Isotope_Mass>
320.183503236

> <ALogP>
-0.4983999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00275

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,6-Dimethyl-4-heptanol

> <Precursor_SMILES>
CC(C)CC(O)CC(C)C

> <Precursor_InChI>
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

> <Precursor_InChIKey>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.1514

$$$$
BTM00276
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H20O4S/c1-7(2)5-9(6-8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H,10,11,12)

> <InChIKey>
RYEJUEQKNYOCTL-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H20O4S

> <Major_Isotope_Mass>
224.10823011999997

> <ALogP>
1.0975000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00276

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2,6-Dimethyl-4-heptanol

> <Precursor_SMILES>
CC(C)CC(O)CC(C)C

> <Precursor_InChI>
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

> <Precursor_InChIKey>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.1514

$$$$
BTM00277
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.3245   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -0.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -3.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -4.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO6/c1-6-4-3-5-7(2)8(6)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

> <InChIKey>
LJINZZKKVPSRNA-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=CC=C1C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO6

> <Major_Isotope_Mass>
297.121237328

> <ALogP>
0.6853000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00277

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,6-Dimethylaniline

> <Precursor_SMILES>
CC1=CC=CC(C)=C1N

> <Precursor_InChI>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0891

$$$$
BTM00278
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0189   -1.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)

> <InChIKey>
NRPTXWYBRKRZES-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=CC=C1C)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO

> <Major_Isotope_Mass>
163.099714036

> <ALogP>
2.1538

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00278

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,6-Dimethylaniline

> <Precursor_SMILES>
CC1=CC=CC(C)=C1N

> <Precursor_InChI>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0891

$$$$
BTM00278
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0189   -1.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)

> <InChIKey>
NRPTXWYBRKRZES-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=CC=C1C)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO

> <Major_Isotope_Mass>
163.099714036

> <ALogP>
2.1538

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00278

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2,6-Dimethylaniline

> <Precursor_SMILES>
CC1=CC=CC(C)=C1N

> <Precursor_InChI>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0891

$$$$
BTM00279
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O7/c1-6-4-3-5-7(2)11(6)20-14-10(17)8(15)9(16)12(21-14)13(18)19/h3-5,8-10,12,14-17H,1-2H3,(H,18,19)

> <InChIKey>
UGWQJQZMUQXIIO-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC=C1C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O7

> <Major_Isotope_Mass>
298.105252916

> <ALogP>
0.8602000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00279

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2,6-Dimethylphenol

> <Precursor_SMILES>
CC1=CC=CC(C)=C1O

> <Precursor_InChI>
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

> <Precursor_InChIKey>
NXXYKOUNUYWIHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00280
  CDK     01272321382D

 28 28  0  0  1  0  0  0  0  0999 V2000
    6.8168    6.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    8.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    9.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097    8.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061    9.1346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0078    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    9.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6058    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9023    9.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010   10.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   11.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    8.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    6.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    6.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    3.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    2.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    4.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O10/c1-3-5-6-10(4-2)9-26-11(19)7-8-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h7-8,10,13-16,18,21-23H,3-6,9H2,1-2H3,(H,24,25)/b8-7-/t10-,13?,14?,15?,16?,18?/m0/s1

> <InChIKey>
ROWGTKGZGYDHIZ-ATPICHIRSA-N

> <SMILES>
O=C(OC[C@H](CCCC)CC)/C=C\C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O10

> <Major_Isotope_Mass>
404.16824709599996

> <ALogP>
-2.6790000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00280

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-â€‹Butenedioic acid (2Z)â€‹-â€‹, 1-â€‹(2-â€‹ethylhexyl) ester

> <Precursor_SMILES>
CCCCC(CC)COC(=O)\C=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-/t10-/m0/s1

> <Precursor_InChIKey>
IQBLWPLYPNOTJC-DMEOUFDRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00281
  CDK     01272321382D

 36 35  0  0  1  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H37N3O10S/c1-3-5-6-13(4-2)11-35-22(34)16(9-18(27)28)36-12-15(20(31)24-10-19(29)30)25-17(26)8-7-14(23)21(32)33/h13-16H,3-12,23H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)(H,32,33)/t13-,14?,15?,16?/m0/s1

> <InChIKey>
NJTQEZSSUNZYIT-CUUNVARJSA-N

> <SMILES>
O=C(OC[C@H](CCCC)CC)C(CC(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H37N3O10S

> <Major_Isotope_Mass>
535.219965384

> <ALogP>
-3.919599999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00281

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-â€‹Butenedioic acid (2Z)â€‹-â€‹, 1-â€‹(2-â€‹ethylhexyl) ester

> <Precursor_SMILES>
CCCCC(CC)COC(=O)\C=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-/t10-/m0/s1

> <Precursor_InChIKey>
IQBLWPLYPNOTJC-DMEOUFDRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00282
  CDK     01272321382D

 20 19  0  0  1  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO5/c1-3-5-6-11(4-2)10-20-14(19)8-7-12(16)15-9-13(17)18/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)(H,17,18)/b8-7-/t11-/m0/s1

> <InChIKey>
KBXZYDJIOUWRNY-TVRMLOFPSA-N

> <SMILES>
O=C(OC[C@H](CCCC)CC)/C=C\C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO5

> <Major_Isotope_Mass>
285.15762283600003

> <ALogP>
-1.7134000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00282

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-â€‹Butenedioic acid (2Z)â€‹-â€‹, 1-â€‹(2-â€‹ethylhexyl) ester

> <Precursor_SMILES>
CCCCC(CC)COC(=O)\C=C/C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-/t10-/m0/s1

> <Precursor_InChIKey>
IQBLWPLYPNOTJC-DMEOUFDRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00283
  CDK     01272321382D

 40 43  0  0  1  0  0  0  0  0999 V2000
    4.1000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070   -1.5006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5062   -0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1042   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3739   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3612   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0559   -3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6539   -3.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6606   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6776    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4080    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0893    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9592   -3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9773   -1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2805   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5672   -1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8679   -0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5678   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8656   -3.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2458   -3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2392   -5.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2878    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5905    1.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9924    1.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  4  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  6 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
  2 28  1  0  0  0  0 
 17 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H23N5O11/c1-9(30)15(20(34)25-10-6-7-13-14(8-10)27-24(38)26-13)29-28-12-5-3-2-4-11(12)22(37)40-23-18(33)16(31)17(32)19(39-23)21(35)36/h2-8,15-19,23,31-33H,1H3,(H,25,34)(H,35,36)(H2,26,27,38)/t15-,16?,17?,18?,19?,23?/m0/s1

> <InChIKey>
DRBUCMRXYMMSQX-SXFOCMKRSA-N

> <SMILES>
O=C1NC=2C=C(NC(=O)[C@@H](N=NC3=C(C(=O)OC4OC(C(O)C(O)C4O)C(O)=O)C=CC=C3)C(=O)C)C=CC2N1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H23N5O11

> <Major_Isotope_Mass>
557.139406556

> <ALogP>
0.6004000000000005

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00283

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-â€‹[2-â€‹[1-â€‹[[(2,â€‹3-â€‹Dihydro-â€‹2-â€‹oxo-â€‹1H-â€‹benzimidazol-â€‹5-â€‹yl)â€‹amino]â€‹carbonyl]â€‹-â€‹2-â€‹oxopropyl]â€‹diazenyl]â€‹-benzoic acid

> <Precursor_SMILES>
CC(=O)C(N=NC1=CC=CC=C1C(O)=O)C(=O)NC1=CC2=C(NC(=O)N2)C=C1

> <Precursor_InChI>
InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)/t15-/m0/s1

> <Precursor_InChIKey>
YMFWVWDPPIWORA-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
381.1073

$$$$
BTM00284
  CDK     01272321382D

 32 34  0  0  1  0  0  0  0  0999 V2000
    4.1000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070   -1.5006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5062   -0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1042   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3739   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3612   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0559   -3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6606   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6776    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4080    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0893    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5572   -3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2518   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2391   -5.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9592   -3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6539   -3.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  4  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 13 20  1  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
  4 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
  2 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H18N6O6/c1-10(27)17(19(31)22-11-6-7-14-15(8-11)24-20(32)23-14)26-25-13-5-3-2-4-12(13)18(30)21-9-16(28)29/h2-8,17H,9H2,1H3,(H,21,30)(H,22,31)(H,28,29)(H2,23,24,32)/t17-/m0/s1

> <InChIKey>
ZRPSTKVHFGDVCZ-KRWDZBQOSA-N

> <SMILES>
O=C1NC=2C=C(NC(=O)[C@@H](N=NC3=C(C(=O)NCC(O)=O)C=CC=C3)C(=O)C)C=CC2N1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H18N6O6

> <Major_Isotope_Mass>
438.128782296

> <ALogP>
1.5659999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00284

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-â€‹[2-â€‹[1-â€‹[[(2,â€‹3-â€‹Dihydro-â€‹2-â€‹oxo-â€‹1H-â€‹benzimidazol-â€‹5-â€‹yl)â€‹amino]â€‹carbonyl]â€‹-â€‹2-â€‹oxopropyl]â€‹diazenyl]â€‹-benzoic acid

> <Precursor_SMILES>
CC(=O)C(N=NC1=CC=CC=C1C(O)=O)C(=O)NC1=CC2=C(NC(=O)N2)C=C1

> <Precursor_InChI>
InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)/t15-/m0/s1

> <Precursor_InChIKey>
YMFWVWDPPIWORA-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
381.1073

$$$$
BTM00285
  CDK     01272321382D

 27 27  0  0  0  0  0  0  0  0999 V2000
    8.8861   -4.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -5.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -5.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -4.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -4.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -7.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -2.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    1.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -4.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -5.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O11/c1-6(2)15(23)25-4-5-26-16(24)8(7(3)17)12-10(19)9(18)11(20)13(27-12)14(21)22/h8-13,18-20H,1,4-5H2,2-3H3,(H,21,22)

> <InChIKey>
PVPCJGKEXRHMFV-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOC(=O)C(C(=O)C)C1OC(C(O)C(O)C1O)C(O)=O)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O11

> <Major_Isotope_Mass>
390.116211524

> <ALogP>
-1.5372000000000008

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00285

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-((2-Methyl-1-oxoallyl)oxy)ethyl acetoacetate

> <Precursor_SMILES>
CC(=O)CC(=O)OCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3

> <Precursor_InChIKey>
IBDVWXAVKPRHCU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0841

$$$$
BTM00286
  CDK     01272321382D

 35 34  0  0  0  0  0  0  0  0999 V2000
   11.6913    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H31N3O11S/c1-11(20(32)34-6-5-33-17(28)7-12(2)24)9-35-10-14(18(29)22-8-16(26)27)23-15(25)4-3-13(21)19(30)31/h11,13-14H,3-10,21H2,1-2H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)

> <InChIKey>
PFYUTEYUSRBGGP-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOC(=O)CC(=O)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H31N3O11S

> <Major_Isotope_Mass>
521.167929812

> <ALogP>
-2.7378000000000027

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00286

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-((2-Methyl-1-oxoallyl)oxy)ethyl acetoacetate

> <Precursor_SMILES>
CC(=O)CC(=O)OCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3

> <Precursor_InChIKey>
IBDVWXAVKPRHCU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0841

$$$$
BTM00287
  CDK     01272321382D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -0.8326   -7.0224    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -2.5199    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -2.5210    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -9.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641  -10.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -9.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341  -10.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638  -11.5241    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961   -9.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980  -10.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -9.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998  -12.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0947   -9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882   -8.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881   -7.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    3.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    1.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849   -0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 21 29  1  0  0  0  0 
 30  9  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H16Br4O11/c27-11-5-9-13(7-3-1-2-4-8(7)24(35)36)10-6-12(28)22(15(30)21(10)39-20(9)14(29)16(11)31)40-26-19(34)17(32)18(33)23(41-26)25(37)38/h1-6,17-19,23,26,32-34H,(H,35,36)(H,37,38)

> <InChIKey>
STVRBECEUGMAHL-UHFFFAOYSA-N

> <SMILES>
BrC1=C2OC3=C(Br)C(OC4OC(C(O)C(O)C4O)C(O)=O)=C(Br)C=C3C(=C2C=C(C1=O)Br)C5=C(C(=O)O)C=CC=C5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H16Br4O11

> <Major_Isotope_Mass>
819.742609732

> <ALogP>
5.8758

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00287

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C(Br)C(O)=C(Br)C=C12

> <Precursor_InChI>
InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <Precursor_InChIKey>
AZXGXVQWEUFULR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
643.7105

$$$$
BTM00288
  CDK     01272321382D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -2.6000   -3.9600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.9600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    0.5402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.5402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    7.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    8.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    9.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718    7.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    8.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844    5.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    8.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    9.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    7.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 21 29  1  0  0  0  0 
 25 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H16Br4O11/c27-11-5-9-13(10-6-12(28)17(32)15(30)22(10)39-21(9)14(29)16(11)31)7-3-1-2-4-8(7)25(38)41-26-20(35)18(33)19(34)23(40-26)24(36)37/h1-6,18-20,23,26,31,33-35H,(H,36,37)

> <InChIKey>
VUWQHFHGEZOHIQ-UHFFFAOYSA-N

> <SMILES>
BrC1=C2OC3=C(Br)C(O)=C(Br)C=C3C(=C2C=C(C1=O)Br)C4=C(C(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H16Br4O11

> <Major_Isotope_Mass>
819.742609732

> <ALogP>
5.8758

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00288

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C(Br)C(O)=C(Br)C=C12

> <Precursor_InChI>
InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <Precursor_InChIKey>
AZXGXVQWEUFULR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
643.7105

$$$$
BTM00289
  CDK     01272321382D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.6000   -3.9600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.9600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    0.5402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.5402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902    7.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926    5.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H11Br4NO6/c23-12-5-10-15(8-3-1-2-4-9(8)22(32)27-7-14(28)29)11-6-13(24)19(31)17(26)21(11)33-20(10)16(25)18(12)30/h1-6,30H,7H2,(H,27,32)(H,28,29)

> <InChIKey>
ACUMAZWKNAIGKO-UHFFFAOYSA-N

> <SMILES>
BrC1=C2OC3=C(Br)C(O)=C(Br)C=C3C(=C2C=C(C1=O)Br)C4=C(C(=O)NCC(O)=O)C=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H11Br4NO6

> <Major_Isotope_Mass>
700.7319854719999

> <ALogP>
6.8414

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00289

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C(Br)C(O)=C(Br)C=C12

> <Precursor_InChI>
InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <Precursor_InChIKey>
AZXGXVQWEUFULR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
643.7105

$$$$
BTM00290
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5558    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O9/c1-2-3-4-20-5-6-21-7-8-22-14-11(17)9(15)10(16)12(23-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

> <InChIKey>
AZBHUPXIZWABDH-UHFFFAOYSA-N

> <SMILES>
O(CCOCCCC)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O9

> <Major_Isotope_Mass>
338.157682412

> <ALogP>
-2.879899999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00290

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Butoxyethoxy)ethanol

> <Precursor_SMILES>
CCCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
OAYXUHPQHDHDDZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.1255

$$$$
BTM00291
  CDK     01272321382D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.4952   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O6S/c1-2-3-4-12-5-6-13-7-8-14-15(9,10)11/h2-8H2,1H3,(H,9,10,11)

> <InChIKey>
CVWNBJZVNLGBAL-UHFFFAOYSA-N

> <SMILES>
O(CCOCCCC)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O6S

> <Major_Isotope_Mass>
242.08240929599998

> <ALogP>
-1.2839999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00291

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Butoxyethoxy)ethanol

> <Precursor_SMILES>
CCCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
OAYXUHPQHDHDDZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.1255

$$$$
BTM00292
  CDK     01272321382D

 36 35  0  0  0  0  0  0  0  0999 V2000
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H39N3O10S/c1-3-4-7-33-8-9-34-10-11-35-22(32)15(2)13-36-14-17(20(29)24-12-19(27)28)25-18(26)6-5-16(23)21(30)31/h15-17H,3-14,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

> <InChIKey>
DSPHGSNZCKWODY-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOCCOCCCC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H39N3O10S

> <Major_Isotope_Mass>
537.235615448

> <ALogP>
-3.225699999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00292

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Butoxyethoxy)ethyl methacrylate

> <Precursor_SMILES>
CCCCOCCOCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C12H22O4/c1-4-5-6-14-7-8-15-9-10-16-12(13)11(2)3/h2,4-10H2,1,3H3

> <Precursor_InChIKey>
QGTBRAFPWNISIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.1518

$$$$
BTM00293
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2092    3.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O9/c1-2-18-3-4-19-5-6-20-12-9(15)7(13)8(14)10(21-12)11(16)17/h7-10,12-15H,2-6H2,1H3,(H,16,17)

> <InChIKey>
FZGZFKLORCHJQU-UHFFFAOYSA-N

> <SMILES>
O(CCOCC)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O9

> <Major_Isotope_Mass>
310.126382284

> <ALogP>
-2.0140999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00293

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Ethoxyethoxy)ethanol

> <Precursor_SMILES>
CCOCCOCCO

> <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

> <Precursor_InChIKey>
XXJWXESWEXIICW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0942

$$$$
BTM00294
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.4952   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O6S/c1-2-10-3-4-11-5-6-12-13(7,8)9/h2-6H2,1H3,(H,7,8,9)

> <InChIKey>
SHZTZCQCJCAIBO-UHFFFAOYSA-N

> <SMILES>
O(CCOCC)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O6S

> <Major_Isotope_Mass>
214.05110916799998

> <ALogP>
-0.41819999999999874

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00294

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Ethoxyethoxy)ethanol

> <Precursor_SMILES>
CCOCCOCCO

> <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

> <Precursor_InChIKey>
XXJWXESWEXIICW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0942

$$$$
BTM00295
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.2131    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    3.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H24O9/c1-6(19-3)4-20-7(2)5-21-13-10(16)8(14)9(15)11(22-13)12(17)18/h6-11,13-16H,4-5H2,1-3H3,(H,17,18)

> <InChIKey>
YUJUGUJBVPCZGQ-UHFFFAOYSA-N

> <SMILES>
O(C(COC1OC(C(O)=O)C(C(C1O)O)O)C)CC(OC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H24O9

> <Major_Isotope_Mass>
324.142032348

> <ALogP>
-2.2858999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00295

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Methoxypropoxy)propanol

> <Precursor_SMILES>
COC(C)COC(C)CO

> <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3

> <Precursor_InChIKey>
CUDYYMUUJHLCGZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.1099

$$$$
BTM00296
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H16O6S/c1-6(11-3)4-12-7(2)5-13-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)

> <InChIKey>
VDNIJHHDKIVZRZ-UHFFFAOYSA-N

> <SMILES>
O(C(COS(O)(=O)=O)C)CC(OC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H16O6S

> <Major_Isotope_Mass>
228.06675923199998

> <ALogP>
-0.6900000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00296

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Methoxypropoxy)propanol

> <Precursor_SMILES>
COC(C)COC(C)CO

> <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3

> <Precursor_InChIKey>
CUDYYMUUJHLCGZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
148.1099

$$$$
BTM00297
  CDK     01272321382D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5389    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9531    1.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6515    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463   -0.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526    0.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439    3.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724    5.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6635    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20O8/c19-13-14(20)16(17(22)23)26-18(15(13)21)25-8-7-24-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13-16,18-21H,7-8H2,(H,22,23)

> <InChIKey>
JIWQDSXGWNGXEJ-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=2C(=CC=CC2)C=C1)CCOC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20O8

> <Major_Isotope_Mass>
364.1158176

> <ALogP>
0.6653000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00297

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Naphthalenyloxy)ethanol

> <Precursor_SMILES>
OCCOC1=CC=C2C=CC=CC2=C1

> <Precursor_InChI>
InChI=1S/C12H12O2/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2

> <Precursor_InChIKey>
BQPBZDSDFCDSAO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0837

$$$$
BTM00298
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.5389    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    1.3610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    2.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12O5S/c13-18(14,15)17-8-7-16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,13,14,15)

> <InChIKey>
CCXBUNIBMGVIGP-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12O5S

> <Major_Isotope_Mass>
268.04054448399995

> <ALogP>
2.261199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00298

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2-Naphthalenyloxy)ethanol

> <Precursor_SMILES>
OCCOC1=CC=C2C=CC=CC2=C1

> <Precursor_InChI>
InChI=1S/C12H12O2/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2

> <Precursor_InChIKey>
BQPBZDSDFCDSAO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0837

$$$$
BTM00299
  CDK     01272321382D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.1320   -2.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -1.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -5.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -6.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -7.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612   -5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612   -5.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271   -2.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -7.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -9.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -7.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H19N3O7/c1-9-6-7-13(12(8-9)22-20-10-4-2-3-5-11(10)21-22)28-19-16(25)14(23)15(24)17(29-19)18(26)27/h2-8,14-17,19,23-25H,1H3,(H,26,27)

> <InChIKey>
ITFABNLLZXUIIG-UHFFFAOYSA-N

> <SMILES>
O(C1=C(N2N=C3C=CC=CC3=N2)C=C(C)C=C1)C4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H19N3O7

> <Major_Isotope_Mass>
401.12229994800003

> <ALogP>
1.7614000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00299

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2H-Benzotriazol-2-yl)-4-methylphenol

> <Precursor_SMILES>
CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

> <Precursor_InChIKey>
MCPKSFINULVDNX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
225.0902

$$$$
BTM00300
  CDK     01272321382D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.1320   -2.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -1.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -3.9423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -4.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -2.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H11N3O4S/c1-9-6-7-13(20-21(17,18)19)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8H,1H3,(H,17,18,19)

> <InChIKey>
JVYJRKHHWKRNRD-UHFFFAOYSA-N

> <SMILES>
O(C1=C(N2N=C3C=CC=CC3=N2)C=C(C)C=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H11N3O4S

> <Major_Isotope_Mass>
305.04702683200003

> <ALogP>
3.1707999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00300

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(2H-Benzotriazol-2-yl)-4-methylphenol

> <Precursor_SMILES>
CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

> <Precursor_InChIKey>
MCPKSFINULVDNX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
225.0902

$$$$
BTM00301
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.5452    5.7133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    4.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    5.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    4.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    2.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    1.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    3.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    3.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    4.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -1.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -1.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 14 10  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17ClO9/c1-6-4-7(16)2-3-8(6)23-5-9(17)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,21,22)

> <InChIKey>
DOFBIPXITWGNOX-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(=C(OCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17ClO9

> <Major_Isotope_Mass>
376.056109804

> <ALogP>
0.8729000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00301

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(4-Chloro-2-methylphenoxy)acetic acid

> <Precursor_SMILES>
CC1=C(OCC(O)=O)C=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
200.0240

$$$$
BTM00302
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4438   -1.8753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   -4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -4.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -6.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -6.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -4.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -4.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H12ClNO4/c1-7-4-8(12)2-3-9(7)17-6-10(14)13-5-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)

> <InChIKey>
YQULFTNMDLMCOB-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(=C(OCC(=O)NCC(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H12ClNO4

> <Major_Isotope_Mass>
257.045485544

> <ALogP>
1.8385000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00302

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(4-Chloro-2-methylphenoxy)acetic acid

> <Precursor_SMILES>
CC1=C(OCC(O)=O)C=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

> <Precursor_InChIKey>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
200.0240

$$$$
BTM00303
  CDK     01272321382D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   -2.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234   -0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4272    0.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    0.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7161   -1.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4086   -3.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 17 25  1  0  0  0  0 
 26 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)36-18-10-12(35-26-22(30)20(28)21(29)23(37-26)25(33)34)6-8-16(18)19(15)13-3-1-2-4-14(13)24(31)32/h1-10,20-23,26,28-30H,(H,31,32)(H,33,34)

> <InChIKey>
WYSVEUNZJJQTPV-UHFFFAOYSA-N

> <SMILES>
O=C1C=C2OC3=C(C=CC(=C3)OC4OC(C(O)C(O)C4O)C(O)=O)C(=C2C=C1)C5=C(C(=O)O)C=CC=C5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H20O11

> <Major_Isotope_Mass>
508.10056146

> <ALogP>
2.3725999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00303

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

> <Precursor_InChI>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)

> <Precursor_InChIKey>
YKGGGCXBWXHKIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
332.0684

$$$$
BTM00304
  CDK     01272321382D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    7.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    8.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    9.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718    7.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    8.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844    5.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    8.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    9.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    7.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 17 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(28)6-8-16(18)19(15)13-3-1-2-4-14(13)25(34)37-26-22(31)20(29)21(30)23(36-26)24(32)33/h1-10,20-23,26-27,29-31H,(H,32,33)

> <InChIKey>
KYTOWLNBRXKUCV-UHFFFAOYSA-N

> <SMILES>
O=C1C=C2OC3=C(C=CC(=C3)O)C(=C2C=C1)C4=C(C(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H20O11

> <Major_Isotope_Mass>
508.10056146

> <ALogP>
2.3725999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00304

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

> <Precursor_InChI>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)

> <Precursor_InChIKey>
YKGGGCXBWXHKIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
332.0684

$$$$
BTM00305
  CDK     01272321382D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902    7.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926    5.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 17 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H15NO6/c24-12-5-7-16-18(9-12)29-19-10-13(25)6-8-17(19)21(16)14-3-1-2-4-15(14)22(28)23-11-20(26)27/h1-10,24H,11H2,(H,23,28)(H,26,27)

> <InChIKey>
ONFDLODSRXDNDR-UHFFFAOYSA-N

> <SMILES>
O=C1C=C2OC3=C(C=CC(=C3)O)C(=C2C=C1)C4=C(C(=O)NCC(O)=O)C=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H15NO6

> <Major_Isotope_Mass>
389.0899372

> <ALogP>
3.338200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00305

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

> <Precursor_InChI>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)

> <Precursor_InChIKey>
YKGGGCXBWXHKIZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
332.0684

$$$$
BTM00306
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    5.1983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    1.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3899   -3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -3.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
  7 14  2  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 16  1  0  0  0  0 
  4 17  1  1  0  0  0 
 18  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14?,15?,16?,17?,20?/m1/s1

> <InChIKey>
XRHIELLXTVJOKM-WJFHJZHPSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](C2=CC=3C(=CC(OC)=CC3)C=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H22O9

> <Major_Isotope_Mass>
406.126382284

> <ALogP>
0.9463999999999989

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00306

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(6-Methoxynaphthalen-2-yl)propanoic acid

> <Precursor_SMILES>
COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1

> <Precursor_InChIKey>
CMWTZPSULFXXJA-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0942

$$$$
BTM00307
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
    5.1983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942    0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  6 13  2  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
  3 16  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO4/c1-10(16(20)17-9-15(18)19)11-3-4-13-8-14(21-2)6-5-12(13)7-11/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19)/t10-/m1/s1

> <InChIKey>
WHXDZYJGZCXWCX-SNVBAGLBSA-N

> <SMILES>
O=C([C@@H](C1=CC=2C(=CC(OC)=CC2)C=C1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO4

> <Major_Isotope_Mass>
287.115758024

> <ALogP>
1.9119999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00307

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(6-Methoxynaphthalen-2-yl)propanoic acid

> <Precursor_SMILES>
COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1

> <Precursor_InChIKey>
CMWTZPSULFXXJA-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.0942

$$$$
BTM00308
  CDK     01272321382D

 37 38  0  0  0  0  0  0  0  0999 V2000
   16.0605   -1.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4510   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9593   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498    1.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    3.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0998    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7778    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501    1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896   -2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   -3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4295   -2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5418   -3.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7615   -4.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2704   -4.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3838   -5.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6658   -3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   -3.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5522   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4327   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8288    0.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9467   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8371    0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5463   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0370   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  4  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-18-19-30(22)20-21-36-28-25(33)23(31)24(32)26(37-28)27(34)35/h9-10,23-26,28,31-33H,2-8,11-21H2,1H3,(H,34,35)/b10-9+

> <InChIKey>
SUQUKDPEBLVGFW-MDZDMXLPSA-N

> <SMILES>
O(CCN1C(=NCC1)CCCCCCCC=CCCCCCCCC)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H50N2O7

> <Major_Isotope_Mass>
526.3618019400001

> <ALogP>
-4.862300000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00308

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(8-Heptadecenyl)-2-imidazoline-1-ethanol

> <Precursor_SMILES>
CCCCCCCCC=CCCCCCCCC1=NCCN1CCO

> <Precursor_InChI>
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3

> <Precursor_InChIKey>
WGTDLPBPQKAPMN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
350.3297

$$$$
BTM00309
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.2167   -4.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -6.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -7.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -8.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -9.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563  -10.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -7.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336   -6.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -5.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -6.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135   -5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2257   -4.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535   -5.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657   -4.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1934   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3056   -3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7334   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8456   -3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2733   -3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3855   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180   -3.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -4.6491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -5.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -6.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  4  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-28-29(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,25,26,27)/b10-9+

> <InChIKey>
YFKKUBMYJPNNKX-MDZDMXLPSA-N

> <SMILES>
O(CCN1C(=NCC1)CCCCCCCC=CCCCCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H42N2O4S

> <Major_Isotope_Mass>
430.28652882399996

> <ALogP>
-3.2664000000000035

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00309

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(8-Heptadecenyl)-2-imidazoline-1-ethanol

> <Precursor_SMILES>
CCCCCCCCC=CCCCCCCCC1=NCCN1CCO

> <Precursor_InChI>
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3

> <Precursor_InChIKey>
WGTDLPBPQKAPMN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
350.3297

$$$$
BTM00310
  CDK     01272321382D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -7.4687   11.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687    9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7678    8.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0668    9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3659    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6649    9.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9639    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2630    9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5625    8.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8615    9.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8611   11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5615   11.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   11.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7007   10.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6291   10.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    8.7579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    9.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    7.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    9.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   11.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207    8.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197    9.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207    7.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    6.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    6.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    6.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    7.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    5.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
 20 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C24H36N4O8S/c1-28(2,15-17-6-4-3-5-7-17)11-12-36-22(32)10-13-37-16-19(23(33)26-14-21(30)31)27-20(29)9-8-18(25)24(34)35/h3-7,18-19H,8-16,25H2,1-2H3,(H3-,26,27,29,30,31,33,34,35)/p+1

> <InChIKey>
VZNYUZIIIVSNPU-UHFFFAOYSA-O

> <SMILES>
O=C(OCC[N+](CC1=CC=CC=C1)(C)C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H37N4O8S

> <Major_Isotope_Mass>
541.233210144

> <ALogP>
-2.241100000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00310

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Acryloyloxy)-N-benzyl-N,N-dimethylethanaminium

> <Precursor_SMILES>
C[N+](C)(CCOC(=O)C=C)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C14H20NO2/c1-4-14(16)17-11-10-15(2,3)12-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3/q+1

> <Precursor_InChIKey>
CQLNQGQDXMGDBC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.1494

$$$$
BTM00311
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.6678    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    0.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    5.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    4.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    5.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    2.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -1.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO7/c1-12(2,13(3)4)5-19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,14-16H,5H2,1-4H3,(H,17,18)

> <InChIKey>
VRXRXZMXXXETQA-UHFFFAOYSA-N

> <SMILES>
O(CC(N(C)C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO7

> <Major_Isotope_Mass>
293.147452076

> <ALogP>
-1.2814999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00311

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Dimethylamino)-2-methylpropan-1-ol

> <Precursor_SMILES>
CN(C)C(C)(C)CO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3

> <Precursor_InChIKey>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM00312
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.3877   -2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -2.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -3.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    2.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -4.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -3.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C12H23NO7/c1-12(2,5-14)13(3,4)10-8(17)6(15)7(16)9(20-10)11(18)19/h6-10,14-17H,5H2,1-4H3/p+1

> <InChIKey>
QFOWIAZFGBTYGI-UHFFFAOYSA-O

> <SMILES>
OCC([N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24NO7

> <Major_Isotope_Mass>
294.155277108

> <ALogP>
-3.0447999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00312

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Dimethylamino)-2-methylpropan-1-ol

> <Precursor_SMILES>
CN(C)C(C)(C)CO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3

> <Precursor_InChIKey>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM00313
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H15NO4S/c1-6(2,7(3)4)5-11-12(8,9)10/h5H2,1-4H3,(H,8,9,10)

> <InChIKey>
BNWYEPIPOVIQAZ-UHFFFAOYSA-N

> <SMILES>
O(CC(N(C)C)(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H15NO4S

> <Major_Isotope_Mass>
197.07217895999997

> <ALogP>
0.3143999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00313

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Dimethylamino)-2-methylpropan-1-ol

> <Precursor_SMILES>
CN(C)C(C)(C)CO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3

> <Precursor_InChIKey>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM00314
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5734   -5.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -3.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -4.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -5.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -4.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    0.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    0.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -5.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -4.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8204   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17  6  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C14H23NO8/c1-7(2)14(21)22-6-5-15(3,4)12-10(18)8(16)9(17)11(23-12)13(19)20/h8-12,16-18H,1,5-6H2,2-4H3/p+1

> <InChIKey>
OSJGPYCBQQILOM-UHFFFAOYSA-O

> <SMILES>
O=C(OCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H24NO8

> <Major_Isotope_Mass>
334.150191728

> <ALogP>
-2.104200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00314

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Dimethylamino)ethyl methacrylate

> <Precursor_SMILES>
CN(C)CCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3

> <Precursor_InChIKey>
JKNCOURZONDCGV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
157.1102

$$$$
BTM00315
  CDK     01272321382D

 31 30  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32N4O8S/c1-11(18(29)30-7-6-22(2)3)9-31-10-13(16(26)20-8-15(24)25)21-14(23)5-4-12(19)17(27)28/h11-13H,4-10,19H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

> <InChIKey>
VOKCUUMWIJSAJR-UHFFFAOYSA-N

> <SMILES>
O=C(OCCN(C)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32N4O8S

> <Major_Isotope_Mass>
464.194084984

> <ALogP>
-2.2097999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00315

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Dimethylamino)ethyl methacrylate

> <Precursor_SMILES>
CN(C)CCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3

> <Precursor_InChIKey>
JKNCOURZONDCGV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
157.1102

$$$$
BTM00316
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1879    3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082    3.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    5.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    4.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996    3.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O9/c1-11(2-12,3-13)4-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h5-8,10,12-16H,2-4H2,1H3,(H,17,18)

> <InChIKey>
ALBOVCIDKXERKD-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O9

> <Major_Isotope_Mass>
296.11073222

> <ALogP>
-2.718599999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00316

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)-2-methyl-1,3-propanediol

> <Precursor_SMILES>
CC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3

> <Precursor_InChIKey>
QXJQHYBHAIHNGG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0786

$$$$
BTM00317
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5981    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.4095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O6S/c1-5(2-6,3-7)4-11-12(8,9)10/h6-7H,2-4H2,1H3,(H,8,9,10)

> <InChIKey>
ZSZPYIVDTHJUIS-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O6S

> <Major_Isotope_Mass>
200.03545910399998

> <ALogP>
-1.1227000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00317

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)-2-methyl-1,3-propanediol

> <Precursor_SMILES>
CC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3

> <Precursor_InChIKey>
QXJQHYBHAIHNGG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0786

$$$$
BTM00318
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9678    5.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    4.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    4.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082    3.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    4.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    4.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996    3.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C10H17NO11/c12-1-10(2-13,11(19)20)3-21-9-6(16)4(14)5(15)7(22-9)8(17)18/h4-7,9,12-16H,1-3H2,(H,17,18)

> <InChIKey>
VRSGXCLLRLGQNL-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C(CO)(CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17NO11

> <Major_Isotope_Mass>
327.080160364

> <ALogP>
-2.6156000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00318

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)-2-nitro-1,3-propanediol

> <Precursor_SMILES>
OCC(CO)(CO)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

> <Precursor_InChIKey>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0480

$$$$
BTM00319
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -0.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.0586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    2.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    2.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C4H9NO8S/c6-1-4(2-7,5(8)9)3-13-14(10,11)12/h6-7H,1-3H2,(H,10,11,12)

> <InChIKey>
TYJRHQPHXAJYJY-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C(CO)(CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H9NO8S

> <Major_Isotope_Mass>
231.004887248

> <ALogP>
-1.0197000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00319

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Hydroxymethyl)-2-nitro-1,3-propanediol

> <Precursor_SMILES>
OCC(CO)(CO)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

> <Precursor_InChIKey>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0480

$$$$
BTM00320
  CDK     01272321382D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.5552    4.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    7.2371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5448    7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    5.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    8.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    7.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    7.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    7.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    5.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7545    4.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3419    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    7.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    7.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    8.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    2.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O10/c1-2-3-4-5-6-7-8-10(16(23)24)9-11(19)27-18-14(22)12(20)13(21)15(28-18)17(25)26/h2,10,12-15,18,20-22H,1,3-9H2,(H,23,24)(H,25,26)/t10-,12?,13?,14?,15?,18?/m0/s1

> <InChIKey>
IQJHASLJLHXXSL-AKAABVCDSA-N

> <SMILES>
O=C(O)[C@H](CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O10

> <Major_Isotope_Mass>
404.16824709599996

> <ALogP>
-2.3249999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00320

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Oct-7-en-1-yl)butanedioic acid

> <Precursor_SMILES>
OC(=O)CC(CCCCCCC=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)/t10-/m0/s1

> <Precursor_InChIKey>
OFVPQIROYJTTQC-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00321
  CDK     01272321382D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.9526    5.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O10/c1-2-3-4-5-6-7-8-10(9-11(19)20)17(26)28-18-14(23)12(21)13(22)15(27-18)16(24)25/h2,10,12-15,18,21-23H,1,3-9H2,(H,19,20)(H,24,25)/t10-,12?,13?,14?,15?,18?/m0/s1

> <InChIKey>
RSNZUJHBAOWNEP-AKAABVCDSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](CC(=O)O)CCCCCCC=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O10

> <Major_Isotope_Mass>
404.16824709599996

> <ALogP>
-2.3249999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00321

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Oct-7-en-1-yl)butanedioic acid

> <Precursor_SMILES>
OC(=O)CC(CCCCCCC=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)/t10-/m0/s1

> <Precursor_InChIKey>
OFVPQIROYJTTQC-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00322
  CDK     01272321382D

 20 19  0  0  1  0  0  0  0  0999 V2000
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO5/c1-2-3-4-5-6-7-8-11(14(19)20)9-12(16)15-10-13(17)18/h2,11H,1,3-10H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1

> <InChIKey>
DJFPJUWMDULSNK-NSHDSACASA-N

> <SMILES>
O=C(O)[C@H](CC(=O)NCC(O)=O)CCCCCCC=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO5

> <Major_Isotope_Mass>
285.157622836

> <ALogP>
-1.3594

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00322

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Oct-7-en-1-yl)butanedioic acid

> <Precursor_SMILES>
OC(=O)CC(CCCCCCC=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)/t10-/m0/s1

> <Precursor_InChIKey>
OFVPQIROYJTTQC-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00323
  CDK     01272321382D

 20 19  0  0  1  0  0  0  0  0999 V2000
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23NO5/c1-2-3-4-5-6-7-8-11(9-12(16)17)14(20)15-10-13(18)19/h2,11H,1,3-10H2,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1

> <InChIKey>
FWYSCVNWLUOCDK-NSHDSACASA-N

> <SMILES>
O=C([C@H](CC(=O)O)CCCCCCC=C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23NO5

> <Major_Isotope_Mass>
285.157622836

> <ALogP>
-1.3594

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00323

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Oct-7-en-1-yl)butanedioic acid

> <Precursor_SMILES>
OC(=O)CC(CCCCCCC=C)C(O)=O

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)/t10-/m0/s1

> <Precursor_InChIKey>
OFVPQIROYJTTQC-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00324
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.1963    6.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    8.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    9.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    9.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    8.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    6.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    6.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    6.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    6.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951    6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1965    6.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932    6.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7946    6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    9.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   10.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   11.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   10.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    8.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    6.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3896    6.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6866    6.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993    9.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796    9.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   10.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    4.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3979    3.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H30O9/c1-2-3-4-5-6-9-12-28-14-11-8-7-10-13(14)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h7-8,10-11,15-18,21-24H,2-6,9,12H2,1H3,(H,25,26)

> <InChIKey>
PIRDJJACFRNNRI-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(OCCCCCCCC)C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H30O9

> <Major_Isotope_Mass>
426.18898254

> <ALogP>
-2.014899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00324

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Octyloxy)benzoic acid

> <Precursor_SMILES>
CCCCCCCCOC1=CC=CC=C1C(O)=O

> <Precursor_InChI>
InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)

> <Precursor_InChIKey>
VSDNNWKISVRDNT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.1568

$$$$
BTM00325
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8698   -4.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675   -8.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673   -6.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   -5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679   -4.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  3 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H25NO4/c1-2-3-4-5-6-9-12-22-15-11-8-7-10-14(15)17(21)18-13-16(19)20/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,18,21)(H,19,20)

> <InChIKey>
MONIBWJWTIDTKS-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(OCCCCCCCC)C=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H25NO4

> <Major_Isotope_Mass>
307.17835828000005

> <ALogP>
-1.049299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00325

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Octyloxy)benzoic acid

> <Precursor_SMILES>
CCCCCCCCOC1=CC=CC=C1C(O)=O

> <Precursor_InChI>
InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)

> <Precursor_InChIKey>
VSDNNWKISVRDNT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.1568

$$$$
BTM00326
  CDK     01272321382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.3400    1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.0029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -1.2918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -3.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  2  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C10H9N2S3/c1-15(6-11)7-13-10-12-8-4-2-3-5-9(8)14-10/h2-5H,7H2,1H3/q+1

> <InChIKey>
ZCWPMGZSDTZMMS-UHFFFAOYSA-N

> <SMILES>
S1C(SC[S+](C#N)C)=NC2=C1C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H9N2S3

> <Major_Isotope_Mass>
252.992786288

> <ALogP>
3.1377

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00326

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Thiocyanomethylthio)benzothiazole

> <Precursor_SMILES>
N#CSCSC1=NC2=CC=CC=C2S1

> <Precursor_InChI>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

> <Precursor_InChIKey>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.9693

$$$$
BTM00327
  CDK     01272321382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.3400    1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.0029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -1.2918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -3.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  2  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
M  CHG  1   3   1
M  END
> <InChI>
InChI=1S/C10H9N2S3/c1-15(7-13-6-11)10-12-8-4-2-3-5-9(8)14-10/h2-5H,7H2,1H3/q+1

> <InChIKey>
NAZULEOXUPFCAH-UHFFFAOYSA-N

> <SMILES>
S1C([S+](CSC#N)C)=NC2=C1C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H9N2S3

> <Major_Isotope_Mass>
252.992786288

> <ALogP>
3.1377

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00327

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
2-(Thiocyanomethylthio)benzothiazole

> <Precursor_SMILES>
N#CSCSC1=NC2=CC=CC=C2S1

> <Precursor_InChI>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

> <Precursor_InChIKey>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
237.9693

$$$$
BTM00328
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7948    0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -0.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    4.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    5.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H21NO8/c1-2-11(12,3-13)4-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h5-8,10,13-16H,2-4,12H2,1H3,(H,17,18)

> <InChIKey>
UQXPZXBBZYTSFA-UHFFFAOYSA-N

> <SMILES>
O(CC(N)(CO)CC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H21NO8

> <Major_Isotope_Mass>
295.126716632

> <ALogP>
-3.8135999999999983

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00328

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-2-ethyl-1,3-propanediol

> <Precursor_SMILES>
CCC(N)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3

> <Precursor_InChIKey>
IOAOAKDONABGPZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0946

$$$$
BTM00329
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H13NO5S/c1-2-5(6,3-7)4-11-12(8,9)10/h7H,2-4,6H2,1H3,(H,8,9,10)

> <InChIKey>
WVTALSDHIRQAAR-UHFFFAOYSA-N

> <SMILES>
O(CC(N)(CO)CC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H13NO5S

> <Major_Isotope_Mass>
199.05144351599998

> <ALogP>
-2.2177

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00329

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-2-ethyl-1,3-propanediol

> <Precursor_SMILES>
CCC(N)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3

> <Precursor_InChIKey>
IOAOAKDONABGPZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0946

$$$$
BTM00330
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.9081    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    4.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    2.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  12   1
M  CHG  1  14  -1
M  END
> <InChI>
InChI=1S/C12H13N3O11/c13-4-1-3(14(21)22)2-5(15(23)24)9(4)25-12-8(18)6(16)7(17)10(26-12)11(19)20/h1-2,6-8,10,12,16-18H,13H2,(H,19,20)

> <InChIKey>
HVKRJMQNXKTOLH-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(N)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13N3O11

> <Major_Isotope_Mass>
375.05500823600005

> <ALogP>
0.3688000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00330

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4,6-dinitrophenol

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

> <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
199.0229

$$$$
BTM00331
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0022   -7.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -6.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -5.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -7.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  12   1
M  CHG  1  14  -1
M  END
> <InChI>
InChI=1S/C12H13N3O11/c16-6-4(1-3(14(22)23)2-5(6)15(24)25)13-11-9(19)7(17)8(18)10(26-11)12(20)21/h1-2,7-11,13,16-19H,(H,20,21)

> <InChIKey>
RCYSZSHQFHQDNQ-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(O)C(NC2OC(C(O)C(O)C2O)C(O)=O)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13N3O11

> <Major_Isotope_Mass>
375.05500823600005

> <ALogP>
0.6731000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00331

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4,6-dinitrophenol

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

> <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
199.0229

$$$$
BTM00332
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.2299   -2.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -0.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    2.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    3.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -0.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    4.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    3.8608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    3.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    5.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  6  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  12   1
M  CHG  1  14  -1
M  END
> <InChI>
InChI=1S/C6H5N3O8S/c7-4-1-3(8(10)11)2-5(9(12)13)6(4)17-18(14,15)16/h1-2H,7H2,(H,14,15,16)

> <InChIKey>
TWVPKSMGKKFLDG-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(OS(O)(=O)=O)C(N)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H5N3O8S

> <Major_Isotope_Mass>
278.97973512

> <ALogP>
1.7782

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00332

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4,6-dinitrophenol

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

> <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
199.0229

$$$$
BTM00333
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.1970   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  12   1
M  CHG  1  14  -1
M  END
> <InChI>
InChI=1S/C8H7N3O6/c1-4(12)9-6-2-5(10(14)15)3-7(8(6)13)11(16)17/h2-3,13H,1H3,(H,9,12)

> <InChIKey>
RMWYWQJCJOEMTR-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(O)C(NC(=O)C)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7N3O6

> <Major_Isotope_Mass>
241.03348494399998

> <ALogP>
2.1416

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00333

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4,6-dinitrophenol

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

> <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
199.0229

$$$$
BTM00333
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.1970   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  12   1
M  CHG  1  14  -1
M  END
> <InChI>
InChI=1S/C8H7N3O6/c1-4(12)9-6-2-5(10(14)15)3-7(8(6)13)11(16)17/h2-3,13H,1H3,(H,9,12)

> <InChIKey>
RMWYWQJCJOEMTR-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(O)C(NC(=O)C)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7N3O6

> <Major_Isotope_Mass>
241.03348494399998

> <ALogP>
2.1416

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00333

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-4,6-dinitrophenol

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

> <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
199.0229

$$$$
BTM00334
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.2980   -3.7512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0958   -3.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -6.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -6.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19ClN2O7/c1-5-3-6(16)4-7(13(22)17-2)8(5)18-14-11(21)9(19)10(20)12(25-14)15(23)24/h3-4,9-12,14,18-21H,1-2H3,(H,17,22)(H,23,24)

> <InChIKey>
GXUJCLHJIWOUNV-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)C)C(=O)NC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19ClN2O7

> <Major_Isotope_Mass>
374.08807862799995

> <ALogP>
0.3119000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00334

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-5-chloro-N,3-dimethylbenzamide

> <Precursor_SMILES>
CNC(=O)C1=C(N)C(C)=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C9H11ClN2O/c1-5-3-6(10)4-7(8(5)11)9(13)12-2/h3-4H,11H2,1-2H3,(H,12,13)

> <Precursor_InChIKey>
WOBVZGBINMTNKL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.0559

$$$$
BTM00335
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.5730    2.0632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -0.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -3.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -3.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13ClN2O2/c1-6-4-8(12)5-9(11(16)13-3)10(6)14-7(2)15/h4-5H,1-3H3,(H,13,16)(H,14,15)

> <InChIKey>
IPBYFXRGMSJMIA-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(=C(NC(=O)C)C(=C1)C)C(=O)NC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13ClN2O2

> <Major_Isotope_Mass>
240.066555336

> <ALogP>
1.7803999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00335

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-5-chloro-N,3-dimethylbenzamide

> <Precursor_SMILES>
CNC(=O)C1=C(N)C(C)=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C9H11ClN2O/c1-5-3-6(10)4-7(8(5)11)9(13)12-2/h3-4H,11H2,1-2H3,(H,12,13)

> <Precursor_InChIKey>
WOBVZGBINMTNKL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.0559

$$$$
BTM00335
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.5730    2.0632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -0.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -3.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -3.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H13ClN2O2/c1-6-4-8(12)5-9(11(16)13-3)10(6)14-7(2)15/h4-5H,1-3H3,(H,13,16)(H,14,15)

> <InChIKey>
IPBYFXRGMSJMIA-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(=C(NC(=O)C)C(=C1)C)C(=O)NC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13ClN2O2

> <Major_Isotope_Mass>
240.066555336

> <ALogP>
1.7803999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00335

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-5-chloro-N,3-dimethylbenzamide

> <Precursor_SMILES>
CNC(=O)C1=C(N)C(C)=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C9H11ClN2O/c1-5-3-6(10)4-7(8(5)11)9(13)12-2/h3-4H,11H2,1-2H3,(H,12,13)

> <Precursor_InChIKey>
WOBVZGBINMTNKL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.0559

$$$$
BTM00336
  CDK     01272321382D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.2800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -0.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    1.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    3.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179    0.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    5.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    4.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N2O6S/c1-3-2-11-10(19-3)12-8-6(15)4(13)5(14)7(18-8)9(16)17/h2,4-8,13-15H,1H3,(H,11,12)(H,16,17)

> <InChIKey>
UNLSVDLCTVYKDC-UHFFFAOYSA-N

> <SMILES>
S1C(=NC=C1C)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N2O6S

> <Major_Isotope_Mass>
290.057257168

> <ALogP>
-0.8422000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00336

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-5-methyl-thiazole

> <Precursor_SMILES>
CC1=CN=C(N)S1

> <Precursor_InChI>
InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)

> <Precursor_InChIKey>
GUABFMPMKJGSBQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
114.0251

$$$$
BTM00337
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.6491   -2.6253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -4.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    0.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    0.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -4.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -4.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO9S/c1-5-2-3-6(7(4-5)24(20,21)22)14-12-10(17)8(15)9(16)11(23-12)13(18)19/h2-4,8-12,14-17H,1H3,(H,18,19)(H,20,21,22)

> <InChIKey>
LJCCJEXCWMATEM-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO9S

> <Major_Isotope_Mass>
363.06240212399996

> <ALogP>
-0.4112999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00337

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-5-methylbenzenesulfonic acid

> <Precursor_SMILES>
CC1=CC=C(N)C(=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

> <Precursor_InChIKey>
LTPSRQRIPCVMKQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0303

$$$$
BTM00338
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2995    3.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO4S/c1-6-3-4-8(10-7(2)11)9(5-6)15(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)

> <InChIKey>
LSAFNLNBUKNRFY-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO4S

> <Major_Isotope_Mass>
229.040878832

> <ALogP>
1.057199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00338

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-5-methylbenzenesulfonic acid

> <Precursor_SMILES>
CC1=CC=C(N)C(=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

> <Precursor_InChIKey>
LTPSRQRIPCVMKQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0303

$$$$
BTM00338
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2995    3.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    2.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO4S/c1-6-3-4-8(10-7(2)11)9(5-6)15(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)

> <InChIKey>
LSAFNLNBUKNRFY-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO4S

> <Major_Isotope_Mass>
229.040878832

> <ALogP>
1.057199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00338

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Amino-5-methylbenzenesulfonic acid

> <Precursor_SMILES>
CC1=CC=C(N)C(=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

> <Precursor_InChIKey>
LTPSRQRIPCVMKQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0303

$$$$
BTM00339
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.0002   -2.9996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -3.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -6.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -6.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -4.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -7.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO12S2/c14-7-8(15)10(12(17)18)25-11(9(7)16)13-5-3-4(26(19,20)21)1-2-6(5)27(22,23)24/h1-3,7-11,13-16H,(H,17,18)(H,19,20,21)(H,22,23,24)

> <InChIKey>
WRRPTQZYTHUFAK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C(S(=O)(=O)O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO12S2

> <Major_Isotope_Mass>
429.00356691999997

> <ALogP>
-1.5079000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00339

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Aminobenzene-1,4-disulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC=C1S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

> <Precursor_InChIKey>
LDCCBULMAFILCT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.9714

$$$$
BTM00340
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO7S2/c1-5(10)9-7-4-6(17(11,12)13)2-3-8(7)18(14,15)16/h2-4H,1H3,(H,9,10)(H,11,12,13)(H,14,15,16)

> <InChIKey>
ZOPRMMYDFDQCMZ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC(=O)C)C=C(S(=O)(=O)O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO7S2

> <Major_Isotope_Mass>
294.98204362800004

> <ALogP>
-0.03940000000000077

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00340

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Aminobenzene-1,4-disulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC=C1S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

> <Precursor_InChIKey>
LDCCBULMAFILCT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.9714

$$$$
BTM00340
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO7S2/c1-5(10)9-7-4-6(17(11,12)13)2-3-8(7)18(14,15)16/h2-4H,1H3,(H,9,10)(H,11,12,13)(H,14,15,16)

> <InChIKey>
ZOPRMMYDFDQCMZ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC(=O)C)C=C(S(=O)(=O)O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO7S2

> <Major_Isotope_Mass>
294.98204362800004

> <ALogP>
-0.03940000000000077

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00340

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Aminobenzene-1,4-disulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC=C1S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

> <Precursor_InChIKey>
LDCCBULMAFILCT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.9714

$$$$
BTM00341
  CDK     01272321382D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.9992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7616    1.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6952    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940    2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8878    8.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5912    7.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2897    8.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5962    6.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2990    5.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2933    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5860    3.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5916    1.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9018    3.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2056    3.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8889    5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1835    6.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 22 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 17 37  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 31  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H31N3O14S2/c1-12-9-14(10-18(13(12)2)48(41,42)32-7-8-46-30-27(38)25(36)26(37)28(47-30)29(39)40)33-17-11-19(49(43,44)45)22(31)21-20(17)23(34)15-5-3-4-6-16(15)24(21)35/h3-6,9-11,25-28,30,32-33,36-38H,7-8,31H2,1-2H3,(H,39,40)(H,43,44,45)

> <InChIKey>
NRIPKJUWAFCSDG-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N)C=2C(=O)C3=C(C=CC=C3)C(C2C(=C1)NC4=CC(S(=O)(=O)NCCOC5OC(C(O)=O)C(C(C5O)O)O)=C(C)C(=C4)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H31N3O14S2

> <Major_Isotope_Mass>
721.124744672

> <ALogP>
1.1414999999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00341

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[3-[[(2-hydroxyethyl)amino]sulfonyl]-4,5-dimethylphenyl]amino]-9,10-dioxo-

> <Precursor_SMILES>
CC1=CC(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)=CC(=C1C)S(=O)(=O)NCCO

> <Precursor_InChI>
InChI=1S/C24H23N3O8S2/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35)

> <Precursor_InChIKey>
SEXIHYPFEOARHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
545.0926

$$$$
BTM00342
  CDK     01272321382D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.9992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7616    1.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3969    5.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3974    7.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6960    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9959    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9957    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2945    0.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6956    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6953   -0.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3957    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0966    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2949    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5940    2.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2949    5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 22 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 17 37  2  0  0  0  0 
 28 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H32N3O14S2/c1-12-9-14(10-18(13(12)2)48(42,43)33(7-8-34)29-27(39)25(37)26(38)28(47-29)30(40)41)32-17-11-19(49(44,45)46)22(31)21-20(17)23(35)15-5-3-4-6-16(15)24(21)36/h3-6,9-11,25-29,32-34,37-39H,7-8,31H2,1-2H3,(H,40,41)(H,44,45,46)

> <InChIKey>
DDJLOVXKYFHRBG-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N)C=2C(=O)C3=C(C=CC=C3)C(C2C(=C1)NC4=CC(S(=O)(=O)[NH](CCO)C5OC(C(O)C(O)C5O)C(O)=O)=C(C)C(=C4)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H32N3O14S2

> <Major_Isotope_Mass>
722.1325697039999

> <ALogP>
0.8353000000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00342

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[3-[[(2-hydroxyethyl)amino]sulfonyl]-4,5-dimethylphenyl]amino]-9,10-dioxo-

> <Precursor_SMILES>
CC1=CC(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)=CC(=C1C)S(=O)(=O)NCCO

> <Precursor_InChI>
InChI=1S/C24H23N3O8S2/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35)

> <Precursor_InChIKey>
SEXIHYPFEOARHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
545.0926

$$$$
BTM00343
  CDK     01272321382D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.9992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7616    1.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6952    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940    2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 22 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 17 37  2  0  0  0  0 
  7 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H31N3O14S2/c1-12-9-14(10-18(13(12)2)48(42,43)31-7-8-34)32-17-11-19(49(44,45)46)22(33-29-27(39)25(37)26(38)28(47-29)30(40)41)21-20(17)23(35)15-5-3-4-6-16(15)24(21)36/h3-6,9-11,25-29,31-34,37-39H,7-8H2,1-2H3,(H,40,41)(H,44,45,46)

> <InChIKey>
IIDBHYRQZAMJND-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=3C(=O)C4=C(C=CC=C4)C(C3C(=C1)NC5=CC(S(=O)(=O)NCCO)=C(C)C(=C5)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H31N3O14S2

> <Major_Isotope_Mass>
721.124744672

> <ALogP>
1.2882999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00343

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[3-[[(2-hydroxyethyl)amino]sulfonyl]-4,5-dimethylphenyl]amino]-9,10-dioxo-

> <Precursor_SMILES>
CC1=CC(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)=CC(=C1C)S(=O)(=O)NCCO

> <Precursor_InChI>
InChI=1S/C24H23N3O8S2/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35)

> <Precursor_InChIKey>
SEXIHYPFEOARHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
545.0926

$$$$
BTM00344
  CDK     01272321382D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.9992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7616    1.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6952    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940    2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5921    2.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2933    3.7471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3295    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2578    4.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 22 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 17 37  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  2  0  0  0  0 
 39 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H23N3O11S3/c1-12-9-14(10-18(13(12)2)39(30,31)26-7-8-38-41(35,36)37)27-17-11-19(40(32,33)34)22(25)21-20(17)23(28)15-5-3-4-6-16(15)24(21)29/h3-6,9-11,26-27H,7-8,25H2,1-2H3,(H,32,33,34)(H,35,36,37)

> <InChIKey>
HNVLCKWNQCMBCC-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N)C=2C(=O)C3=C(C=CC=C3)C(C2C(=C1)NC4=CC(S(=O)(=O)NCCOS(O)(=O)=O)=C(C)C(=C4)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H23N3O11S3

> <Major_Isotope_Mass>
625.0494715560001

> <ALogP>
2.737400000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00344

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[3-[[(2-hydroxyethyl)amino]sulfonyl]-4,5-dimethylphenyl]amino]-9,10-dioxo-

> <Precursor_SMILES>
CC1=CC(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)=CC(=C1C)S(=O)(=O)NCCO

> <Precursor_InChI>
InChI=1S/C24H23N3O8S2/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35)

> <Precursor_InChIKey>
SEXIHYPFEOARHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
545.0926

$$$$
BTM00345
  CDK     01272321382D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.9992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7616    1.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6952    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9940    2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 22 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 17 37  2  0  0  0  0 
  7 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H25N3O9S2/c1-13-10-16(11-20(14(13)2)39(34,35)27-8-9-30)29-19-12-21(40(36,37)38)24(28-15(3)31)23-22(19)25(32)17-6-4-5-7-18(17)26(23)33/h4-7,10-12,27,29-30H,8-9H2,1-3H3,(H,28,31)(H,36,37,38)

> <InChIKey>
FROHAPXBSUSGCB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC(=O)C)C=2C(=O)C3=C(C=CC=C3)C(C2C(=C1)NC4=CC(S(=O)(=O)NCCO)=C(C)C(=C4)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H25N3O9S2

> <Major_Isotope_Mass>
587.1032213800002

> <ALogP>
2.756799999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00345

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[3-[[(2-hydroxyethyl)amino]sulfonyl]-4,5-dimethylphenyl]amino]-9,10-dioxo-

> <Precursor_SMILES>
CC1=CC(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)=CC(=C1C)S(=O)(=O)NCCO

> <Precursor_InChI>
InChI=1S/C24H23N3O8S2/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35)

> <Precursor_InChIKey>
SEXIHYPFEOARHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
545.0926

$$$$
BTM00346
  CDK     01272321382D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976    5.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7974   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 22 31  1  0  0  0  0 
 17 32  2  0  0  0  0 
  7 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H25N3O12S/c1-11(32)29-12-5-4-6-13(9-12)30-16-10-17(44(40,41)42)20(31-27-25(37)23(35)24(36)26(43-27)28(38)39)19-18(16)21(33)14-7-2-3-8-15(14)22(19)34/h2-10,23-27,30-31,35-37H,1H3,(H,29,32)(H,38,39)(H,40,41,42)

> <InChIKey>
RNRUJJVVLHTISN-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=3C(=O)C4=C(C=CC=C4)C(C3C(=C1)NC5=CC(NC(=O)C)=CC=C5)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H25N3O12S

> <Major_Isotope_Mass>
627.11589424

> <ALogP>
1.1098000000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00346

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Anthracenesulfonic acid, 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxo-

> <Precursor_SMILES>
CC(=O)NC1=CC=CC(NC2=CC(=C(N)C3=C2C(=O)C2=C(C=CC=C2)C3=O)S(O)(=O)=O)=C1

> <Precursor_InChI>
InChI=1S/C22H17N3O6S/c1-11(26)24-12-5-4-6-13(9-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-7-2-3-8-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)

> <Precursor_InChIKey>
TXLJHCHWQDGXMM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
451.0838

$$$$
BTM00347
  CDK     01272321382D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978    2.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976    5.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 24 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 22 31  1  0  0  0  0 
 17 32  2  0  0  0  0 
  7 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H19N3O7S/c1-12(28)25-14-6-5-7-15(10-14)27-18-11-19(35(32,33)34)22(26-13(2)29)21-20(18)23(30)16-8-3-4-9-17(16)24(21)31/h3-11,27H,1-2H3,(H,25,28)(H,26,29)(H,32,33,34)

> <InChIKey>
BBCPRYSEUPEARM-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC(=O)C)C=2C(=O)C3=C(C=CC=C3)C(C2C(=C1)NC4=CC(NC(=O)C)=CC=C4)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H19N3O7S

> <Major_Isotope_Mass>
493.09437094800006

> <ALogP>
2.5782999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00347

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Anthracenesulfonic acid, 4-[[3-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxo-

> <Precursor_SMILES>
CC(=O)NC1=CC=CC(NC2=CC(=C(N)C3=C2C(=O)C2=C(C=CC=C2)C3=O)S(O)(=O)=O)=C1

> <Precursor_InChI>
InChI=1S/C22H17N3O6S/c1-11(26)24-12-5-4-6-13(9-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-7-2-3-8-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)

> <Precursor_InChIKey>
TXLJHCHWQDGXMM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
451.0838

$$$$
BTM00348
  CDK     01272321382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.5958   -1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    1.0802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0944    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6925    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    2.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2905    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5884    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5862   -1.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8886    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1865    0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8909    2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3968    3.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3991    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6993    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7015    7.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9972    4.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H39N3O8S/c1-13(22(34)35-17-9-14-7-8-24(17,4)23(14,2)3)11-36-12-16(20(31)26-10-19(29)30)27-18(28)6-5-15(25)21(32)33/h13-17H,5-12,25H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

> <InChIKey>
VVDYNGHODSDSIE-UHFFFAOYSA-N

> <SMILES>
O=C(OC1C2(C(C)(C)C(C1)CC2)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H39N3O8S

> <Major_Isotope_Mass>
529.245786208

> <ALogP>
-1.0473000000000015

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00348

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Bornyl methacrylate

> <Precursor_SMILES>
[H]C12CCC(C)(C(C1)OC(=O)C(C)=C)C2(C)C

> <Precursor_InChI>
InChI=1S/C14H22O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,1,6-8H2,2-5H3

> <Precursor_InChIKey>
IAXXETNIOYFMLW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.1619

$$$$
BTM00349
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  4  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O10/c1-19-4(12)2-3-5(13)20-11-8(16)6(14)7(15)9(21-11)10(17)18/h2-3,6-9,11,14-16H,1H3,(H,17,18)/b3-2+

> <InChIKey>
VWVMWIILVHVURD-NSCUHMNNSA-N

> <SMILES>
O=C(OC)C=CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O10

> <Major_Isotope_Mass>
306.05869664799997

> <ALogP>
-1.7763999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00349

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Butenedioic acid methyl ester

> <Precursor_SMILES>
COC(=O)C=CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)

> <Precursor_InChIKey>
NKHAVTQWNUWKEO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM00350
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H23N3O10S/c1-28-15(27)9(4-11(20)21)29-6-8(13(24)17-5-12(22)23)18-10(19)3-2-7(16)14(25)26/h7-9H,2-6,16H2,1H3,(H,17,24)(H,18,19)(H,20,21)(H,22,23)(H,25,26)

> <InChIKey>
TUAUPLIPNVAEFK-UHFFFAOYSA-N

> <SMILES>
O=C(OC)C(CC(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H23N3O10S

> <Major_Isotope_Mass>
437.110414936

> <ALogP>
-3.0170000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00350

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Butenedioic acid methyl ester

> <Precursor_SMILES>
COC(=O)C=CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)

> <Precursor_InChIKey>
NKHAVTQWNUWKEO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM00351
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  4  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H9NO5/c1-13-7(12)3-2-5(9)8-4-6(10)11/h2-3H,4H2,1H3,(H,8,9)(H,10,11)/b3-2+

> <InChIKey>
JXIXEFLAMUKNPM-NSCUHMNNSA-N

> <SMILES>
O=C(OC)C=CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H9NO5

> <Major_Isotope_Mass>
187.04807238799998

> <ALogP>
-0.8108000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00351

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Butenedioic acid methyl ester

> <Precursor_SMILES>
COC(=O)C=CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)

> <Precursor_InChIKey>
NKHAVTQWNUWKEO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0266

$$$$
BTM00352
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
    4.2131    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  1  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H24O8/c1-3-4-5-19-7(2)6-20-13-10(16)8(14)9(15)11(21-13)12(17)18/h7-11,13-16H,3-6H2,1-2H3,(H,17,18)/t7-,8?,9?,10?,11?,13?/m0/s1

> <InChIKey>
NIJCTWMJHCTNBR-UJPKHONOSA-N

> <SMILES>
O([C@H](COC1OC(C(O)=O)C(C(C1O)O)O)C)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H24O8

> <Major_Isotope_Mass>
308.147117728

> <ALogP>
-2.7596999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00352

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Butoxy-1-propanol

> <Precursor_SMILES>
CCCCOC(C)CO

> <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-7(2)6-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

> <Precursor_InChIKey>
WGKZYJXRTIPTCV-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.1150

$$$$
BTM00353
  CDK     01272321382D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  6  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H16O5S/c1-3-4-5-11-7(2)6-12-13(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)/t7-/m0/s1

> <InChIKey>
OKLJMDDLIZUCJU-ZETCQYMHSA-N

> <SMILES>
O([C@H](COS(O)(=O)=O)C)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H16O5S

> <Major_Isotope_Mass>
212.071844612

> <ALogP>
-1.1638000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00353

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Butoxy-1-propanol

> <Precursor_SMILES>
CCCCOC(C)CO

> <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-7(2)6-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

> <Precursor_InChIKey>
WGKZYJXRTIPTCV-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.1150

$$$$
BTM00354
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.2131    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O8/c1-2-3-4-18-5-6-19-12-9(15)7(13)8(14)10(20-12)11(16)17/h7-10,12-15H,2-6H2,1H3,(H,16,17)

> <InChIKey>
LXSSFHWKNLHNAR-UHFFFAOYSA-N

> <SMILES>
O(CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O8

> <Major_Isotope_Mass>
294.13146766399996

> <ALogP>
-2.7489999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00354

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Butoxyethanol

> <Precursor_SMILES>
CCCCOCCO

> <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

> <Precursor_InChIKey>
POAOYUHQDCAZBD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0993

$$$$
BTM00355
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.4952    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9)

> <InChIKey>
XAULISWKJQTUOD-UHFFFAOYSA-N

> <SMILES>
O(CCOS(O)(=O)=O)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O5S

> <Major_Isotope_Mass>
198.056194548

> <ALogP>
-1.1531000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00355

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Butoxyethanol

> <Precursor_SMILES>
CCCCOCCO

> <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

> <Precursor_InChIKey>
POAOYUHQDCAZBD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0993

$$$$
BTM00356
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -5.5303    2.7103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H13ClO7/c9-1-2-15-8-5(12)3(10)4(11)6(16-8)7(13)14/h3-6,8,10-12H,1-2H2,(H,13,14)

> <InChIKey>
VEAREIZPEZWJAY-UHFFFAOYSA-N

> <SMILES>
ClCCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H13ClO7

> <Major_Isotope_Mass>
256.03498043599996

> <ALogP>
-1.337499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00356

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloroethanol

> <Precursor_SMILES>
OCCCl

> <Precursor_InChI>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <Precursor_InChIKey>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
80.00289

$$$$
BTM00357
  CDK     01272321382D

  8  7  0  0  0  0  0  0  0  0999 V2000
    6.4952    0.3991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  2  0  0  0  0 
  6  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C2H5ClO4S/c3-1-2-7-8(4,5)6/h1-2H2,(H,4,5,6)

> <InChIKey>
KKMZBTDWXHJLOW-UHFFFAOYSA-N

> <SMILES>
ClCCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C2H5ClO4S

> <Major_Isotope_Mass>
159.95970732

> <ALogP>
0.25840000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00357

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloroethanol

> <Precursor_SMILES>
OCCCl

> <Precursor_InChI>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <Precursor_InChIKey>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
80.00289

$$$$
BTM00358
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
  6 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)

> <InChIKey>
UUZCUSQQEJSIHR-UHFFFAOYSA-N

> <SMILES>
C(CO)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N3O7S

> <Major_Isotope_Mass>
351.11002101200006

> <ALogP>
-3.1032

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00358

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloroethanol

> <Precursor_SMILES>
OCCCl

> <Precursor_InChI>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <Precursor_InChIKey>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
80.00289

$$$$
BTM00359
  CDK     01272321382D

 24 25  0  0  1  0  0  0  0  0999 V2000
    5.8427    5.1427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1479    4.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588    2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    4.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    5.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    2.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5554    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -0.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638   -0.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -2.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -2.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    0.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    4.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    2.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -0.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H15ClO9/c15-6-4-2-1-3-5(6)10(12(19)20)23-14-9(18)7(16)8(17)11(24-14)13(21)22/h1-4,7-11,14,16-18H,(H,19,20)(H,21,22)/t7?,8?,9?,10-,11?,14?/m1/s1

> <InChIKey>
SMHWFDAHBAOEPJ-KCFQFLLVSA-N

> <SMILES>
ClC1=C(C=CC=C1)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H15ClO9

> <Major_Isotope_Mass>
362.04045973999996

> <ALogP>
-0.0359000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00359

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloromandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1Cl

> <Precursor_InChI>
InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
RWOLDZZTBNYTMS-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
186.0083

$$$$
BTM00360
  CDK     01272321382D

 24 25  0  0  1  0  0  0  0  0999 V2000
    3.2312    3.6414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    3.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2507   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    0.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    3.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546    2.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    3.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -0.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    5.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    5.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H15ClO9/c15-6-4-2-1-3-5(6)7(16)13(22)24-14-10(19)8(17)9(18)11(23-14)12(20)21/h1-4,7-11,14,16-19H,(H,20,21)/t7-,8?,9?,10?,11?,14?/m1/s1

> <InChIKey>
UKJQVHARDMKDMN-FFFVOOHMSA-N

> <SMILES>
ClC1=C(C=CC=C1)[C@@H](O)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H15ClO9

> <Major_Isotope_Mass>
362.04045974

> <ALogP>
-0.1934000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00360

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloromandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1Cl

> <Precursor_InChI>
InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
RWOLDZZTBNYTMS-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
186.0083

$$$$
BTM00361
  CDK     01272321382D

 16 16  0  0  1  0  0  0  0  0999 V2000
    1.9372    3.6926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    2.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9705    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    4.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    4.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    2.2409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    3.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    3.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H7ClO6S/c9-6-4-2-1-3-5(6)7(8(10)11)15-16(12,13)14/h1-4,7H,(H,10,11)(H,12,13,14)/t7-/m1/s1

> <InChIKey>
BBDMPAWUGVXFFK-SSDOTTSWSA-N

> <SMILES>
ClC1=C(C=CC=C1)[C@@H](OS(O)(=O)=O)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7ClO6S

> <Major_Isotope_Mass>
265.965186624

> <ALogP>
1.5599999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00361

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloromandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1Cl

> <Precursor_InChI>
InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
RWOLDZZTBNYTMS-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
186.0083

$$$$
BTM00362
  CDK     01272321382D

 16 16  0  0  1  0  0  0  0  0999 V2000
    2.3137    4.6593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    3.1839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2746    4.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    4.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    3.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H10ClNO4/c11-7-4-2-1-3-6(7)9(15)10(16)12-5-8(13)14/h1-4,9,15H,5H2,(H,12,16)(H,13,14)/t9-/m1/s1

> <InChIKey>
UKRULQURECSADE-SECBINFHSA-N

> <SMILES>
ClC1=C(C=CC=C1)[C@@H](O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H10ClNO4

> <Major_Isotope_Mass>
243.02983547999997

> <ALogP>
0.7721999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00362

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chloromandelic acid

> <Precursor_SMILES>
OC(C(O)=O)C1=CC=CC=C1Cl

> <Precursor_InChI>
InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1

> <Precursor_InChIKey>
RWOLDZZTBNYTMS-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
186.0083

$$$$
BTM00363
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.9081    0.2612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9  4  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13ClO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

> <InChIKey>
PSMUQFXYTSXJNX-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13ClO7

> <Major_Isotope_Mass>
304.034980436

> <ALogP>
0.6796

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00363

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Chlorophenol

> <Precursor_SMILES>
OC1=CC=CC=C1Cl

> <Precursor_InChI>
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <Precursor_InChIKey>
ISPYQTSUDJAMAB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
128.0028

$$$$
BTM00364
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3048   -2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -4.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -5.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -6.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -5.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -4.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -1.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    2.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO7/c1-2-21-8-6-4-3-5-7(8)15-13-11(18)9(16)10(17)12(22-13)14(19)20/h3-6,9-13,15-18H,2H2,1H3,(H,19,20)

> <InChIKey>
FIIWHPRUVRYZHR-UHFFFAOYSA-N

> <SMILES>
O(C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO7

> <Major_Isotope_Mass>
313.116151948

> <ALogP>
0.07430000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00364

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethoxyaniline

> <Precursor_SMILES>
CCOC1=C(N)C=CC=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3

> <Precursor_InChIKey>
ULHFFAFDSSHFDA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00365
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3325    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO2/c1-3-13-10-7-5-4-6-9(10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <InChIKey>
SQRTWLGWCOJOTO-UHFFFAOYSA-N

> <SMILES>
O(C1=C(NC(=O)C)C=CC=C1)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO2

> <Major_Isotope_Mass>
179.094628656

> <ALogP>
1.5427999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00365

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethoxyaniline

> <Precursor_SMILES>
CCOC1=C(N)C=CC=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3

> <Precursor_InChIKey>
ULHFFAFDSSHFDA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00365
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3325    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO2/c1-3-13-10-7-5-4-6-9(10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <InChIKey>
SQRTWLGWCOJOTO-UHFFFAOYSA-N

> <SMILES>
O(C1=C(NC(=O)C)C=CC=C1)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO2

> <Major_Isotope_Mass>
179.094628656

> <ALogP>
1.5427999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00365

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethoxyaniline

> <Precursor_SMILES>
CCOC1=C(N)C=CC=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3

> <Precursor_InChIKey>
ULHFFAFDSSHFDA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00366
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.9482    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    5.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    5.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    5.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    2.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    3.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O8/c1-3-5-8(7(4-2)6-15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h7-12,14-18H,3-6H2,1-2H3,(H,19,20)

> <InChIKey>
AANFDKIFEOUFKH-UHFFFAOYSA-N

> <SMILES>
O(C(C(CO)CC)CCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O8

> <Major_Isotope_Mass>
322.16276779199995

> <ALogP>
-3.671599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00366

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-1,3-hexanediol

> <Precursor_SMILES>
CCCC(O)C(CC)CO

> <Precursor_InChI>
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

> <Precursor_InChIKey>
RWLALWYNXFYRGW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.1306

$$$$
BTM00367
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O8/c1-3-5-8(15)7(4-2)6-21-14-11(18)9(16)10(17)12(22-14)13(19)20/h7-12,14-18H,3-6H2,1-2H3,(H,19,20)

> <InChIKey>
KWUXUKMTTAWRTA-UHFFFAOYSA-N

> <SMILES>
OC(C(COC1OC(C(O)=O)C(C(C1O)O)O)CC)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O8

> <Major_Isotope_Mass>
322.16276779199995

> <ALogP>
-3.671599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00367

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-1,3-hexanediol

> <Precursor_SMILES>
CCCC(O)C(CC)CO

> <Precursor_InChI>
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

> <Precursor_InChIKey>
RWLALWYNXFYRGW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.1306

$$$$
BTM00368
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O5S/c1-3-5-8(9)7(4-2)6-13-14(10,11)12/h7-9H,3-6H2,1-2H3,(H,10,11,12)

> <InChIKey>
WIARFWNVXGGMHX-UHFFFAOYSA-N

> <SMILES>
OC(C(COS(O)(=O)=O)CC)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O5S

> <Major_Isotope_Mass>
226.08749467599998

> <ALogP>
-2.0757000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00368

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-1,3-hexanediol

> <Precursor_SMILES>
CCCC(O)C(CC)CO

> <Precursor_InChI>
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

> <Precursor_InChIKey>
RWLALWYNXFYRGW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.1306

$$$$
BTM00369
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O5S/c1-3-5-8(7(4-2)6-9)13-14(10,11)12/h7-9H,3-6H2,1-2H3,(H,10,11,12)

> <InChIKey>
LHYHTVAYBOVMNT-UHFFFAOYSA-N

> <SMILES>
O(C(C(CO)CC)CCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O5S

> <Major_Isotope_Mass>
226.08749467599998

> <ALogP>
-2.0757000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00369

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-1,3-hexanediol

> <Precursor_SMILES>
CCCC(O)C(CC)CO

> <Precursor_InChI>
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

> <Precursor_InChIKey>
RWLALWYNXFYRGW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.1306

$$$$
BTM00370
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.9720    1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8665    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    6.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    5.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    6.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    1.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    4.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O7/c1-3-5-6-8(4-2)7-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)/t8-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
HXNYNJGYZSRKCA-WNVRAWIISA-N

> <SMILES>
O(C[C@H](CCCC)CC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O7

> <Major_Isotope_Mass>
306.167853172

> <ALogP>
-2.905299999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00370

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-1-hexanol

> <Precursor_SMILES>
CCCCC(CC)CO

> <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

> <Precursor_InChIKey>
YIWUKEYIRIRTPP-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.1357

$$$$
BTM00371
  CDK     01272321382D

 13 12  0  0  1  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m0/s1

> <InChIKey>
MHGOKSLTIUHUBF-QMMMGPOBSA-N

> <SMILES>
O(C[C@H](CCCC)CC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O4S

> <Major_Isotope_Mass>
210.09258005599997

> <ALogP>
-1.3094000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00371

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-1-hexanol

> <Precursor_SMILES>
CCCCC(CC)CO

> <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

> <Precursor_InChIKey>
YIWUKEYIRIRTPP-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.1357

$$$$
BTM00372
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    5.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O9/c1-2-12(3-13,4-14)5-20-11-8(17)6(15)7(16)9(21-11)10(18)19/h6-9,11,13-17H,2-5H2,1H3,(H,18,19)

> <InChIKey>
QKCKNZSGBIXIDE-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)CC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O9

> <Major_Isotope_Mass>
310.126382284

> <ALogP>
-3.053699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00372

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-2-(hydroxymethyl)-1,3-propanediol

> <Precursor_SMILES>
CCC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

> <Precursor_InChIKey>
ZJCCRDAZUWHFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0942

$$$$
BTM00373
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.5981    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.4095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O6S/c1-2-6(3-7,4-8)5-12-13(9,10)11/h7-8H,2-5H2,1H3,(H,9,10,11)

> <InChIKey>
YRVJHBMEDUJSGD-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)CC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O6S

> <Major_Isotope_Mass>
214.05110916799998

> <ALogP>
-1.4578000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00373

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-2-(hydroxymethyl)-1,3-propanediol

> <Precursor_SMILES>
CCC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

> <Precursor_InChIKey>
ZJCCRDAZUWHFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
134.0942

$$$$
BTM00374
  CDK     01272321382D

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.3293   -5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -5.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -4.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -5.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -3.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -3.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -3.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -4.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -8.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -9.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119  -10.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -5.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -6.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183   -3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2433   -5.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6534   -6.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730   -5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979   -6.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -6.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238    2.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456    0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 11 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  4 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 34 11  1  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C30H50N4O6/c1-6-10-14-21(8-3)17-34(18-22(9-4)15-11-7-2,19-33-23-16-12-13-20(5)24(23)31-32-33)29-27(37)25(35)26(36)28(40-29)30(38)39/h12-13,16,21-22,25-29,35-37H,6-11,14-15,17-19H2,1-5H3/p+1

> <InChIKey>
OJSAGPRXRFUWKP-UHFFFAOYSA-O

> <SMILES>
N1=NC=2C(=CC=CC2N1C[N+](CC(CCCC)CC)(CC(CCCC)CC)C3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H51N4O6

> <Major_Isotope_Mass>
563.380860352

> <ALogP>
-3.0926000000000022

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00374

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethyl-N-(2-ethylhexyl)-N-[(4-methyl-1H-benzotriazol-1-yl)methyl]hexan-1-amine

> <Precursor_SMILES>
CCCCC(CC)CN(CC(CC)CCCC)CN1N=NC2=C(C)C=CC=C12

> <Precursor_InChI>
InChI=1S/C24H42N4/c1-6-10-14-21(8-3)17-27(18-22(9-4)15-11-7-2)19-28-23-16-12-13-20(5)24(23)25-26-28/h12-13,16,21-22H,6-11,14-15,17-19H2,1-5H3

> <Precursor_InChIKey>
DHTAIMJOUCYGOL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
386.3409

$$$$
BTM00375
  CDK     01272321382D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.2880    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3048    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H24O8/c1-3-5-6-7(4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t7-,8?,9?,10?,11?,14?/m0/s1

> <InChIKey>
FZGJYNLYAFIHKR-JEHGPWCRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](CCCC)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H24O8

> <Major_Isotope_Mass>
320.147117728

> <ALogP>
-2.6925000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00375

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexanoic acid

> <Precursor_SMILES>
CCCCC(CC)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1

> <Precursor_InChIKey>
OBETXYAYXDNJHR-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.1150

$$$$
BTM00376
  CDK     01272321382D

 14 13  0  0  1  0  0  0  0  0999 V2000
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H19NO3/c1-3-5-6-8(4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1

> <InChIKey>
DYAUIECNKMJHIH-QMMMGPOBSA-N

> <SMILES>
O=C([C@H](CCCC)CC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H19NO3

> <Major_Isotope_Mass>
201.13649346799997

> <ALogP>
-1.7269000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00376

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexanoic acid

> <Precursor_SMILES>
CCCCC(CC)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1

> <Precursor_InChIKey>
OBETXYAYXDNJHR-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.1150

$$$$
BTM00377
  CDK     01272321382D

 34 33  0  0  1  0  0  0  0  0999 V2000
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8875   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H39N3O8S/c1-4-6-7-15(5-2)11-33-22(32)14(3)12-34-13-17(20(29)24-10-19(27)28)25-18(26)9-8-16(23)21(30)31/h14-17H,4-13,23H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/t14?,15-,16?,17?/m0/s1

> <InChIKey>
YJWUKKYOBGBWDT-YSURMTKTSA-N

> <SMILES>
O=C(OC[C@H](CCCC)CC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H39N3O8S

> <Major_Isotope_Mass>
505.245786208

> <ALogP>
-3.251100000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00377

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexyl 2-methyl-2-propenoate

> <Precursor_SMILES>
CCCCC(CC)COC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C12H22O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3/t11-/m0/s1

> <Precursor_InChIKey>
WDQMWEYDKDCEHT-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.1619

$$$$
BTM00378
  CDK     01272321382D

 33 32  0  0  1  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H37N3O8S/c1-3-5-6-14(4-2)12-32-19(28)9-10-33-13-16(20(29)23-11-18(26)27)24-17(25)8-7-15(22)21(30)31/h14-16H,3-13,22H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)/t14-,15?,16?/m0/s1

> <InChIKey>
LWUKUXPAWPPUME-FHERZECASA-N

> <SMILES>
O=C(OC[C@H](CCCC)CC)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H37N3O8S

> <Major_Isotope_Mass>
491.2301361440001

> <ALogP>
-3.5111000000000017

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00378

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexyl acrylate

> <Precursor_SMILES>
CCCCC(CC)COC(=O)C=C

> <Precursor_InChI>
InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1

> <Precursor_InChIKey>
GOXQRTZXKQZDDN-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.1463

$$$$
BTM00379
  CDK     01272321382D

 33 32  0  0  0  0  0  0  0  0999 V2000
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H39N3O8S/c1-3-5-6-14(4-2)11-32-12-15(10-25)33-13-17(20(29)23-9-19(27)28)24-18(26)8-7-16(22)21(30)31/h14-17,25H,3-13,22H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)

> <InChIKey>
IACRXWLLFXVKSF-UHFFFAOYSA-N

> <SMILES>
OCC(COCC(CCCC)CC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H39N3O8S

> <Major_Isotope_Mass>
493.245786208

> <ALogP>
-4.1080000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00379

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexyl glycidyl ether

> <Precursor_SMILES>
CCCCC(CC)COCC1CO1

> <Precursor_InChI>
InChI=1S/C11H22O2/c1-3-5-6-10(4-2)7-12-8-11-9-13-11/h10-11H,3-9H2,1-2H3

> <Precursor_InChIKey>
BBBUAWSVILPJLL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
186.1619

$$$$
BTM00380
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
    5.1766    1.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0138    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753    1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923   -2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901   -1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917    4.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9928    4.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717    4.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    4.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898    2.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 12 18  1  0  0  0  0 
 19 14  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H30O9/c1-3-5-8-12(4-2)11-28-20(27)13-9-6-7-10-14(13)29-21-17(24)15(22)16(23)18(30-21)19(25)26/h6-7,9-10,12,15-18,21-24H,3-5,8,11H2,1-2H3,(H,25,26)/t12-,15?,16?,17?,18?,21?/m0/s1

> <InChIKey>
MJGJPXIBVATFBO-YDASETIBSA-N

> <SMILES>
O=C(OC[C@H](CCCC)CC)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H30O9

> <Major_Isotope_Mass>
426.18898254

> <ALogP>
-1.1500999999999981

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00380

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexyl salicylate

> <Precursor_SMILES>
CCCCC(CC)COC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3/t12-/m0/s1

> <Precursor_InChIKey>
FMRHJJZUHUTGKE-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.1568

$$$$
BTM00381
  CDK     01272321382D

 31 31  0  0  1  0  0  0  0  0999 V2000
    5.2036   -0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -0.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    4.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    4.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861    4.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0825    4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841    4.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6806    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9822    4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    6.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    4.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    4.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    6.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    7.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    6.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    7.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    4.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    2.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    8.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    9.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    9.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H35NO10/c1-3-5-6-12(4-2)11-21(9-7-13(22)23)10-8-14(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h12,15-18,20,25-27H,3-11H2,1-2H3,(H,22,23)(H,28,29)/t12-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
PMKHTSSXHMIBEI-ZVWUXNAKSA-N

> <SMILES>
O=C(O)CCN(C[C@H](CCCC)CC)CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H35NO10

> <Major_Isotope_Mass>
449.22609632

> <ALogP>
-2.9761000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00381

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexyliminodipropionic acid

> <Precursor_SMILES>
CCCCC(CC)CN(CCC(O)=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H27NO4/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
OAHNQUKKWVAYGR-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
273.1940

$$$$
BTM00382
  CDK     01272321382D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -7.4882   -2.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9390   -4.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -2.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -3.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -2.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8408   -3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -5.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -6.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -7.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -8.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    3.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -0.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    3.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25  6  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C20H35NO10/c1-3-5-6-12(4-2)11-21(9-7-13(22)23,10-8-14(24)25)19-17(28)15(26)16(27)18(31-19)20(29)30/h12,15-19,26-28H,3-11H2,1-2H3,(H2-,22,23,24,25,29,30)/p+1/t12-,15?,16?,17?,18?,19?/m0/s1

> <InChIKey>
QVPFAAUNUYAXFQ-ZSHGBNQVSA-O

> <SMILES>
O=C(O)CC[N+](C[C@H](CCCC)CC)(CCC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H36NO10

> <Major_Isotope_Mass>
450.233921352

> <ALogP>
-4.581900000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00382

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexyliminodipropionic acid

> <Precursor_SMILES>
CCCCC(CC)CN(CCC(O)=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H27NO4/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
OAHNQUKKWVAYGR-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
273.1940

$$$$
BTM00383
  CDK     01272321382D

 23 22  0  0  1  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30N2O5/c1-3-5-6-13(4-2)12-18(10-8-15(20)21)9-7-14(19)17-11-16(22)23/h13H,3-12H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t13-/m0/s1

> <InChIKey>
BRPGNZMFFDALNL-ZDUSSCGKSA-N

> <SMILES>
O=C(O)CCN(C[C@H](CCCC)CC)CCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30N2O5

> <Major_Isotope_Mass>
330.21547205999997

> <ALogP>
-2.0105000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00383

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Ethylhexyliminodipropionic acid

> <Precursor_SMILES>
CCCCC(CC)CN(CCC(O)=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H27NO4/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1

> <Precursor_InChIKey>
OAHNQUKKWVAYGR-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
273.1940

$$$$
BTM00384
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.9638    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    5.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    4.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -0.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    2.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    5.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    6.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    5.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O8/c1-16(2,13(20)8-6-4-3-5-7-8)24-15-11(19)9(17)10(18)12(23-15)14(21)22/h3-7,9-12,15,17-19H,1-2H3,(H,21,22)

> <InChIKey>
CTNAOZSRVUHBET-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O8

> <Major_Isotope_Mass>
340.1158176

> <ALogP>
0.04910000000000164

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00384

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-2-methylpropiophenone

> <Precursor_SMILES>
CC(C)(O)C(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3

> <Precursor_InChIKey>
XMLYCEVDHLAQEL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0837

$$$$
BTM00385
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.0179    3.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    3.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    3.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    6.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    6.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    7.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    6.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961    3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953    4.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    1.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 18  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20O9/c1-27-11-7-8-12(14(21)10-5-3-2-4-6-10)13(9-11)28-20-17(24)15(22)16(23)18(29-20)19(25)26/h2-9,15-18,20,22-24H,1H3,(H,25,26)

> <InChIKey>
ONSKDECRJKAMER-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20O9

> <Major_Isotope_Mass>
404.11073222

> <ALogP>
1.4030000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00385

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-4-methoxybenzophenone

> <Precursor_SMILES>
COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1

> <Precursor_InChI>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

> <Precursor_InChIKey>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.0786

$$$$
BTM00386
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.1331    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -1.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    5.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -2.9236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -2.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -4.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H12O6S/c1-19-11-7-8-12(13(9-11)20-21(16,17)18)14(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17,18)

> <InChIKey>
ZWXJDELIUOMUOH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H12O6S

> <Major_Isotope_Mass>
308.035459104

> <ALogP>
2.8123999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00386

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-4-methoxybenzophenone

> <Precursor_SMILES>
COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1

> <Precursor_InChI>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

> <Precursor_InChIKey>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.0786

$$$$
BTM00387
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879   -1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -3.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -3.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
 13  8  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O9/c16-7-5-9(22-8-4-2-1-3-6(7)8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)

> <InChIKey>
OJZOTQAZVBZBNL-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(OC(=C1)OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O9

> <Major_Isotope_Mass>
338.063782028

> <ALogP>
0.16520000000000074

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00387

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-4H-1-benzopyran-4-one

> <Precursor_SMILES>
OC1=CC(=O)C2=CC=CC=C2O1

> <Precursor_InChI>
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H

> <Precursor_InChIKey>
OWBBAPRUYLEWRR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0316

$$$$
BTM00388
  CDK     01272321382D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.7851    5.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    4.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    2.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    5.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    7.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    7.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    6.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    5.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    4.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    2.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    5.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    4.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    5.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    8.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   11.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   11.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185   13.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7462   11.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375   11.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    9.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0632    8.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434   11.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328   13.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   11.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H28O10/c1-2-3-4-5-6-7-13(22)11-8-9-14(12(10-11)19(26)27)30-21-17(25)15(23)16(24)18(31-21)20(28)29/h8-10,15-18,21,23-25H,2-7H2,1H3,(H,26,27)(H,28,29)

> <InChIKey>
BLKBJSNBBDUFAZ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H28O10

> <Major_Isotope_Mass>
440.16824709599996

> <ALogP>
-2.122400000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00388

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-5-(1-oxooctyl)benzoic acid

> <Precursor_SMILES>
CCCCCCCC(=O)C1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)

> <Precursor_InChIKey>
IXIGWKNBFPKCCD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1361

$$$$
BTM00389
  CDK     01272321382D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.2994    6.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    5.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    4.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    4.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    6.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994    5.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009    4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6974    5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5970    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    6.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938    6.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908    7.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    4.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    4.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    3.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    9.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    9.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H28O10/c1-2-3-4-5-6-7-13(22)11-8-9-14(23)12(10-11)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h8-10,15-18,21,23-26H,2-7H2,1H3,(H,27,28)

> <InChIKey>
DHDOYXUFHBKQFA-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(O)C=CC(=C2)C(=O)CCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H28O10

> <Major_Isotope_Mass>
440.168247096

> <ALogP>
-2.122400000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00389

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-5-(1-oxooctyl)benzoic acid

> <Precursor_SMILES>
CCCCCCCC(=O)C1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)

> <Precursor_InChIKey>
IXIGWKNBFPKCCD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1361

$$$$
BTM00390
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -6.8589    6.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8589    4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1579    3.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    1.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    3.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    4.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    3.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    4.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321    4.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4576    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1584    2.4608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1224    3.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O7S/c1-2-3-4-5-6-7-13(16)11-8-9-14(22-23(19,20)21)12(10-11)15(17)18/h8-10H,2-7H2,1H3,(H,17,18)(H,19,20,21)

> <InChIKey>
KANQMWQRCPVTED-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O7S

> <Major_Isotope_Mass>
344.09297398

> <ALogP>
-0.7130000000000015

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00390

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-5-(1-oxooctyl)benzoic acid

> <Precursor_SMILES>
CCCCCCCC(=O)C1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)

> <Precursor_InChIKey>
IXIGWKNBFPKCCD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1361

$$$$
BTM00391
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.9233   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    3.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0677    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3666    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23NO5/c1-2-3-4-5-6-7-14(19)12-8-9-15(20)13(10-12)17(23)18-11-16(21)22/h8-10,20H,2-7,11H2,1H3,(H,18,23)(H,21,22)

> <InChIKey>
RINKDRWYKRLTAZ-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(O)C=CC(=C1)C(=O)CCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23NO5

> <Major_Isotope_Mass>
321.157622836

> <ALogP>
-1.1568

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00391

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxy-5-(1-oxooctyl)benzoic acid

> <Precursor_SMILES>
CCCCCCCC(=O)C1=CC(C(O)=O)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)

> <Precursor_InChIKey>
IXIGWKNBFPKCCD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1361

$$$$
BTM00392
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O9/c1-5(2)11(18)19-3-4-20-12-8(15)6(13)7(14)9(21-12)10(16)17/h6-9,12-15H,1,3-4H2,2H3,(H,16,17)

> <InChIKey>
CWVQBONZLITIHE-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOC1OC(C(O)=O)C(C(C1O)O)O)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O9

> <Major_Isotope_Mass>
306.095082156

> <ALogP>
-1.019000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00392

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyethyl methacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OCCO

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3

> <Precursor_InChIKey>
WOBHKFSMXKNTIM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM00393
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H10O6S/c1-5(2)6(7)11-3-4-12-13(8,9)10/h1,3-4H2,2H3,(H,8,9,10)

> <InChIKey>
ATZXURVLNCRXQJ-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOS(O)(=O)=O)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H10O6S

> <Major_Isotope_Mass>
210.01980903999998

> <ALogP>
0.5769000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00393

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyethyl methacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OCCO

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3

> <Precursor_InChIKey>
WOBHKFSMXKNTIM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM00394
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H27N3O9S/c1-9(16(27)28-5-4-20)7-29-8-11(14(24)18-6-13(22)23)19-12(21)3-2-10(17)15(25)26/h9-11,20H,2-8,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)

> <InChIKey>
RKNZYVRTPWNJPH-UHFFFAOYSA-N

> <SMILES>
O=C(OCCO)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27N3O9S

> <Major_Isotope_Mass>
437.146800444

> <ALogP>
-2.8878999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00394

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxyethyl methacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OCCO

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3

> <Precursor_InChIKey>
WOBHKFSMXKNTIM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM00395
  CDK     01272321382D

 22 22  0  0  1  0  0  0  0  0999 V2000
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4581    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O9/c1-5(2)12(19)20-4-6(3)21-13-9(16)7(14)8(15)10(22-13)11(17)18/h6-10,13-16H,1,4H2,2-3H3,(H,17,18)/t6-,7?,8?,9?,10?,13?/m0/s1

> <InChIKey>
UDJCTCQSKKUWPU-ZVJGDZLFSA-N

> <SMILES>
O=C(OC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O9

> <Major_Isotope_Mass>
320.11073222

> <ALogP>
-1.0297000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00395

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxypropyl 2-methylacrylate

> <Precursor_SMILES>
CC(O)COC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3/t6-/m0/s1

> <Precursor_InChIKey>
VHSHLMUCYSAUQU-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00396
  CDK     01272321382D

 14 13  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12O6S/c1-5(2)7(8)12-4-6(3)13-14(9,10)11/h6H,1,4H2,2-3H3,(H,9,10,11)/t6-/m0/s1

> <InChIKey>
AIOKEABHCPEZDJ-LURJTMIESA-N

> <SMILES>
O=C(OC[C@@H](OS(O)(=O)=O)C)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12O6S

> <Major_Isotope_Mass>
224.03545910399998

> <ALogP>
0.5662000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00396

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxypropyl 2-methylacrylate

> <Precursor_SMILES>
CC(O)COC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3/t6-/m0/s1

> <Precursor_InChIKey>
VHSHLMUCYSAUQU-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00397
  CDK     01272321382D

 30 29  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H29N3O9S/c1-9(17(28)29-6-10(2)21)7-30-8-12(15(25)19-5-14(23)24)20-13(22)4-3-11(18)16(26)27/h9-12,21H,3-8,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9?,10-,11?,12?/m0/s1

> <InChIKey>
SIOVQJWGXUOJEF-GHNGPNRHSA-N

> <SMILES>
O=C(OC[C@@H](O)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H29N3O9S

> <Major_Isotope_Mass>
451.162450508

> <ALogP>
-2.8986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00397

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Hydroxypropyl 2-methylacrylate

> <Precursor_SMILES>
CC(O)COC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3/t6-/m0/s1

> <Precursor_InChIKey>
VHSHLMUCYSAUQU-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00398
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.4940   -1.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    4.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    4.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    6.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    4.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O8/c1-8(2)6-9-7-16(3,4-5-22-9)24-15-12(19)10(17)11(18)13(23-15)14(20)21/h8-13,15,17-19H,4-7H2,1-3H3,(H,20,21)

> <InChIKey>
HXBKXDRFOKWKMK-UHFFFAOYSA-N

> <SMILES>
O1C(CC(OC2OC(C(O)=O)C(C(C2O)O)O)(C)CC1)CC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O8

> <Major_Isotope_Mass>
348.178417856

> <ALogP>
-1.3472000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00398

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Isobutyl-4-methyltetrahydropyran-4-ol

> <Precursor_SMILES>
CC(C)CC1CC(C)(O)CCO1

> <Precursor_InChI>
InChI=1S/C10H20O2/c1-8(2)6-9-7-10(3,11)4-5-12-9/h8-9,11H,4-7H2,1-3H3

> <Precursor_InChIKey>
YVSNOTITPICPTB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1463

$$$$
BTM00399
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.1919    1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    5.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    6.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O8/c1-5(2)17-3-4-18-11-8(14)6(12)7(13)9(19-11)10(15)16/h5-9,11-14H,3-4H2,1-2H3,(H,15,16)

> <InChIKey>
LKAWORSDNRIGAV-UHFFFAOYSA-N

> <SMILES>
O(C(C)C)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O8

> <Major_Isotope_Mass>
280.1158176

> <ALogP>
-2.1836999999999973

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00399

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Isopropoxyethanol

> <Precursor_SMILES>
CC(C)OCCO

> <Precursor_InChI>
InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3

> <Precursor_InChIKey>
HCGFUIQPSOCUHI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0837

$$$$
BTM00400
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.4952   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O5S/c1-5(2)9-3-4-10-11(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)

> <InChIKey>
YBJVHMRLSHWYKU-UHFFFAOYSA-N

> <SMILES>
O(C(C)C)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O5S

> <Major_Isotope_Mass>
184.04054448399998

> <ALogP>
-0.5878

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00400

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Isopropoxyethanol

> <Precursor_SMILES>
CC(C)OCCO

> <Precursor_InChI>
InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3

> <Precursor_InChIKey>
HCGFUIQPSOCUHI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0837

$$$$
BTM00401
  CDK     01272321382D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.3400    1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.0029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -2.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748   -2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -2.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -3.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271   -3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -5.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313   -6.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -5.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 15  3  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H13NO6S2/c15-7-8(16)10(11(18)19)20-12(9(7)17)22-13-14-5-3-1-2-4-6(5)21-13/h1-4,7-10,12,15-17H,(H,18,19)

> <InChIKey>
VDHSIRGTLHMXEI-UHFFFAOYSA-N

> <SMILES>
S1C(SC2C(C(O)C(C(O2)C(O)=O)O)O)=NC3=C1C=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H13NO6S2

> <Major_Isotope_Mass>
343.01842913600007

> <ALogP>
0.9441000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00401

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Mercaptobenzothiazole

> <Precursor_SMILES>
SC1=NC2=C(S1)C=CC=C2

> <Precursor_InChI>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <Precursor_InChIKey>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.9863

$$$$
BTM00402
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.3400    1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.0029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225   -1.2947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750   -2.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -5.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801   -5.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6801   -5.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275   -3.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4326   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9326   -6.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851   -7.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -3.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -5.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -6.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -9.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851   -7.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20N4O6S3/c18-9(16(26)27)5-6-13(22)20-11(15(25)19-7-14(23)24)8-28-30-17-21-10-3-1-2-4-12(10)29-17/h1-4,9,11H,5-8,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

> <InChIKey>
WOISUERQQDKJEJ-UHFFFAOYSA-N

> <SMILES>
S1C(SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=NC2=C1C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20N4O6S3

> <Major_Isotope_Mass>
472.0544973599999

> <ALogP>
0.22889999999999922

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00402

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Mercaptobenzothiazole

> <Precursor_SMILES>
SC1=NC2=C(S1)C=CC=C2

> <Precursor_InChI>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <Precursor_InChIKey>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.9863

$$$$
BTM00403
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.2689   -0.9402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    3.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681   -0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660   -2.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  CHG  1   3   1
M  CHG  1   4  -1
M  END
> <InChI>
InChI=1S/C11H13NO7S/c13-6-7(14)9(10(16)17)19-11(8(6)15)20-5-3-1-2-4-12(5)18/h1-4,6-9,11,13-15H,(H,16,17)

> <InChIKey>
DWNUIMYGRFYBOA-UHFFFAOYSA-N

> <SMILES>
S(C1=[N+]([O-])C=CC=C1)C2C(C(O)C(C(O2)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H13NO7S

> <Major_Isotope_Mass>
303.041272756

> <ALogP>
-0.8747000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00403

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Mercaptopyridine monoxide

> <Precursor_SMILES>
[O-][N+]1=C(S)C=CC=C1

> <Precursor_InChI>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

> <Precursor_InChIKey>
FGVVTMRZYROCTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0091

$$$$
BTM00404
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.9081    0.2569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    1.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    6.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  CHG  1   3   1
M  END
> <InChI>
InChI=1S/C11H13NO7S/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5(12)20/h1-4,6-9,11,13-15H,(H,16,17)/p+1

> <InChIKey>
DRVWCPQJIIARIX-UHFFFAOYSA-O

> <SMILES>
SC1=[N+](OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14NO7S

> <Major_Isotope_Mass>
304.04909778800004

> <ALogP>
-1.9739000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00404

> <Reaction>
O-Glucuronidation of N-oxide

> <Reaction_ID>
BTMR0184

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Mercaptopyridine monoxide

> <Precursor_SMILES>
[O-][N+]1=C(S)C=CC=C1

> <Precursor_InChI>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

> <Precursor_InChIKey>
FGVVTMRZYROCTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0091

$$$$
BTM00405
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   11.3704    4.3079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693    3.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9693    4.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9718    5.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2593    3.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2593    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9693    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    3.5581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    2.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    3.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    4.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    5.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    3.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718    1.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0705   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -2.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3697   -0.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  CHG  1   3   1
M  CHG  1   4  -1
M  END
> <InChI>
InChI=1S/C15H20N4O7S2/c16-9(15(24)25)4-5-11(20)18-10(14(23)17-7-13(21)22)8-27-28-12-3-1-2-6-19(12)26/h1-3,6,9-10H,4-5,7-8,16H2,(H,17,23)(H,18,20)(H,21,22)(H,24,25)

> <InChIKey>
NHYATKNHNPAMFW-UHFFFAOYSA-N

> <SMILES>
S(C1=[N+]([O-])C=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20N4O7S2

> <Major_Isotope_Mass>
432.07734098

> <ALogP>
-1.5898999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00405

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Mercaptopyridine monoxide

> <Precursor_SMILES>
[O-][N+]1=C(S)C=CC=C1

> <Precursor_InChI>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

> <Precursor_InChIKey>
FGVVTMRZYROCTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0091

$$$$
BTM00406
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.8216   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -2.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -4.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -2.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -2.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    0.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -5.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -5.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C13H16N2O9/c1-23-7-4-5(15(21)22)2-3-6(7)14-12-10(18)8(16)9(17)11(24-12)13(19)20/h2-4,8-12,14,16-18H,1H3,(H,19,20)

> <InChIKey>
SOLBBECEABRXKE-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC(OC)=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16N2O9

> <Major_Isotope_Mass>
344.085580092

> <ALogP>
0.4151000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00406

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-4-nitroaniline

> <Precursor_SMILES>
COC1=CC(=CC=C1N)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

> <Precursor_InChIKey>
GVBHRNIWBGTNQA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0534

$$$$
BTM00407
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8981   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(11(13)14)5-9(8)15-2/h3-5H,1-2H3,(H,10,12)

> <InChIKey>
DQWRNQKJPNUTPJ-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC(OC)=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O4

> <Major_Isotope_Mass>
210.0640568

> <ALogP>
1.8836000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00407

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-4-nitroaniline

> <Precursor_SMILES>
COC1=CC(=CC=C1N)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

> <Precursor_InChIKey>
GVBHRNIWBGTNQA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0534

$$$$
BTM00407
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8981   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(11(13)14)5-9(8)15-2/h3-5H,1-2H3,(H,10,12)

> <InChIKey>
DQWRNQKJPNUTPJ-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC(OC)=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O4

> <Major_Isotope_Mass>
210.0640568

> <ALogP>
1.8836000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00407

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-4-nitroaniline

> <Precursor_SMILES>
COC1=CC(=CC=C1N)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

> <Precursor_InChIKey>
GVBHRNIWBGTNQA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0534

$$$$
BTM00408
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.3184   -0.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -3.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -0.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -4.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    2.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    2.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO7/c1-6-3-4-8(21-2)7(5-6)15-13-11(18)9(16)10(17)12(22-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

> <InChIKey>
FJXIYBNBLHUMOL-UHFFFAOYSA-N

> <SMILES>
O(C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C(C)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO7

> <Major_Isotope_Mass>
313.116151948

> <ALogP>
0.3101

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00408

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-5-methylaniline

> <Precursor_SMILES>
COC1=CC=C(C)C=C1N

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
WXWCDTXEKCVRRO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00409
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9376    0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -0.9246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    2.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO2/c1-7-4-5-10(13-3)9(6-7)11-8(2)12/h4-6H,1-3H3,(H,11,12)

> <InChIKey>
POLMNXCVMYMLSF-UHFFFAOYSA-N

> <SMILES>
O(C1=C(NC(=O)C)C=C(C)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO2

> <Major_Isotope_Mass>
179.094628656

> <ALogP>
1.7785999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00409

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-5-methylaniline

> <Precursor_SMILES>
COC1=CC=C(C)C=C1N

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
WXWCDTXEKCVRRO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00409
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9376    0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -0.9246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    2.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO2/c1-7-4-5-10(13-3)9(6-7)11-8(2)12/h4-6H,1-3H3,(H,11,12)

> <InChIKey>
POLMNXCVMYMLSF-UHFFFAOYSA-N

> <SMILES>
O(C1=C(NC(=O)C)C=C(C)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO2

> <Major_Isotope_Mass>
179.094628656

> <ALogP>
1.7785999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00409

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methoxy-5-methylaniline

> <Precursor_SMILES>
COC1=CC=C(C)C=C1N

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3

> <Precursor_InChIKey>
WXWCDTXEKCVRRO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00410
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -7.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18N2O6/c1-5-4-6(14)2-3-7(5)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

> <InChIKey>
WMVGEJJUNYWRPO-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=C(N)C=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18N2O6

> <Major_Isotope_Mass>
298.116486296

> <ALogP>
-0.42009999999999964

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00410

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-1,4-benzenediamine

> <Precursor_SMILES>
CC1=C(N)C=CC(N)=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00411
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5994   -7.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18N2O6/c1-5-4-6(2-3-7(5)14)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

> <InChIKey>
XEBMIWSITJDJGC-UHFFFAOYSA-N

> <SMILES>
NC1=C(C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18N2O6

> <Major_Isotope_Mass>
298.11648629599995

> <ALogP>
-0.42009999999999964

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00411

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-1,4-benzenediamine

> <Precursor_SMILES>
CC1=C(N)C=CC(N)=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00412
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
GWFPMSIIVJMYRZ-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=C(N)C=C1)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00412

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-1,4-benzenediamine

> <Precursor_SMILES>
CC1=C(N)C=CC(N)=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00413
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
QXWUFIZOBXUMSM-UHFFFAOYSA-N

> <SMILES>
NC1=C(C=C(NC(=O)C)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00413

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-1,4-benzenediamine

> <Precursor_SMILES>
CC1=C(N)C=CC(N)=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00412
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
GWFPMSIIVJMYRZ-UHFFFAOYSA-N

> <SMILES>
N(C1=C(C=C(N)C=C1)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00412

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-1,4-benzenediamine

> <Precursor_SMILES>
CC1=C(N)C=CC(N)=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00413
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,10H2,1-2H3,(H,11,12)

> <InChIKey>
QXWUFIZOBXUMSM-UHFFFAOYSA-N

> <SMILES>
NC1=C(C=C(NC(=O)C)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O

> <Major_Isotope_Mass>
164.094963004

> <ALogP>
1.0483999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00413

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-1,4-benzenediamine

> <Precursor_SMILES>
CC1=C(N)C=CC(N)=C1

> <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

> <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0843

$$$$
BTM00414
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.3708   -0.2100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    4.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    2.7908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251    4.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  9 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
  5 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C16H24NO2S/c1-16(2,17-9-11-19-12-10-17)15(18)13-5-7-14(8-6-13)20(3)4/h5-8H,9-12H2,1-4H3/q+1

> <InChIKey>
ZRYVSAVWTPABII-UHFFFAOYSA-N

> <SMILES>
[S+](C1=CC=C(C(=O)C(N2CCOCC2)(C)C)C=C1)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24NO2S

> <Major_Isotope_Mass>
294.152775008

> <ALogP>
2.240500000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00414

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone

> <Precursor_SMILES>
CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1

> <Precursor_InChI>
InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3

> <Precursor_InChIKey>
LWRBVKNFOYUCNP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
279.1292

$$$$
BTM00415
  CDK     01272321382D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.1678    4.4980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    5.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    5.7736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    7.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    7.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    8.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    8.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    9.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511    9.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056   10.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056   10.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678    4.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6592    7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1592    7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049    8.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4049    8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1506    9.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -4.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   -4.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29  5  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H52O7S2/c1-4-6-8-10-12-14-16-39-20-23-18-22(3)28(24(19-23)21-40-17-15-13-11-9-7-5-2)37-31-27(34)25(32)26(33)29(38-31)30(35)36/h18-19,25-27,29,31-34H,4-17,20-21H2,1-3H3,(H,35,36)

> <InChIKey>
XLVNIGHBAZPMRX-UHFFFAOYSA-N

> <SMILES>
S(CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=CC(=C1)CSCCCCCCCC)C)CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H52O7S2

> <Major_Isotope_Mass>
600.3154460039999

> <ALogP>
-2.0633999999999983

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00415

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-4,6-bis[(octylthio)methyl]phenol

> <Precursor_SMILES>
CCCCCCCCSCC1=CC(CSCCCCCCCC)=C(O)C(C)=C1

> <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

> <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
424.2833

$$$$
BTM00416
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -6.1482    0.1472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    4.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.1517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -6.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -6.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8984   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6486   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1486   -2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8988   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3988   -3.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1491   -5.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    6.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    5.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    4.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H44O4S3/c1-4-6-8-10-12-14-16-30-20-23-18-22(3)25(29-32(26,27)28)24(19-23)21-31-17-15-13-11-9-7-5-2/h18-19H,4-17,20-21H2,1-3H3,(H,26,27,28)

> <InChIKey>
DWRTXQTYHKXTLC-UHFFFAOYSA-N

> <SMILES>
S(CC1=C(OS(O)(=O)=O)C(=CC(=C1)CSCCCCCCCC)C)CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H44O4S3

> <Major_Isotope_Mass>
504.24017288799996

> <ALogP>
-0.6539999999999968

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00416

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-4,6-bis[(octylthio)methyl]phenol

> <Precursor_SMILES>
CCCCCCCCSCC1=CC(CSCCCCCCCC)=C(O)C(C)=C1

> <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

> <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
424.2833

$$$$
BTM00417
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -6.7107   -0.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.3024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -2.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -6.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403   -6.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2107   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9609   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4609   -1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2111   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7111   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4613   -3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9613   -3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7116   -5.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C26H46OS2/c1-5-7-9-11-13-15-17-28-21-24-19-23(3)26(27)25(20-24)22-29(4)18-16-14-12-10-8-6-2/h19-20H,5-18,21-22H2,1-4H3/p+1

> <InChIKey>
SKXHZLXWADDXMA-UHFFFAOYSA-O

> <SMILES>
[S+](CC1=C(O)C(=CC(=C1)CSCCCCCCCC)C)(CCCCCCCC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H47OS2

> <Major_Isotope_Mass>
439.306833124

> <ALogP>
-0.7494999999999972

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00417

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-4,6-bis[(octylthio)methyl]phenol

> <Precursor_SMILES>
CCCCCCCCSCC1=CC(CSCCCCCCCC)=C(O)C(C)=C1

> <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

> <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
424.2833

$$$$
BTM00418
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -6.7107   -0.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.3024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -2.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -6.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403   -6.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2107   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9609   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4609   -1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2111   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7111   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4613   -3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9613   -3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7116   -5.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 29  1  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C26H46OS2/c1-5-7-9-11-13-15-17-28-21-25-20-24(19-23(3)26(25)27)22-29(4)18-16-14-12-10-8-6-2/h19-20H,5-18,21-22H2,1-4H3/p+1

> <InChIKey>
XQAYRUHJVAMPMK-UHFFFAOYSA-O

> <SMILES>
S(CC1=C(O)C(=CC(=C1)C[S+](CCCCCCCC)C)C)CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H47OS2

> <Major_Isotope_Mass>
439.306833124

> <ALogP>
-0.7494999999999972

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00418

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Methyl-4,6-bis[(octylthio)methyl]phenol

> <Precursor_SMILES>
CCCCCCCCSCC1=CC(CSCCCCCCCC)=C(O)C(C)=C1

> <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

> <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
424.2833

$$$$
BTM00419
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    3.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H31NO7/c1-3-5-7-17(8-6-4-2)9-10-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h11-14,16,18-20H,3-10H2,1-2H3,(H,21,22)

> <InChIKey>
PEVVCHGKMDYUBD-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCCC)CCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H31NO7

> <Major_Isotope_Mass>
349.210052332

> <ALogP>
-3.094799999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00419

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-N-Dibutylaminoethanol

> <Precursor_SMILES>
CCCCN(CCO)CCCC

> <Precursor_InChI>
InChI=1S/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3

> <Precursor_InChIKey>
IWSZDQRGNFLMJS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.1779

$$$$
BTM00420
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4219   -4.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2797   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -4.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2797   -4.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C16H31NO7/c1-3-5-7-17(9-10-18,8-6-4-2)15-13(21)11(19)12(20)14(24-15)16(22)23/h11-15,18-21H,3-10H2,1-2H3/p+1

> <InChIKey>
QZUCJCLSCULIHN-UHFFFAOYSA-O

> <SMILES>
OCC[N+](CCCC)(CCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H32NO7

> <Major_Isotope_Mass>
350.217877364

> <ALogP>
-4.8580999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00420

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-N-Dibutylaminoethanol

> <Precursor_SMILES>
CCCCN(CCO)CCCC

> <Precursor_InChI>
InChI=1S/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3

> <Precursor_InChIKey>
IWSZDQRGNFLMJS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.1779

$$$$
BTM00421
  CDK     01272321382D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H23NO4S/c1-3-5-7-11(8-6-4-2)9-10-15-16(12,13)14/h3-10H2,1-2H3,(H,12,13,14)

> <InChIKey>
JNURNAPCIOIKSI-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCCC)CCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H23NO4S

> <Major_Isotope_Mass>
253.13477921599997

> <ALogP>
-1.4989000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00421

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-N-Dibutylaminoethanol

> <Precursor_SMILES>
CCCCN(CCO)CCCC

> <Precursor_InChI>
InChI=1S/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3

> <Precursor_InChIKey>
IWSZDQRGNFLMJS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.1779

$$$$
BTM00422
  CDK     01272321382D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3945   -3.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -3.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    5.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    6.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229    7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142    5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 16 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 22  2  0  0  0  0 
 23 14  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H23NO9/c1-32-15-8-6-14(7-9-15)25-22(29)16-10-12-4-2-3-5-13(12)11-17(16)33-24-20(28)18(26)19(27)21(34-24)23(30)31/h2-11,18-21,24,26-28H,1H3,(H,25,29)(H,30,31)

> <InChIKey>
ZVZHKKPFDOAMAM-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=CC=C(OC)C=C1)C=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC4=CC=CC=C4C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H23NO9

> <Major_Isotope_Mass>
469.137281316

> <ALogP>
1.932199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00422

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methoxyphenyl)-

> <Precursor_SMILES>
COC1=CC=C(NC(=O)C2=C(O)C=C3C=CC=CC3=C2)C=C1

> <Precursor_InChI>
InChI=1S/C18H15NO3/c1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h2-11,20H,1H3,(H,19,21)

> <Precursor_InChIKey>
UIXFPIHXQQZAGX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
293.1051

$$$$
BTM00423
  CDK     01272321382D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  2  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO9S/c18-11-12(19)14(16(21)22)26-15(13(11)20)17-10-3-1-2-7-6-8(27(23,24)25)4-5-9(7)10/h1-6,11-15,17-20H,(H,21,22)(H,23,24,25)

> <InChIKey>
XGLOPUHZDDZAAR-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC=2C(=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO9S

> <Major_Isotope_Mass>
399.062402124

> <ALogP>
0.010899999999999133

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00423

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Naphthalenesulfonic acid, 5-amino-

> <Precursor_SMILES>
NC1=CC=CC2=CC(=CC=C12)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)

> <Precursor_InChIKey>
UWPJYQYRSWYIGZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
223.0303

$$$$
BTM00424
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  2  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H11NO4S/c1-8(14)13-12-4-2-3-9-7-10(18(15,16)17)5-6-11(9)12/h2-7H,1H3,(H,13,14)(H,15,16,17)

> <InChIKey>
CURUHHBCJWGOPD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H11NO4S

> <Major_Isotope_Mass>
265.04087883200003

> <ALogP>
1.4793999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00424

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Naphthalenesulfonic acid, 5-amino-

> <Precursor_SMILES>
NC1=CC=CC2=CC(=CC=C12)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)

> <Precursor_InChIKey>
UWPJYQYRSWYIGZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
223.0303

$$$$
BTM00425
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.2992   -3.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -3.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -5.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977    1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C12H14N2O8/c15-7-8(16)10(12(18)19)22-11(9(7)17)13-5-3-1-2-4-6(5)14(20)21/h1-4,7-11,13,15-17H,(H,18,19)

> <InChIKey>
VEHLRRUCQAPNIT-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O8

> <Major_Isotope_Mass>
314.07501540799996

> <ALogP>
0.3041000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00425

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Nitrobenzenamine

> <Precursor_SMILES>
NC1=CC=CC=C1[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2

> <Precursor_InChIKey>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0429

$$$$
BTM00426
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.6328    3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)

> <InChIKey>
BUNFNRVLMKHKIT-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC(=O)C)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O3

> <Major_Isotope_Mass>
180.05349211599997

> <ALogP>
1.7725999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00426

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Nitrobenzenamine

> <Precursor_SMILES>
NC1=CC=CC=C1[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2

> <Precursor_InChIKey>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0429

$$$$
BTM00426
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.6328    3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)

> <InChIKey>
BUNFNRVLMKHKIT-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC(=O)C)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O3

> <Major_Isotope_Mass>
180.05349211599997

> <ALogP>
1.7725999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00426

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Nitrobenzenamine

> <Precursor_SMILES>
NC1=CC=CC=C1[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2

> <Precursor_InChIKey>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0429

$$$$
BTM00427
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.2981    4.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    5.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-4-2-1-3-5(6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)

> <InChIKey>
UADVJQJTJSOJOQ-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13NO9

> <Major_Isotope_Mass>
315.05903099600005

> <ALogP>
0.47900000000000076

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00427

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Nitrophenol

> <Precursor_SMILES>
OC1=C(C=CC=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

> <Precursor_InChIKey>
IQUPABOKLQSFBK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
139.0269

$$$$
BTM00428
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.0772    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3846   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2947    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6986    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5917    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2923    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O7/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)27-21-18(24)16(22)17(23)19(28-21)20(25)26/h9-10,12-13,16-19,21-24H,2-8,11H2,1H3,(H,25,26)

> <InChIKey>
WUFWRDJHWRPFTC-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC=C1)CCCCCCCCC)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O7

> <Major_Isotope_Mass>
396.214803364

> <ALogP>
-2.1702999999999975

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00428

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Nonylphenol

> <Precursor_SMILES>
CCCCCCCCCC1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3

> <Precursor_InChIKey>
SNQQPOLDUKLAAF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.1827

$$$$
BTM00429
  CDK     01272321382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    4.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    8.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    8.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    7.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    8.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    9.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   10.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   11.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    9.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   10.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 20  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O10/c1-29-12-10(31-17-9(26)7(24)8(25)11(32-17)16(27)28)5(2-23)30-15(12)22-4-21-6-13(18)19-3-20-14(6)22/h3-5,7-12,15,17,23-26H,2H2,1H3,(H,27,28)(H2,18,19,20)

> <InChIKey>
KWNKWZQJIXNMSO-UHFFFAOYSA-N

> <SMILES>
O1C(N2C3=NC=NC(=C3N=C2)N)C(OC)C(C1CO)OC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O10

> <Major_Isotope_Mass>
457.144491936

> <ALogP>
-3.3384999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00429

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-O-Methyladenosine

> <Precursor_SMILES>
COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

> <Precursor_InChIKey>
FPUGCISOLXNPPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00430
  CDK     01272321382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    8.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    7.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1059    5.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    7.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    7.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    9.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    9.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   11.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5639    9.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   10.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O10/c1-29-11-7(23)5(2-30-17-10(26)8(24)9(25)12(32-17)16(27)28)31-15(11)22-4-21-6-13(18)19-3-20-14(6)22/h3-5,7-12,15,17,23-26H,2H2,1H3,(H,27,28)(H2,18,19,20)

> <InChIKey>
OPROBRQKPHZCPX-UHFFFAOYSA-N

> <SMILES>
O1C(N2C3=NC=NC(=C3N=C2)N)C(OC)C(C1COC4OC(C(O)=O)C(C(C4O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O10

> <Major_Isotope_Mass>
457.144491936

> <ALogP>
-3.3384999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00430

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-O-Methyladenosine

> <Precursor_SMILES>
COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

> <Precursor_InChIKey>
FPUGCISOLXNPPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00431
  CDK     01272321382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -5.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -8.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 12 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23N5O10/c1-30-11-7(24)5(2-23)31-16(11)22-4-20-6-13(18-3-19-14(6)22)21-15-10(27)8(25)9(26)12(32-15)17(28)29/h3-5,7-12,15-16,23-27H,2H2,1H3,(H,28,29)(H,18,19,21)

> <InChIKey>
NIMIWPYEKXVEHC-UHFFFAOYSA-N

> <SMILES>
O1C(N2C3=NC=NC(=C3N=C2)NC4OC(C(O)C(O)C4O)C(O)=O)C(OC)C(C1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23N5O10

> <Major_Isotope_Mass>
457.144491936

> <ALogP>
-3.191699999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00431

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-O-Methyladenosine

> <Precursor_SMILES>
COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

> <Precursor_InChIKey>
FPUGCISOLXNPPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00432
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    9.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    7.6788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    6.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15N5O7S/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H,18,19,20)

> <InChIKey>
XARMDGPKTCAUQB-UHFFFAOYSA-N

> <SMILES>
O1C(N2C3=NC=NC(=C3N=C2)N)C(OC)C(C1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15N5O7S

> <Major_Isotope_Mass>
361.06921881999995

> <ALogP>
-1.742599999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00432

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-O-Methyladenosine

> <Precursor_SMILES>
COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

> <Precursor_InChIKey>
FPUGCISOLXNPPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00433
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6117    3.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    3.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    6.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    8.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    7.5386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    6.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15N5O7S/c1-21-8-7(23-24(18,19)20)5(2-17)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H,18,19,20)

> <InChIKey>
OPPROTILPQNTDM-UHFFFAOYSA-N

> <SMILES>
O1C(N2C3=NC=NC(=C3N=C2)N)C(OC)C(C1CO)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15N5O7S

> <Major_Isotope_Mass>
361.06921882

> <ALogP>
-1.742599999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00433

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-O-Methyladenosine

> <Precursor_SMILES>
COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

> <Precursor_InChI>
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

> <Precursor_InChIKey>
FPUGCISOLXNPPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
281.1124

$$$$
BTM00434
  CDK     01272321382D

 40 42  0  0  0  0  0  0  0  0999 V2000
  -12.1568    9.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6560    9.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3524   10.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0580    9.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671    8.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    2.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249    1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    2.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3813    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3685    7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4148    8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    5.9970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    7.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144    7.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1135    5.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    7.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    8.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    8.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   10.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    9.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   11.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 23 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)4-5-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)9-29(8-17-11-38-17)15-2-1-3-16(6-15)37-12-18-13-39-18/h1-3,6,17-21,30H,4-5,7-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

> <InChIKey>
HSAVRMOJPURYQA-UHFFFAOYSA-N

> <SMILES>
O1C(COC2=CC(N(CC3OC3)CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)=CC=C2)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36N4O10S

> <Major_Isotope_Mass>
584.215214352

> <ALogP>
-1.5924999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00434

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Oxiranemethanamine, N-[3-(2-oxiranylmethoxy)phenyl]-N-(2-oxiranylmethyl)-

> <Precursor_SMILES>
C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1

> <Precursor_InChI>
InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

> <Precursor_InChIKey>
VAGOJLCWTUPBKD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.1314

$$$$
BTM00435
  CDK     01272321382D

 40 42  0  0  0  0  0  0  0  0999 V2000
  -10.3758    4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0905    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925    2.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    4.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0814    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3941    1.8197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6885    2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9921    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2866    2.5935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5902    1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5993    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8846    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1882    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4826    2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4735    4.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7862    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7954    0.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0807    2.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0013    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3049   -0.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7069   -0.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4033    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1089   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180   -1.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8053    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 23 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)4-5-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)13-39-16-3-1-2-15(6-16)29(8-17-11-37-17)9-18-12-38-18/h1-3,6,17-21,30H,4-5,7-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

> <InChIKey>
TYYYIVJARLFUSD-UHFFFAOYSA-N

> <SMILES>
OCC(COC1=CC(N(CC2OC2)CC3OC3)=CC=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36N4O10S

> <Major_Isotope_Mass>
584.215214352

> <ALogP>
-1.5924999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00435

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Oxiranemethanamine, N-[3-(2-oxiranylmethoxy)phenyl]-N-(2-oxiranylmethyl)-

> <Precursor_SMILES>
C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1

> <Precursor_InChI>
InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

> <Precursor_InChIKey>
VAGOJLCWTUPBKD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.1314

$$$$
BTM00436
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3090    3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    5.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    4.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    5.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    4.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    1.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O8/c15-9-10(16)12(13(18)19)22-14(11(9)17)21-7-6-20-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)

> <InChIKey>
WCISAMJKNPNZGB-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=CC=C1)CCOC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O8

> <Major_Isotope_Mass>
314.100167536

> <ALogP>
-0.24309999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00436

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phenoxyethanol

> <Precursor_SMILES>
OCCOC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <Precursor_InChIKey>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0680

$$$$
BTM00437
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2289    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    1.2910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O5S/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)

> <InChIKey>
MMOKERXNMOBWHM-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=CC=C1)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O5S

> <Major_Isotope_Mass>
218.02489441999998

> <ALogP>
1.3527999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00437

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phenoxyethanol

> <Precursor_SMILES>
OCCOC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <Precursor_InChIKey>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0680

$$$$
BTM00438
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.6494    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    5.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    5.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    5.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    3.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)

> <InChIKey>
HIXLLXLCNONZRH-UHFFFAOYSA-N

> <SMILES>
O(CCC1=CC=CC=C1)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O7

> <Major_Isotope_Mass>
298.105252916

> <ALogP>
-0.1635999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00438

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phenylethanol

> <Precursor_SMILES>
OCCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <Precursor_InChIKey>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00439
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5166    1.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    1.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    2.1183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O4S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)

> <InChIKey>
DIYZUWALSKUDMZ-UHFFFAOYSA-N

> <SMILES>
O(CCC1=CC=CC=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O4S

> <Major_Isotope_Mass>
202.0299798

> <ALogP>
1.4323000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00439

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phenylethanol

> <Precursor_SMILES>
OCCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <Precursor_InChIKey>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM00440
  CDK     01272321382D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)

> <InChIKey>
AKSKFIDXFDAABG-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18O7

> <Major_Isotope_Mass>
346.105252916

> <ALogP>
1.4061999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00440

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phenylphenol

> <Precursor_SMILES>
OC1=C(C=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

> <Precursor_InChIKey>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0731

$$$$
BTM00441
  CDK     01272321382D

 29 29  0  0  1  0  0  0  0  0999 V2000
    5.7069    4.8757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    4.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6653    6.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    5.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    7.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    8.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   10.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    3.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    3.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    6.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    7.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  5 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H19O15P/c14-4(15)3-13(12(22)23,29(24,25)26)2-1-5(16)27-11-8(19)6(17)7(18)9(28-11)10(20)21/h6-9,11,17-19H,1-3H2,(H,14,15)(H,20,21)(H,22,23)(H2,24,25,26)/t6?,7?,8?,9?,11?,13-/m0/s1

> <InChIKey>
IAHSCHKKPYADTF-LJYVPCBJSA-N

> <SMILES>
P(=O)(O)(O)[C@](C(=O)O)(CC(=O)O)CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H19O15P

> <Major_Isotope_Mass>
446.046156538

> <ALogP>
-3.217300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00441

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phosphono-1,2,4-butanetricarboxylic acid

> <Precursor_SMILES>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <Precursor_InChI>
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m0/s1

> <Precursor_InChIKey>
SZHQPBJEOCHCKM-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0140

$$$$
BTM00442
  CDK     01272321382D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.5035    2.8105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    2.5551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3108    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    4.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    7.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    7.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    4.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4720    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593    4.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7861    2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0927    1.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845    0.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614    6.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7551    7.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571    7.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  5 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 18 12  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H19O15P/c14-4(15)1-2-13(12(22)23,29(24,25)26)3-5(16)27-11-8(19)6(17)7(18)9(28-11)10(20)21/h6-9,11,17-19H,1-3H2,(H,14,15)(H,20,21)(H,22,23)(H2,24,25,26)/t6?,7?,8?,9?,11?,13-/m0/s1

> <InChIKey>
PJDYYZUYVRZGSZ-LJYVPCBJSA-N

> <SMILES>
P(=O)(O)(O)[C@](C(=O)O)(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H19O15P

> <Major_Isotope_Mass>
446.046156538

> <ALogP>
-3.217300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00442

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phosphono-1,2,4-butanetricarboxylic acid

> <Precursor_SMILES>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <Precursor_InChI>
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m0/s1

> <Precursor_InChIKey>
SZHQPBJEOCHCKM-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0140

$$$$
BTM00443
  CDK     01272321382D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.5052    3.5533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    3.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    3.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    5.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7240    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    2.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    4.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    4.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    3.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    6.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    7.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    9.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    6.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    7.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    5.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 18  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H19O15P/c14-4(15)1-2-13(3-5(16)17,29(24,25)26)12(23)28-11-8(20)6(18)7(19)9(27-11)10(21)22/h6-9,11,18-20H,1-3H2,(H,14,15)(H,16,17)(H,21,22)(H2,24,25,26)/t6?,7?,8?,9?,11?,13-/m0/s1

> <InChIKey>
HAAZDHVHPPGWIR-LJYVPCBJSA-N

> <SMILES>
P(=O)(O)(O)[C@](C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H19O15P

> <Major_Isotope_Mass>
446.04615653800005

> <ALogP>
-3.217300000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00443

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phosphono-1,2,4-butanetricarboxylic acid

> <Precursor_SMILES>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <Precursor_InChI>
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m0/s1

> <Precursor_InChIKey>
SZHQPBJEOCHCKM-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0140

$$$$
BTM00444
  CDK     01272321382D

 21 20  0  0  1  0  0  0  0  0999 V2000
    2.9329   -1.8991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  5  1  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14NO10P/c11-5(10-4-7(14)15)1-2-9(8(16)17,3-6(12)13)21(18,19)20/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)(H2,18,19,20)/t9-/m0/s1

> <InChIKey>
WINAUYDOIARWAH-VIFPVBQESA-N

> <SMILES>
P(=O)(O)(O)[C@](C(=O)O)(CC(=O)O)CCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14NO10P

> <Major_Isotope_Mass>
327.035532278

> <ALogP>
-2.2517000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00444

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phosphono-1,2,4-butanetricarboxylic acid

> <Precursor_SMILES>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <Precursor_InChI>
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m0/s1

> <Precursor_InChIKey>
SZHQPBJEOCHCKM-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0140

$$$$
BTM00445
  CDK     01272321382D

 21 20  0  0  1  0  0  0  0  0999 V2000
    6.1603    1.1491    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  5  1  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14NO10P/c11-5(10-4-7(14)15)3-9(8(16)17,21(18,19)20)2-1-6(12)13/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)(H2,18,19,20)/t9-/m0/s1

> <InChIKey>
KHOMTPUHXPGBMJ-VIFPVBQESA-N

> <SMILES>
P(=O)(O)(O)[C@](C(=O)O)(CC(=O)NCC(O)=O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14NO10P

> <Major_Isotope_Mass>
327.035532278

> <ALogP>
-2.2517000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00445

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phosphono-1,2,4-butanetricarboxylic acid

> <Precursor_SMILES>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <Precursor_InChI>
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m0/s1

> <Precursor_InChIKey>
SZHQPBJEOCHCKM-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0140

$$$$
BTM00446
  CDK     01272321382D

 21 20  0  0  1  0  0  0  0  0999 V2000
    6.8300   -3.0905    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356   -2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487   -1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1998   -3.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  5  1  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14NO10P/c11-5(12)1-2-9(3-6(13)14,21(18,19)20)8(17)10-4-7(15)16/h1-4H2,(H,10,17)(H,11,12)(H,13,14)(H,15,16)(H2,18,19,20)/t9-/m0/s1

> <InChIKey>
QDWCKPWSLDFKLR-VIFPVBQESA-N

> <SMILES>
P(=O)(O)(O)[C@](C(=O)NCC(O)=O)(CC(=O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14NO10P

> <Major_Isotope_Mass>
327.035532278

> <ALogP>
-2.2517000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00446

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Phosphono-1,2,4-butanetricarboxylic acid

> <Precursor_SMILES>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <Precursor_InChI>
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m0/s1

> <Precursor_InChIKey>
SZHQPBJEOCHCKM-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0140

$$$$
BTM00447
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H25NO8/c1-6(15)4-14(3)5-7(2)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h6-11,13,15-18H,4-5H2,1-3H3,(H,19,20)

> <InChIKey>
MRQZVCVTCLEPTC-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H25NO8

> <Major_Isotope_Mass>
323.15801676

> <ALogP>
-2.4247999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00447

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propanol, 1,1'-(methylimino)bis-

> <Precursor_SMILES>
CC(O)CN(C)CC(C)O

> <Precursor_InChI>
InChI=1S/C7H17NO2/c1-6(9)4-8(3)5-7(2)10/h6-7,9-10H,4-5H2,1-3H3

> <Precursor_InChIKey>
XKQMKMVTDKYWOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
147.1259

$$$$
BTM00448
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -5.5534   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C13H25NO8/c1-6(15)4-14(3,5-7(2)16)12-10(19)8(17)9(18)11(22-12)13(20)21/h6-12,15-19H,4-5H2,1-3H3/p+1

> <InChIKey>
ULHZAXZFQVVTIY-UHFFFAOYSA-O

> <SMILES>
OC(C[N+](CC(O)C)(C)C1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H26NO8

> <Major_Isotope_Mass>
324.165841792

> <ALogP>
-4.188099999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00448

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propanol, 1,1'-(methylimino)bis-

> <Precursor_SMILES>
CC(O)CN(C)CC(C)O

> <Precursor_InChI>
InChI=1S/C7H17NO2/c1-6(9)4-8(3)5-7(2)10/h6-7,9-10H,4-5H2,1-3H3

> <Precursor_InChIKey>
XKQMKMVTDKYWOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
147.1259

$$$$
BTM00449
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H17NO5S/c1-6(9)4-8(3)5-7(2)13-14(10,11)12/h6-7,9H,4-5H2,1-3H3,(H,10,11,12)

> <InChIKey>
RSELNNWNJNKDOV-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H17NO5S

> <Major_Isotope_Mass>
227.082743644

> <ALogP>
-0.8289

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00449

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propanol, 1,1'-(methylimino)bis-

> <Precursor_SMILES>
CC(O)CN(C)CC(C)O

> <Precursor_InChI>
InChI=1S/C7H17NO2/c1-6(9)4-8(3)5-7(2)10/h6-7,9-10H,4-5H2,1-3H3

> <Precursor_InChIKey>
XKQMKMVTDKYWOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
147.1259

$$$$
BTM00450
  CDK     01272321382D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.5487    5.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    4.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    5.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    5.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    4.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435    5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    0.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    3.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    7.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589    4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604    5.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477    2.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H34N2O8/c1-10(20)8-19(7-5-6-18(3)4)9-11(2)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h10-15,17,20-23H,5-9H2,1-4H3,(H,24,25)

> <InChIKey>
FKYCGCYNAACWJC-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)CCCN(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H34N2O8

> <Major_Isotope_Mass>
394.231516048

> <ALogP>
-2.574100000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00450

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propanol, 1,1'-[[3-(dimethylamino)propyl]imino]bis-

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CC(C)O

> <Precursor_InChI>
InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3

> <Precursor_InChIKey>
FFCUXTGIVGMUKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1994

$$$$
BTM00451
  CDK     01272321382D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8981   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -6.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941   -3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -8.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954   -8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1954   -9.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -8.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 12  1  0  0  0  0 
M  CHG  1  12   1
M  END
> <InChI>
InChI=1S/C17H34N2O8/c1-10(20)8-18(9-11(2)21)6-5-7-19(3,4)16-14(24)12(22)13(23)15(27-16)17(25)26/h10-16,20-24H,5-9H2,1-4H3/p+1

> <InChIKey>
KCHMQAYIOHITCH-UHFFFAOYSA-O

> <SMILES>
OC(CN(CC(O)C)CCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H35N2O8

> <Major_Isotope_Mass>
395.23934108000003

> <ALogP>
-4.337400000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00451

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propanol, 1,1'-[[3-(dimethylamino)propyl]imino]bis-

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CC(C)O

> <Precursor_InChI>
InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3

> <Precursor_InChIKey>
FFCUXTGIVGMUKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1994

$$$$
BTM00452
  CDK     01272321382D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.5534   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -5.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C17H34N2O8/c1-10(20)8-19(9-11(2)21,7-5-6-18(3)4)16-14(24)12(22)13(23)15(27-16)17(25)26/h10-16,20-24H,5-9H2,1-4H3/p+1

> <InChIKey>
LFJGPRWVOFPMDO-UHFFFAOYSA-O

> <SMILES>
OC(C[N+](CC(O)C)(CCCN(C)C)C1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H35N2O8

> <Major_Isotope_Mass>
395.23934108

> <ALogP>
-4.337400000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00452

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propanol, 1,1'-[[3-(dimethylamino)propyl]imino]bis-

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CC(C)O

> <Precursor_InChI>
InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3

> <Precursor_InChIKey>
FFCUXTGIVGMUKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1994

$$$$
BTM00453
  CDK     01272321382D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H26N2O5S/c1-10(14)8-13(7-5-6-12(3)4)9-11(2)18-19(15,16)17/h10-11,14H,5-9H2,1-4H3,(H,15,16,17)

> <InChIKey>
HOIIFTXPVDIYDM-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)CCCN(C)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H26N2O5S

> <Major_Isotope_Mass>
298.156242932

> <ALogP>
-0.9782000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00453

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propanol, 1,1'-[[3-(dimethylamino)propyl]imino]bis-

> <Precursor_SMILES>
CC(O)CN(CCCN(C)C)CC(C)O

> <Precursor_InChI>
InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3

> <Precursor_InChIKey>
FFCUXTGIVGMUKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1994

$$$$
BTM00454
  CDK     01272321382D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -7.1835   11.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236   12.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   13.3362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   14.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236   15.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6136   14.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   12.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   13.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   12.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   12.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   14.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   12.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   10.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   11.6359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   12.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150   11.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   11.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    9.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988   11.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119   10.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7825   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   12.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9956   10.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3662   11.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8382    9.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    9.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    9.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    8.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    6.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984    5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    7.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H31N5O9S/c1-11(18(31)33-7-6-24-5-4-21-19(24)32)9-34-10-13(16(28)22-8-15(26)27)23-14(25)3-2-12(20)17(29)30/h11-13H,2-10,20H2,1H3,(H,21,32)(H,22,28)(H,23,25)(H,26,27)(H,29,30)

> <InChIKey>
ORPJCYHCLGRYKP-UHFFFAOYSA-N

> <SMILES>
O=C1N(CCN1)CCOC(=O)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H31N5O9S

> <Major_Isotope_Mass>
505.184248572

> <ALogP>
-3.032099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00454

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propenoic acid, 2-methyl-, 2-(2-oxo-1-imidazolidinyl)ethyl ester

> <Precursor_SMILES>
CC(=C)C(=O)OCCN1CCNC1=O

> <Precursor_InChI>
InChI=1S/C9H14N2O3/c1-7(2)8(12)14-6-5-11-4-3-10-9(11)13/h1,3-6H2,2H3,(H,10,13)

> <Precursor_InChIKey>
PFPUZMSQZJFLBK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.1004

$$$$
BTM00455
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.1314    4.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    7.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H20O9/c1-6(2)12(19)20-4-3-5-21-13-9(16)7(14)8(15)10(22-13)11(17)18/h7-10,13-16H,1,3-5H2,2H3,(H,17,18)

> <InChIKey>
YHNBTOIZJDKOOF-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCOC1OC(C(O)=O)C(C(C1O)O)O)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H20O9

> <Major_Isotope_Mass>
320.11073222

> <ALogP>
-1.3069999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00455

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propenoic acid, 2-methyl-, 3-hydroxypropyl ester

> <Precursor_SMILES>
CC(=C)C(=O)OCCCO

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-6(2)7(9)10-5-3-4-8/h8H,1,3-5H2,2H3

> <Precursor_InChIKey>
GNSFRPWPOGYVLO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00456
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H12O6S/c1-6(2)7(8)12-4-3-5-13-14(9,10)11/h1,3-5H2,2H3,(H,9,10,11)

> <InChIKey>
QPOCZIATSNMHHH-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCOS(O)(=O)=O)C(=C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H12O6S

> <Major_Isotope_Mass>
224.03545910399998

> <ALogP>
0.28889999999999966

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00456

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propenoic acid, 2-methyl-, 3-hydroxypropyl ester

> <Precursor_SMILES>
CC(=C)C(=O)OCCCO

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-6(2)7(9)10-5-3-4-8/h8H,1,3-5H2,2H3

> <Precursor_InChIKey>
GNSFRPWPOGYVLO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00457
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H29N3O9S/c1-10(17(28)29-6-2-5-21)8-30-9-12(15(25)19-7-14(23)24)20-13(22)4-3-11(18)16(26)27/h10-12,21H,2-9,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

> <InChIKey>
PFDSWCRSMOXXKL-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCO)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H29N3O9S

> <Major_Isotope_Mass>
451.162450508

> <ALogP>
-3.1759000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00457

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propenoic acid, 2-methyl-, 3-hydroxypropyl ester

> <Precursor_SMILES>
CC(=C)C(=O)OCCCO

> <Precursor_InChI>
InChI=1S/C7H12O3/c1-6(2)7(9)10-5-3-4-8/h8H,1,3-5H2,2H3

> <Precursor_InChIKey>
GNSFRPWPOGYVLO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
144.0786

$$$$
BTM00458
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.6479    2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    2.1501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5424    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    7.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    5.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    4.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    0.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    2.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    4.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    5.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30O7/c1-3-5-6-8-10(7-4-2)9-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)/t10-,11?,12?,13?,14?,16?/m0/s1

> <InChIKey>
YNKCBJFUWVEJKZ-BSTQEOMGSA-N

> <SMILES>
O(C[C@H](CCCCC)CCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30O7

> <Major_Isotope_Mass>
334.1991533

> <ALogP>
-2.9376999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00458

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propyl-1-heptanol

> <Precursor_SMILES>
CCCCCC(CO)CCC

> <Precursor_InChI>
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1

> <Precursor_InChIKey>
YLQLIQIAXYRMDL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1670

$$$$
BTM00459
  CDK     01272321382D

 15 14  0  0  1  0  0  0  0  0999 V2000
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -4.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -5.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H22O4S/c1-3-5-6-8-10(7-4-2)9-14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)/t10-/m0/s1

> <InChIKey>
HDJRJUZJPOXXGL-JTQLQIEISA-N

> <SMILES>
O(C[C@H](CCCCC)CCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22O4S

> <Major_Isotope_Mass>
238.12388018399997

> <ALogP>
-1.3418000000000019

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00459

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-Propyl-1-heptanol

> <Precursor_SMILES>
CCCCCC(CO)CCC

> <Precursor_InChI>
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1

> <Precursor_InChIKey>
YLQLIQIAXYRMDL-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1670

$$$$
BTM00460
  CDK     01272321382D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO7/c1-3-6(2)13-4-5-19-12-9(16)7(14)8(15)10(20-12)11(17)18/h6-10,12-16H,3-5H2,1-2H3,(H,17,18)/t6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
XBMSQBYGNHHNQO-XCVONDBYSA-N

> <SMILES>
O(CCN[C@H](CC)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO7

> <Major_Isotope_Mass>
293.147452076

> <ALogP>
-2.737999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00460

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[(1-Methylpropyl)amino]ethanol

> <Precursor_SMILES>
CCC(C)NCCO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-3-6(2)7-4-5-8/h6-8H,3-5H2,1-2H3/t6-/m0/s1

> <Precursor_InChIKey>
YTVUVYDVQNALCM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM00461
  CDK     01272321382D

 12 11  0  0  1  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H15NO4S/c1-3-6(2)7-4-5-11-12(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)/t6-/m0/s1

> <InChIKey>
BKWMUZULKQEQNQ-LURJTMIESA-N

> <SMILES>
O(CCN[C@H](CC)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H15NO4S

> <Major_Isotope_Mass>
197.07217895999997

> <ALogP>
-1.1421

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00461

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[(1-Methylpropyl)amino]ethanol

> <Precursor_SMILES>
CCC(C)NCCO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-3-6(2)7-4-5-8/h6-8H,3-5H2,1-2H3/t6-/m0/s1

> <Precursor_InChIKey>
YTVUVYDVQNALCM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM00462
  CDK     01272321382D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.2934    9.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    9.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    8.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    9.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    8.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    9.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    8.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    8.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    9.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    8.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008    9.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7973    8.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9978    3.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989    4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    3.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6992    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996    6.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3892    8.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795    9.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   10.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9977    8.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2992    9.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9895    6.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2865    6.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  7  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30O10/c1-2-3-4-22-5-6-23-7-8-24-9-10-25-16-13(19)11(17)12(18)14(26-16)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)

> <InChIKey>
ATJODJNEGFDRRS-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCOCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30O10

> <Major_Isotope_Mass>
382.18389716

> <ALogP>
-3.010799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00462

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Butoxyethoxy)ethoxy]ethanol

> <Precursor_SMILES>
CCCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3

> <Precursor_InChIKey>
COBPKKZHLDDMTB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1518

$$$$
BTM00463
  CDK     01272321382D

 18 17  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1507    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2224    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H22O7S/c1-2-3-4-14-5-6-15-7-8-16-9-10-17-18(11,12)13/h2-10H2,1H3,(H,11,12,13)

> <InChIKey>
IUDSTHHZFIHXLI-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOS(O)(=O)=O)CCOCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22O7S

> <Major_Isotope_Mass>
286.10862404399995

> <ALogP>
-1.4148999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00463

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Butoxyethoxy)ethoxy]ethanol

> <Precursor_SMILES>
CCCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3

> <Precursor_InChIKey>
COBPKKZHLDDMTB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1518

$$$$
BTM00464
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6513    7.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    7.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    7.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    8.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    7.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    2.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7545    4.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    5.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    7.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    8.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    7.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    7.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3419    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O10/c1-2-20-3-4-21-5-6-22-7-8-23-14-11(17)9(15)10(16)12(24-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

> <InChIKey>
QCRXWVAILAMPPW-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCOCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O10

> <Major_Isotope_Mass>
354.152597032

> <ALogP>
-2.144999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00464

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Ethoxyethoxy)ethoxy]ethanol

> <Precursor_SMILES>
CCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
WFSMVVDJSNMRAR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.1205

$$$$
BTM00465
  CDK     01272321382D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5526    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6243    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O7S/c1-2-12-3-4-13-5-6-14-7-8-15-16(9,10)11/h2-8H2,1H3,(H,9,10,11)

> <InChIKey>
PMBFMGIEQXCBIJ-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOS(O)(=O)=O)CCOCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O7S

> <Major_Isotope_Mass>
258.077323916

> <ALogP>
-0.5490999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00465

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Ethoxyethoxy)ethoxy]ethanol

> <Precursor_SMILES>
CCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3

> <Precursor_InChIKey>
WFSMVVDJSNMRAR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.1205

$$$$
BTM00466
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    7.4594    2.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    3.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506    4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    3.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    4.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    7.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    7.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    7.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    4.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    5.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H28O10/c1-7(4-16)22-5-8(2)23-6-9(3)24-15-12(19)10(17)11(18)13(25-15)14(20)21/h7-13,15-19H,4-6H2,1-3H3,(H,20,21)

> <InChIKey>
UXNJFYXOUHMQAJ-UHFFFAOYSA-N

> <SMILES>
O(C(CO)C)CC(OCC(OC1OC(C(O)=O)C(C(C1O)O)O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H28O10

> <Major_Isotope_Mass>
368.16824709599996

> <ALogP>
-2.8360000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00466

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Hydroxypropoxy)propoxy]propan-1-ol

> <Precursor_SMILES>
CC(O)COC(C)COC(C)CO

> <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3

> <Precursor_InChIKey>
LCZVSXRMYJUNFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.1361

$$$$
BTM00467
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8851    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    3.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    4.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    3.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    6.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H28O10/c1-7(16)4-22-8(2)5-23-9(3)6-24-15-12(19)10(17)11(18)13(25-15)14(20)21/h7-13,15-19H,4-6H2,1-3H3,(H,20,21)

> <InChIKey>
QTWSOKLCNOXREG-UHFFFAOYSA-N

> <SMILES>
O(C(COC1OC(C(O)=O)C(C(C1O)O)O)C)CC(OCC(O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H28O10

> <Major_Isotope_Mass>
368.16824709599996

> <ALogP>
-2.8360000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00467

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Hydroxypropoxy)propoxy]propan-1-ol

> <Precursor_SMILES>
CC(O)COC(C)COC(C)CO

> <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3

> <Precursor_InChIKey>
LCZVSXRMYJUNFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.1361

$$$$
BTM00468
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H20O7S/c1-7(10)4-14-8(2)5-15-9(3)6-16-17(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)

> <InChIKey>
JJAIPVFOZDCMQT-UHFFFAOYSA-N

> <SMILES>
O(C(COS(O)(=O)=O)C)CC(OCC(O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H20O7S

> <Major_Isotope_Mass>
272.09297398

> <ALogP>
-1.2400999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00468

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Hydroxypropoxy)propoxy]propan-1-ol

> <Precursor_SMILES>
CC(O)COC(C)COC(C)CO

> <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3

> <Precursor_InChIKey>
LCZVSXRMYJUNFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.1361

$$$$
BTM00469
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H20O7S/c1-7(4-10)14-5-8(2)15-6-9(3)16-17(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)

> <InChIKey>
GYUFTNRQOCQXQX-UHFFFAOYSA-N

> <SMILES>
O(C(CO)C)CC(OCC(OS(O)(=O)=O)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H20O7S

> <Major_Isotope_Mass>
272.09297398

> <ALogP>
-1.2400999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00469

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(2-Hydroxypropoxy)propoxy]propan-1-ol

> <Precursor_SMILES>
CC(O)COC(C)COC(C)CO

> <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3

> <Precursor_InChIKey>
LCZVSXRMYJUNFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.1361

$$$$
BTM00470
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.5385    2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    2.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    7.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO8/c1-13(2)3-4-19-5-6-20-12-9(16)7(14)8(15)10(21-12)11(17)18/h7-10,12,14-16H,3-6H2,1-2H3,(H,17,18)

> <InChIKey>
ZORHLUCEZIZLQB-UHFFFAOYSA-N

> <SMILES>
O(CCOC1OC(C(O)=O)C(C(C1O)O)O)CCN(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO8

> <Major_Isotope_Mass>
309.14236669600007

> <ALogP>
-1.994899999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00470

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(Dimethylamino)ethoxy]ethanol

> <Precursor_SMILES>
CN(C)CCOCCO

> <Precursor_InChI>
InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3

> <Precursor_InChIKey>
YSAANLSYLSUVHB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
133.1102

$$$$
BTM00471
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.2743   -3.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -4.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -4.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -4.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -5.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -5.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -5.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204   -3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194   -4.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15  7  1  0  0  0  0 
M  CHG  1   7   1
M  END
> <InChI>
InChI=1S/C12H23NO8/c1-13(2,3-5-20-6-4-14)11-9(17)7(15)8(16)10(21-11)12(18)19/h7-11,14-17H,3-6H2,1-2H3/p+1

> <InChIKey>
LPTPASZJLGVZRG-UHFFFAOYSA-O

> <SMILES>
O(CCO)CC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24NO8

> <Major_Isotope_Mass>
310.150191728

> <ALogP>
-3.758199999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00471

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(Dimethylamino)ethoxy]ethanol

> <Precursor_SMILES>
CN(C)CCOCCO

> <Precursor_InChI>
InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3

> <Precursor_InChIKey>
YSAANLSYLSUVHB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
133.1102

$$$$
BTM00472
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H15NO5S/c1-7(2)3-4-11-5-6-12-13(8,9)10/h3-6H2,1-2H3,(H,8,9,10)

> <InChIKey>
RRHSNESDFKVSRO-UHFFFAOYSA-N

> <SMILES>
O(CCOS(O)(=O)=O)CCN(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H15NO5S

> <Major_Isotope_Mass>
213.06709357999998

> <ALogP>
-0.39899999999999874

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00472

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[2-(Dimethylamino)ethoxy]ethanol

> <Precursor_SMILES>
CN(C)CCOCCO

> <Precursor_InChI>
InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3

> <Precursor_InChIKey>
YSAANLSYLSUVHB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
133.1102

$$$$
BTM00473
  CDK     01272321382D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -3.8374    6.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    8.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    9.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    9.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    8.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    6.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    4.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    7.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    7.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    6.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788    6.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3835    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851    4.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9816    4.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2435    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2833    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    3.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6533    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1303    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0984    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125    0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850    4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   10.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   10.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358   10.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3464    9.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    8.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6507    8.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    7.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    6.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2616    7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5662    6.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2492    8.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5406    9.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    9.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9215   10.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 18 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 14 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
  5 35  1  0  0  0  0 
  4 36  1  0  0  0  0 
  4 37  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 19  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H45NO10/c1-37(2,36(46)47)25-17-15-24(16-18-25)29(40)14-9-21-39-22-19-28(20-23-39)38(26-10-5-3-6-11-26,27-12-7-4-8-13-27)49-35-32(43)30(41)31(42)33(48-35)34(44)45/h3-8,10-13,15-18,28,30-33,35,41-43H,9,14,19-23H2,1-2H3,(H,44,45)(H,46,47)

> <InChIKey>
JAIVHEUCAJHENW-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(C1=CC=C(C(=O)CCCN2CCC(C(OC3OC(C(O)=O)C(C(C3O)O)O)(C4=CC=CC=C4)C5=CC=CC=C5)CC2)C=C1)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H45NO10

> <Major_Isotope_Mass>
675.30434664

> <ALogP>
1.9498000000000024

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00473

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,37H,9,14,19-23H2,1-2H3,(H,35,36)

> <Precursor_InChIKey>
NGAKDIWPTMPPFP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
499.2722

$$$$
BTM00474
  CDK     01272321382D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -2.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -4.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3985   -5.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   -6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9552   -7.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4731   -9.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9968   -9.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9512   -9.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116   -8.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   -8.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9074   -9.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9471  -11.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4690  -10.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4783  -10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809  -11.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7861  -12.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887  -13.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1861  -12.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809  -11.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -7.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 18 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 17 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 14 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
  5 35  1  0  0  0  0 
  4 36  1  0  0  0  0 
  4 37  1  0  0  0  0 
 38  3  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 40 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C38H45NO10/c1-37(2,36(46)49-35-32(43)30(41)31(42)33(48-35)34(44)45)25-17-15-24(16-18-25)29(40)14-9-21-39-22-19-28(20-23-39)38(47,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,30-33,35,41-43,47H,9,14,19-23H2,1-2H3,(H,44,45)

> <InChIKey>
WHARAVNMRFHXKO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(C2=CC=C(C(=O)CCCN3CCC(C(O)(C4=CC=CC=C4)C5=CC=CC=C5)CC3)C=C2)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C38H45NO10

> <Major_Isotope_Mass>
675.30434664

> <ALogP>
1.7923000000000024

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00474

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,37H,9,14,19-23H2,1-2H3,(H,35,36)

> <Precursor_InChIKey>
NGAKDIWPTMPPFP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
499.2722

$$$$
BTM00475
  CDK     01272321382D

 41 44  0  0  0  0  0  0  0  0999 V2000
    9.2546   -5.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -6.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -7.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -6.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744   -5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -4.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -2.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -4.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578   -2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568   -2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554   -5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1554   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8563   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6999   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6641   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1503    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -7.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914   -8.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197   -8.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4507   -6.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517   -7.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517   -8.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527   -6.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5536   -7.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 19 24  1  0  0  0  0 
 17 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 25 30  1  0  0  0  0 
 16 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 32  1  0  0  0  0 
  7 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
  4 34  1  0  0  0  0 
  3 35  1  0  0  0  0 
  3 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H40N2O5/c1-33(2,32(40)35-24-31(38)39)26-17-15-25(16-18-26)30(37)14-9-21-36-22-19-29(20-23-36)34(41,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,29,41H,9,14,19-24H2,1-2H3,(H,35,40)(H,38,39)

> <InChIKey>
IGEWKWRSCZPMQM-UHFFFAOYSA-N

> <SMILES>
O=C(C(C1=CC=C(C(=O)CCCN2CCC(C(O)(C3=CC=CC=C3)C4=CC=CC=C4)CC2)C=C1)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H40N2O5

> <Major_Isotope_Mass>
556.29372238

> <ALogP>
2.7578999999999967

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00475

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid

> <Precursor_SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,37H,9,14,19-23H2,1-2H3,(H,35,36)

> <Precursor_InChIKey>
NGAKDIWPTMPPFP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
499.2722

$$$$
BTM00476
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    5.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H30N2O8/c1-16(2)4-7-23-8-5-17(3)6-9-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h10-13,15,18-20H,4-9H2,1-3H3,(H,21,22)

> <InChIKey>
WRDUAAJYNRDIAM-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCOC1OC(C(O)=O)C(C(C1O)O)O)C)CCN(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H30N2O8

> <Major_Isotope_Mass>
366.20021591999995

> <ALogP>
-1.8561999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00476

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[{2-[2-(Dimethylamino)ethoxy]ethyl}(methyl)amino]ethanol

> <Precursor_SMILES>
CN(C)CCOCCN(C)CCO

> <Precursor_InChI>
InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3

> <Precursor_InChIKey>
NCUPDIHWMQEDPR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.1681

$$$$
BTM00477
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.3239   -5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -5.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -6.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -5.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -6.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -5.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -5.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -6.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -7.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -7.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1187   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8201   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -4.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201   -5.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -6.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -8.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1186   -5.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4177   -6.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -4.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4183   -3.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 11  1  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C15H30N2O8/c1-16(4-7-18)5-8-24-9-6-17(2,3)14-12(21)10(19)11(20)13(25-14)15(22)23/h10-14,18-21H,4-9H2,1-3H3/p+1

> <InChIKey>
HTSAFRWEOFLQPP-UHFFFAOYSA-O

> <SMILES>
O(CCN(CCO)C)CC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H31N2O8

> <Major_Isotope_Mass>
367.20804095200003

> <ALogP>
-3.6194999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00477

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[{2-[2-(Dimethylamino)ethoxy]ethyl}(methyl)amino]ethanol

> <Precursor_SMILES>
CN(C)CCOCCN(C)CCO

> <Precursor_InChI>
InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3

> <Precursor_InChIKey>
NCUPDIHWMQEDPR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.1681

$$$$
BTM00478
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0013   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -5.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -8.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -4.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -8.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -9.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -8.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C15H30N2O8/c1-16(2)4-8-24-9-6-17(3,5-7-18)14-12(21)10(19)11(20)13(25-14)15(22)23/h10-14,18-21H,4-9H2,1-3H3/p+1

> <InChIKey>
YYSLLYZLRIGVLC-UHFFFAOYSA-O

> <SMILES>
O(CC[N+](CCO)(C)C1OC(C(O)=O)C(C(C1O)O)O)CCN(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H31N2O8

> <Major_Isotope_Mass>
367.20804095200003

> <ALogP>
-3.6194999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00478

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[{2-[2-(Dimethylamino)ethoxy]ethyl}(methyl)amino]ethanol

> <Precursor_SMILES>
CN(C)CCOCCN(C)CCO

> <Precursor_InChI>
InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3

> <Precursor_InChIKey>
NCUPDIHWMQEDPR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.1681

$$$$
BTM00479
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
   10.3923   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H22N2O5S/c1-10(2)4-7-15-8-5-11(3)6-9-16-17(12,13)14/h4-9H2,1-3H3,(H,12,13,14)

> <InChIKey>
RGUNXMRFZKXEJI-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCOS(O)(=O)=O)C)CCN(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H22N2O5S

> <Major_Isotope_Mass>
270.12494280399994

> <ALogP>
-0.2603

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00479

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-[{2-[2-(Dimethylamino)ethoxy]ethyl}(methyl)amino]ethanol

> <Precursor_SMILES>
CN(C)CCOCCN(C)CCO

> <Precursor_InChI>
InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3

> <Precursor_InChIKey>
NCUPDIHWMQEDPR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.1681

$$$$
BTM00480
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.1405    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H21NO7/c1-11(2,12-3)4-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,12-15H,4H2,1-3H3,(H,16,17)

> <InChIKey>
IUHKNLJMLUGYFW-UHFFFAOYSA-N

> <SMILES>
O(CC(NC)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H21NO7

> <Major_Isotope_Mass>
279.131802012

> <ALogP>
-1.8173999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00480

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2-methyl-2-(methylamino)propan-1-ol

> <Precursor_SMILES>
CNC(C)(C)CO

> <Precursor_InChI>
InChI=1S/C5H13NO/c1-5(2,4-7)6-3/h6-7H,4H2,1-3H3

> <Precursor_InChIKey>
LHYBRZAQMRWQOJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
103.0997

$$$$
BTM00481
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H13NO4S/c1-5(2,6-3)4-10-11(7,8)9/h6H,4H2,1-3H3,(H,7,8,9)

> <InChIKey>
AWCXECFPGIINHJ-UHFFFAOYSA-N

> <SMILES>
O(CC(NC)(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H13NO4S

> <Major_Isotope_Mass>
183.05652889599997

> <ALogP>
-0.2214999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00481

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2-methyl-2-(methylamino)propan-1-ol

> <Precursor_SMILES>
CNC(C)(C)CO

> <Precursor_InChI>
InChI=1S/C5H13NO/c1-5(2,4-7)6-3/h6-7H,4H2,1-3H3

> <Precursor_InChIKey>
LHYBRZAQMRWQOJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
103.0997

$$$$
BTM00482
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O8/c1-2-3-4-5-6(13)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h2-5,7-10,12,14-16H,1H3,(H,17,18)/b3-2+,5-4+

> <InChIKey>
VDCPQZZSGQQVSZ-MQQKCMAXSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C/C=C/C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O8

> <Major_Isotope_Mass>
288.084517472

> <ALogP>
-0.7736000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00482

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2E,4E-Hexadienoic acid

> <Precursor_SMILES>
C\C=C\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

> <Precursor_InChIKey>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
112.0524

$$$$
BTM00483
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-5H,6H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+

> <InChIKey>
NRJHPYHCLIMQOK-MQQKCMAXSA-N

> <SMILES>
O=C(/C=C/C=C/C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO3

> <Major_Isotope_Mass>
169.073893212

> <ALogP>
0.1919999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00483

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
2E,4E-Hexadienoic acid

> <Precursor_SMILES>
C\C=C\C=C\C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

> <Precursor_InChIKey>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
112.0524

$$$$
BTM00484
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -6.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -5.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -6.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -3.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -8.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O9/c16-9-5-8(6-3-1-2-4-7(6)22-9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)

> <InChIKey>
RPKXVYRDWJPMET-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C=CC=C2)C(=C1)OC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O9

> <Major_Isotope_Mass>
338.063782028

> <ALogP>
0.20000000000000046

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00484

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2H-1-Benzopyran-2-one, 4-hydroxy-

> <Precursor_SMILES>
OC1=CC(=O)OC2=CC=CC=C12

> <Precursor_InChI>
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

> <Precursor_InChIKey>
VXIXUWQIVKSKSA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0316

$$$$
BTM00485
  CDK     01272321382D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    3.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    5.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587    7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    5.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    6.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    3.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    6.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    7.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 20 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O10/c22-12-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-13-15(12)11(8-14(23)30-13)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)

> <InChIKey>
SRQWOXPBKWVSOE-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C(O)=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C(=C1)C4=CC=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O10

> <Major_Isotope_Mass>
430.089996776

> <ALogP>
1.5783999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00485

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-phenyl-

> <Precursor_SMILES>
OC1=CC(O)=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1

> <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H

> <Precursor_InChIKey>
HUQKUJNSVHEHIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0579

$$$$
BTM00486
  CDK     01272321382D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 20  7  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O10/c22-10-6-12-15(11(8-14(23)29-12)9-4-2-1-3-5-9)13(7-10)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)

> <InChIKey>
QLSCTQVDJXSYDC-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)O)C(=C1)C4=CC=CC=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O10

> <Major_Isotope_Mass>
430.08999677599996

> <ALogP>
1.5783999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00486

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-phenyl-

> <Precursor_SMILES>
OC1=CC(O)=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1

> <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H

> <Precursor_InChIKey>
HUQKUJNSVHEHIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0579

$$$$
BTM00487
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4266   -2.7300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -2.7210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -1.4764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10F6O7/c10-8(11,12)7(9(13,14)15)22-6-3(18)1(16)2(17)4(21-6)5(19)20/h1-4,6-7,16-18H,(H,19,20)

> <InChIKey>
UVZRKXDKGGDUGP-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10F6O7

> <Major_Isotope_Mass>
344.03307198

> <ALogP>
0.040799999999999725

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00487

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
2H-Perfluoro-2-propanol

> <Precursor_SMILES>
OC(C(F)(F)F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

> <Precursor_InChIKey>
BYEAHWXPCBROCE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0009

$$$$
BTM00488
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.6734    1.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    2.9095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    2.9095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -1.2395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.2291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.0105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H2F6O4S/c4-2(5,6)1(3(7,8)9)13-14(10,11)12/h1H,(H,10,11,12)

> <InChIKey>
WWYZUANRQDMBDS-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(OS(O)(=O)=O)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H2F6O4S

> <Major_Isotope_Mass>
247.95779886399998

> <ALogP>
1.6367000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00488

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
2H-Perfluoro-2-propanol

> <Precursor_SMILES>
OC(C(F)(F)F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

> <Precursor_InChIKey>
BYEAHWXPCBROCE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0009

$$$$
BTM00489
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1214   -3.5631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214   -5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203   -6.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -6.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -5.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -4.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -4.3131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -4.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -6.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -6.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18Cl2N2O6/c19-9-5-7(1-3-11(9)21)8-2-4-12(10(20)6-8)22-17-15(25)13(23)14(24)16(28-17)18(26)27/h1-6,13-17,22-25H,21H2,(H,26,27)

> <InChIKey>
JBJKKFQBDXLHTK-UHFFFAOYSA-N

> <SMILES>
ClC1=C(N)C=CC(=C1)C2=CC(Cl)=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18Cl2N2O6

> <Major_Isotope_Mass>
428.054191656

> <ALogP>
2.195699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00489

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3'-Dichlorobenzidine

> <Precursor_SMILES>
NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

> <Precursor_InChIKey>
HUWXDEQWWKGHRV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.0221

$$$$
BTM00490
  CDK     01272321382D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -5.5221   -3.1889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -0.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -2.4374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -5.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -5.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H12Cl2N2O/c1-8(19)18-14-5-3-10(7-12(14)16)9-2-4-13(17)11(15)6-9/h2-7H,17H2,1H3,(H,18,19)

> <InChIKey>
BATADEFKYVRLOK-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H12Cl2N2O

> <Major_Isotope_Mass>
294.03266836399996

> <ALogP>
3.6641999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00490

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3'-Dichlorobenzidine

> <Precursor_SMILES>
NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

> <Precursor_InChIKey>
HUWXDEQWWKGHRV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.0221

$$$$
BTM00490
  CDK     01272321382D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -5.5221   -3.1889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -0.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -2.4374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -5.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -5.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H12Cl2N2O/c1-8(19)18-14-5-3-10(7-12(14)16)9-2-4-13(17)11(15)6-9/h2-7H,17H2,1H3,(H,18,19)

> <InChIKey>
BATADEFKYVRLOK-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H12Cl2N2O

> <Major_Isotope_Mass>
294.03266836399996

> <ALogP>
3.6641999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00490

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3'-Dichlorobenzidine

> <Precursor_SMILES>
NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

> <Precursor_InChIKey>
HUWXDEQWWKGHRV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.0221

$$$$
BTM00491
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.9511   -4.8755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -4.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -6.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -5.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -4.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -4.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -7.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -3.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -0.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -3.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8477   -3.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471   -0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -5.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -5.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O8S/c19-9-3-1-5-11(7-9)29(26,27)12-6-2-4-10(8-12)20-17-15(23)13(21)14(22)16(28-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)

> <InChIKey>
DTRFMXTXQAMALO-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC(N)=CC=C1)C2=CC(NC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O8S

> <Major_Isotope_Mass>
424.0940366

> <ALogP>
0.36069999999999874

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00491

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3'-Sulphonyldianiline

> <Precursor_SMILES>
NC1=CC=CC(=C1)S(=O)(=O)C1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0619

$$$$
BTM00492
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.3325    2.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    4.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    3.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    5.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1286    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-5-3-7-14(9-12)20(18,19)13-6-2-4-11(15)8-13/h2-9H,15H2,1H3,(H,16,17)

> <InChIKey>
FGSLZVURKYGTJP-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O3S

> <Major_Isotope_Mass>
290.072513308

> <ALogP>
1.8291999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00492

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3'-Sulphonyldianiline

> <Precursor_SMILES>
NC1=CC=CC(=C1)S(=O)(=O)C1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0619

$$$$
BTM00492
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.3325    2.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    4.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    3.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    5.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1286    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-5-3-7-14(9-12)20(18,19)13-6-2-4-11(15)8-13/h2-9H,15H2,1H3,(H,16,17)

> <InChIKey>
FGSLZVURKYGTJP-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O3S

> <Major_Isotope_Mass>
290.072513308

> <ALogP>
1.8291999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00492

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3'-Sulphonyldianiline

> <Precursor_SMILES>
NC1=CC=CC(=C1)S(=O)(=O)C1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0619

$$$$
BTM00493
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.5995    0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    2.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    4.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    5.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    5.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    4.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025    2.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    4.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O8/c1-15(2,3)7-16(4,5)6-8(17)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h9-12,14,18-20H,6-7H2,1-5H3,(H,21,22)

> <InChIKey>
YXAONLJCAHDBKQ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CC(CC(C)(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O8

> <Major_Isotope_Mass>
348.178417856

> <ALogP>
0.9194000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00493

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3,5,5-Tetramethylhexanoic acid

> <Precursor_SMILES>
CC(C)(C)CC(C)(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O2/c1-9(2,3)7-10(4,5)6-8(11)12/h6-7H2,1-5H3,(H,11,12)

> <Precursor_InChIKey>
WRPPDRMFGQJMAR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1463

$$$$
BTM00494
  CDK     01272321382D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO3/c1-11(2,3)8-12(4,5)6-9(14)13-7-10(15)16/h6-8H2,1-5H3,(H,13,14)(H,15,16)

> <InChIKey>
DOYYXQMOGCTOIG-UHFFFAOYSA-N

> <SMILES>
O=C(CC(CC(C)(C)C)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO3

> <Major_Isotope_Mass>
229.167793596

> <ALogP>
1.8849999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00494

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3,3,5,5-Tetramethylhexanoic acid

> <Precursor_SMILES>
CC(C)(C)CC(C)(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O2/c1-9(2,3)7-10(4,5)6-8(11)12/h6-7H2,1-5H3,(H,11,12)

> <Precursor_InChIKey>
WRPPDRMFGQJMAR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1463

$$$$
BTM00495
  CDK     01272321382D

 25 24  0  0  0  0  0  0  0  0999 V2000
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22ClN3O6S/c1-2-8(5-15)25-7-10(13(22)17-6-12(20)21)18-11(19)4-3-9(16)14(23)24/h2,8-10H,1,3-7,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
HWRUVSRGIQMHAC-UHFFFAOYSA-N

> <SMILES>
C(C=C)(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22ClN3O6S

> <Major_Isotope_Mass>
395.091784104

> <ALogP>
-1.2531

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00495

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4-Dichloro-1-butene

> <Precursor_SMILES>
ClCC(Cl)C=C

> <Precursor_InChI>
InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2/t4-/m1/s1

> <Precursor_InChIKey>
XVEASTGLHPVZNA-SCSAIBSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
123.9846

$$$$
BTM00496
  CDK     01272321382D

 25 24  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22ClN3O6S/c1-2-8(15)6-25-7-10(13(22)17-5-12(20)21)18-11(19)4-3-9(16)14(23)24/h2,8-10H,1,3-7,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t8-,9?,10?/m1/s1

> <InChIKey>
FXTDFUKGWXXVIK-XNWIYYODSA-N

> <SMILES>
Cl[C@H](C=C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22ClN3O6S

> <Major_Isotope_Mass>
395.091784104

> <ALogP>
-1.2531

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00496

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4-Dichloro-1-butene

> <Precursor_SMILES>
ClCC(Cl)C=C

> <Precursor_InChI>
InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2/t4-/m1/s1

> <Precursor_InChIKey>
XVEASTGLHPVZNA-SCSAIBSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
123.9846

$$$$
BTM00497
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -4.8725   -4.3131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -1.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -3.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   -3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -4.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -5.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13Cl2NO6/c13-5-2-1-4(3-6(5)14)15-11-9(18)7(16)8(17)10(21-11)12(19)20/h1-3,7-11,15-18H,(H,19,20)

> <InChIKey>
ZDJPDKHTMPSMJF-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C=CC(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13Cl2NO6

> <Major_Isotope_Mass>
337.011992496

> <ALogP>
1.1690999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00497

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4-Dichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

> <Precursor_InChIKey>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.9799

$$$$
BTM00498
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.8623    0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    3.3579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    0.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    2.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)

> <InChIKey>
SCYGGCAQZFJGRF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7Cl2NO

> <Major_Isotope_Mass>
202.990469204

> <ALogP>
2.6376

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00498

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4-Dichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

> <Precursor_InChIKey>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.9799

$$$$
BTM00498
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.8623    0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    3.3579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    0.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    2.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)

> <InChIKey>
SCYGGCAQZFJGRF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7Cl2NO

> <Major_Isotope_Mass>
202.990469204

> <ALogP>
2.6376

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00498

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3,4-Dichloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

> <Precursor_InChIKey>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
160.9799

$$$$
BTM00499
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.5957    2.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    5.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    5.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    4.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3092    5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    4.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889    2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    2.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    6.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -0.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5 11  1  1  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H26O8/c1-7(6-15(2,3)4)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7,9-12,14,17-19H,5-6H2,1-4H3,(H,20,21)/t7-,9?,10?,11?,12?,14?/m1/s1

> <InChIKey>
PLULZWSTRJYLKK-YNFRICHWSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[C@H](CC(C)(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H26O8

> <Major_Isotope_Mass>
334.16276779199995

> <ALogP>
0.003599999999999229

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00499

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,5,5-Trimethylhexanoic acid

> <Precursor_SMILES>
CC(CC(O)=O)CC(C)(C)C

> <Precursor_InChI>
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m1/s1

> <Precursor_InChIKey>
OILUAKBAMVLXGF-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1306

$$$$
BTM00500
  CDK     01272321382D

 15 14  0  0  1  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  4 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H21NO3/c1-8(6-11(2,3)4)5-9(13)12-7-10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)/t8-/m1/s1

> <InChIKey>
RMHCEWWVPRHZMD-MRVPVSSYSA-N

> <SMILES>
O=C(C[C@H](CC(C)(C)C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H21NO3

> <Major_Isotope_Mass>
215.152143532

> <ALogP>
0.9691999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00500

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3,5,5-Trimethylhexanoic acid

> <Precursor_SMILES>
CC(CC(O)=O)CC(C)(C)C

> <Precursor_InChI>
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m1/s1

> <Precursor_InChIKey>
OILUAKBAMVLXGF-SSDOTTSWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1306

$$$$
BTM00501
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.4160    2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    3.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312   -1.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329   -2.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -2.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    3.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    4.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    4.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    4.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    2.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    6.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    7.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    7.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1   7   1
M  CHG  1   9  -1
M  END
> <InChI>
InChI=1S/C13H12N2O12/c16-7-8(17)10(11(19)20)26-13(9(7)18)27-12(21)4-1-5(14(22)23)3-6(2-4)15(24)25/h1-3,7-10,13,16-18H,(H,19,20)

> <InChIKey>
QEEJHAUTBVSGEV-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC([N+](=O)[O-])=CC(=C1)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12N2O12

> <Major_Isotope_Mass>
388.03902382399997

> <ALogP>
0.8238999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00501

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,5-Dinitrobenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)

> <Precursor_InChIKey>
VYWYYJYRVSBHJQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0069

$$$$
BTM00502
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -4.5474   -4.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -2.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    1.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -4.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -2.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -1.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1   7   1
M  CHG  1   9  -1
M  END
> <InChI>
InChI=1S/C9H7N3O7/c13-8(14)4-10-9(15)5-1-6(11(16)17)3-7(2-5)12(18)19/h1-3H,4H2,(H,10,15)(H,13,14)

> <InChIKey>
PJZXWXFIUIDMBP-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC([N+](=O)[O-])=CC(=C1)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H7N3O7

> <Major_Isotope_Mass>
269.028399564

> <ALogP>
1.7894999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00502

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3,5-Dinitrobenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)

> <Precursor_InChIKey>
VYWYYJYRVSBHJQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0069

$$$$
BTM00503
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.3898    7.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    7.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    6.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    7.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    6.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    6.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9879    7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    6.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5859    7.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840    7.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    6.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   12.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   11.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   12.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    9.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    9.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    6.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979    9.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 10  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H32O12/c1-23-2-3-24-4-5-25-6-7-26-8-9-27-10-11-28-17-14(20)12(18)13(19)15(29-17)16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)

> <InChIKey>
BDWBTFQTXPEDAN-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCOCCOC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H32O12

> <Major_Isotope_Mass>
428.18937646399996

> <ALogP>
-2.6571999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00503

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6,9,12,15-Pentaoxahexadecanol

> <Precursor_SMILES>
COCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3

> <Precursor_InChIKey>
SLNYBUIEAMRFSZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1572

$$$$
BTM00504
  CDK     01272321382D

 21 20  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1195   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0478   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H24O9S/c1-15-2-3-16-4-5-17-6-7-18-8-9-19-10-11-20-21(12,13)14/h2-11H2,1H3,(H,12,13,14)

> <InChIKey>
RIHMKNPKCNGNHK-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCOS(O)(=O)=O)CCOCCOC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H24O9S

> <Major_Isotope_Mass>
332.114103348

> <ALogP>
-1.061299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00504

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6,9,12,15-Pentaoxahexadecanol

> <Precursor_SMILES>
COCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3

> <Precursor_InChIKey>
SLNYBUIEAMRFSZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1572

$$$$
BTM00505
  CDK     01272321382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.9255    5.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    6.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    7.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    6.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    6.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    7.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    4.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5379    4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    5.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    7.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    4.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    7.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    8.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    7.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    8.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063    9.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323    8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0483    9.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743    9.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5902   10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0662   -2.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4630   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721   -0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3509    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7476    1.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0069    4.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7296    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2200    1.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8319    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315   -1.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 13  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H42O12/c1-2-3-4-5-6-7-8-9-10-11-16(26)33-12-14(25)21-17(27)15(13-34-21)35-24-20(30)18(28)19(29)22(36-24)23(31)32/h14-15,17-22,24-25,27-30H,2-13H2,1H3,(H,31,32)

> <InChIKey>
SBQNWNUMOPHINX-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1O)OC2OC(C(O)=O)C(C(C2O)O)O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H42O12

> <Major_Isotope_Mass>
522.267626784

> <ALogP>
-5.955099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00505

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-dodecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.2355

$$$$
BTM00506
  CDK     01272321382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.9565    6.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465    5.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    4.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    5.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    3.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    6.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    7.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    7.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    7.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    4.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044    3.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8463    3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2724    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8143    2.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3563    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4722    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681    6.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760    6.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    7.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969    5.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    5.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    4.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    1.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469    1.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4981    3.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H42O12/c1-2-3-4-5-6-7-8-9-10-11-16(27)33-12-14(25)20-21(15(26)13-34-20)35-24-19(30)17(28)18(29)22(36-24)23(31)32/h14-15,17-22,24-26,28-30H,2-13H2,1H3,(H,31,32)

> <InChIKey>
FGGZRPYMGIFWBF-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1OC2OC(C(O)=O)C(C(C2O)O)O)O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H42O12

> <Major_Isotope_Mass>
522.267626784

> <ALogP>
-5.955099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00506

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-dodecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.2355

$$$$
BTM00507
  CDK     01272321382D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.2336    5.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    6.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    7.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    6.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    7.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    6.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    8.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   11.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   11.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    9.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    9.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   12.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    7.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    6.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7210    7.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3191    7.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6207    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9171    7.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2187    6.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5152    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    4.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    5.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30  6  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H42O12/c1-2-3-4-5-6-7-8-9-10-11-16(26)33-13-15(21-17(27)14(25)12-34-21)35-24-20(30)18(28)19(29)22(36-24)23(31)32/h14-15,17-22,24-25,27-30H,2-13H2,1H3,(H,31,32)

> <InChIKey>
FCHUFTXAMYSMKX-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(OC1OC(C(O)=O)C(C(C1O)O)O)C2OCC(C2O)O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H42O12

> <Major_Isotope_Mass>
522.267626784

> <ALogP>
-5.955099999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00507

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-dodecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.2355

$$$$
BTM00508
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.8683    4.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    6.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463    6.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    7.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623    5.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1052    3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4723    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4807    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7307    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388    6.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9722    4.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    7.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    7.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    7.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    8.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    9.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    8.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6474    9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0719    2.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5803    2.6632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6828    1.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(20)25-12-14(19)18-17(21)15(13-26-18)27-28(22,23)24/h14-15,17-19,21H,2-13H2,1H3,(H,22,23,24)

> <InChIKey>
MHVIAOVNNKFIKC-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1O)OS(O)(=O)=O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H34O9S

> <Major_Isotope_Mass>
426.192353668

> <ALogP>
-4.3591999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00508

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-dodecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.2355

$$$$
BTM00509
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.2117    2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    3.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0637    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998    5.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    1.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8241    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0741    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822    4.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3156    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    5.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    5.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    6.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    7.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0572    3.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1737    4.4325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5210    5.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    5.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(21)25-12-14(19)17-18(15(20)13-26-17)27-28(22,23)24/h14-15,17-20H,2-13H2,1H3,(H,22,23,24)

> <InChIKey>
DXMNJOPNWGVIIT-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1OS(O)(=O)=O)O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H34O9S

> <Major_Isotope_Mass>
426.192353668

> <ALogP>
-4.3591999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00509

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-dodecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.2355

$$$$
BTM00510
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0417    8.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    7.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    7.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    5.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    8.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    9.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    9.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    8.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    6.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623    9.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    5.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3575    5.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4735    4.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0154    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414    4.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5574    3.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    5.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    3.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    3.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(20)25-13-15(27-28(22,23)24)18-17(21)14(19)12-26-18/h14-15,17-19,21H,2-13H2,1H3,(H,22,23,24)

> <InChIKey>
MYGNXMOFSAMUJL-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(OS(O)(=O)=O)C1OCC(C1O)O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H34O9S

> <Major_Isotope_Mass>
426.192353668

> <ALogP>
-4.3591999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00510

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-dodecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.2355

$$$$
BTM00511
  CDK     01272321382D

 40 41  0  0  0  0  0  0  0  0999 V2000
    7.2035    6.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    8.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556    7.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4816    7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7916    9.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5975    6.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4404    5.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8075    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8159    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659    7.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6740    8.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3075    5.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    8.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    8.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    9.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    9.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    9.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   10.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   11.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   10.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122   11.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7382   11.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8541   12.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2802   11.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3961   12.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3442   -0.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7411    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501    0.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6289    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256    3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156    4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3966    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2850    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0076    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4981    2.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1100    1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7096    0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 13  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-16-18(29)25-21(31)19(17-38-25)39-28-24(34)22(32)23(33)26(40-28)27(35)36/h18-19,21-26,28-29,31-34H,2-17H2,1H3,(H,35,36)

> <InChIKey>
VLEJWOTTXSOJLI-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1O)OC2OC(C(O)=O)C(C(C2O)O)O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H50O12

> <Major_Isotope_Mass>
578.33022704

> <ALogP>
-7.107099999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00511

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-hexadecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.2981

$$$$
BTM00512
  CDK     01272321382D

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.1506    9.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    7.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    7.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    6.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    8.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   10.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   10.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    9.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    8.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    6.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    9.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    7.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985    6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9245    6.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    5.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4665    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5824    4.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0084    5.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1244    4.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5504    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0924    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2083    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6343    3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7503    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5740    8.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0819    9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   10.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    7.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    8.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201    5.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355    5.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5528    3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    6.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040    6.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)37-16-18(29)24-25(19(30)17-38-24)39-28-23(34)21(32)22(33)26(40-28)27(35)36/h18-19,21-26,28-30,32-34H,2-17H2,1H3,(H,35,36)

> <InChIKey>
MNGQOJSBCQIQIS-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1OC2OC(C(O)=O)C(C(C2O)O)O)O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H50O12

> <Major_Isotope_Mass>
578.33022704

> <ALogP>
-7.107099999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00512

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-hexadecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.2981

$$$$
BTM00513
  CDK     01272321382D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.9268    7.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    8.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    9.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    8.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    9.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    8.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   11.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   12.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   13.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   13.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   12.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   11.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   14.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    9.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    8.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    9.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158    8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0123    9.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3139    8.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6103    9.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9119    8.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2084    9.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5100    8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8064    9.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1081    8.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4045    9.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    5.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    5.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    6.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    7.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591    7.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422    5.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335    4.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34  6  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-17-19(25-21(31)18(29)16-38-25)39-28-24(34)22(32)23(33)26(40-28)27(35)36/h18-19,21-26,28-29,31-34H,2-17H2,1H3,(H,35,36)

> <InChIKey>
WMEBTERDIPTZDG-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(OC1OC(C(O)=O)C(C(C1O)O)O)C2OCC(C2O)O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H50O12

> <Major_Isotope_Mass>
578.33022704

> <ALogP>
-7.107099999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00513

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-hexadecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.2981

$$$$
BTM00514
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.1463    6.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    7.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9983    7.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4244    7.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7344    9.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5403    6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832    5.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7503    4.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7587    5.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    6.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6168    8.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2503    5.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3404    8.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144    8.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    9.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    9.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    9.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   10.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    9.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   11.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   10.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   11.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374   11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533   12.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3499    3.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8584    4.0590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4024    3.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9608    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H42O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)29-16-18(23)22-21(25)19(17-30-22)31-32(26,27)28/h18-19,21-23,25H,2-17H2,1H3,(H,26,27,28)

> <InChIKey>
ILDXHULCNJSYQN-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1O)OS(O)(=O)=O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H42O9S

> <Major_Isotope_Mass>
482.254953924

> <ALogP>
-5.511200000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00514

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-hexadecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.2981

$$$$
BTM00515
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4897    3.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2258    5.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3417    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678    4.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0778    6.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7266    2.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0937    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1021    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3521    4.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9602    5.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5937    2.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838    6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    6.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159    6.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    6.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    7.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    8.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    9.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940    8.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    9.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3352    4.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4518    5.8283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.7990    6.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0362    7.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H42O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)29-16-18(23)21-22(19(24)17-30-21)31-32(26,27)28/h18-19,21-24H,2-17H2,1H3,(H,26,27,28)

> <InChIKey>
NSKZFPLMKRYUGM-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(O)C1OCC(C1OS(O)(=O)=O)O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H42O9S

> <Major_Isotope_Mass>
482.25495392399995

> <ALogP>
-5.511200000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00515

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-hexadecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.2981

$$$$
BTM00516
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   12.7315    5.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415    7.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4675    7.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5835    6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0095    7.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196    8.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1255    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9684    4.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3355    4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3439    5.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5939    6.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2020    7.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8354    4.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9256    8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996    7.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3836    8.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    8.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    9.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    8.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    9.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    9.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   10.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    9.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   10.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   10.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   11.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   10.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   11.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7776    9.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036    9.6046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4978   10.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3845   10.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H42O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)29-17-19(31-32(26,27)28)22-21(25)18(23)16-30-22/h18-19,21-23,25H,2-17H2,1H3,(H,26,27,28)

> <InChIKey>
PFHGOOYODJYAAL-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(OS(O)(=O)=O)C1OCC(C1O)O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H42O9S

> <Major_Isotope_Mass>
482.254953924

> <ALogP>
-5.511200000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00516

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,6-Anhydro-1-O-hexadecanoylhexitol

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
402.2981

$$$$
BTM00517
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h9-14,16-19H,4-8H2,1-3H3,(H,20,21)/t10-,11?,12?,13?,14?,16?/m0/s1

> <InChIKey>
JELXOVSYJRBUFN-BSTQEOMGSA-N

> <SMILES>
O(CC[C@H](CCCC(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30O7

> <Major_Isotope_Mass>
334.1991533

> <ALogP>
-1.4518999999999982

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00517

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3,7-Dimethyloctan-1-ol

> <Precursor_SMILES>
CC(C)CCCC(C)CCO

> <Precursor_InChI>
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m0/s1

> <Precursor_InChIKey>
PRNCMAKCNVRZFX-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1670

$$$$
BTM00518
  CDK     01272321382D

 15 14  0  0  1  0  0  0  0  0999 V2000
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H22O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)/t10-/m0/s1

> <InChIKey>
RTCVAOONMOKKCM-JTQLQIEISA-N

> <SMILES>
O(CC[C@H](CCCC(C)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22O4S

> <Major_Isotope_Mass>
238.12388018399997

> <ALogP>
0.14399999999999963

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00518

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3,7-Dimethyloctan-1-ol

> <Precursor_SMILES>
CC(C)CCCC(C)CCO

> <Precursor_InChI>
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m0/s1

> <Precursor_InChIKey>
PRNCMAKCNVRZFX-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1670

$$$$
BTM00519
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.7159   -0.1290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -1.1349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    0.5335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231   -5.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986   -5.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -7.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -6.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -8.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -5.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -5.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -4.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773   -2.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -0.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0721   -4.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -6.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  8 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H18F3N3O6/c1-7-5-23(6-21-7)10-3-8(17(18,19)20)2-9(4-10)22-15-13(26)11(24)12(25)14(29-15)16(27)28/h2-6,11-15,22,24-26H,1H3,(H,27,28)

> <InChIKey>
PEIGMHGRTNBVGN-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C1=CC(N2C=NC(=C2)C)=CC(=C1)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H18F3N3O6

> <Major_Isotope_Mass>
417.11476995600003

> <ALogP>
1.0371

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00519

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

> <Precursor_SMILES>
CC1=CN(C=N1)C1=CC(=CC(N)=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3

> <Precursor_InChIKey>
WWTGXYAJVXKEKL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
241.0826

$$$$
BTM00520
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.7497   -2.7896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -4.6923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   -4.6892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -3.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -5.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -4.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131   -3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  8 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H12F3N3O/c1-8-6-19(7-17-8)12-4-10(13(14,15)16)3-11(5-12)18-9(2)20/h3-7H,1-2H3,(H,18,20)

> <InChIKey>
STAXZUKVPCPDHS-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C1=CC(N2C=NC(=C2)C)=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12F3N3O

> <Major_Isotope_Mass>
283.09324666400005

> <ALogP>
2.5056000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00520

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

> <Precursor_SMILES>
CC1=CN(C=N1)C1=CC(=CC(N)=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3

> <Precursor_InChIKey>
WWTGXYAJVXKEKL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
241.0826

$$$$
BTM00520
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.7497   -2.7896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -4.6923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   -4.6892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -3.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -5.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -4.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131   -3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  8 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  5 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H12F3N3O/c1-8-6-19(7-17-8)12-4-10(13(14,15)16)3-11(5-12)18-9(2)20/h3-7H,1-2H3,(H,18,20)

> <InChIKey>
STAXZUKVPCPDHS-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C1=CC(N2C=NC(=C2)C)=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12F3N3O

> <Major_Isotope_Mass>
283.09324666400005

> <ALogP>
2.5056000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00520

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

> <Precursor_SMILES>
CC1=CN(C=N1)C1=CC(=CC(N)=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3

> <Precursor_InChIKey>
WWTGXYAJVXKEKL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
241.0826

$$$$
BTM00521
  CDK     01272321382D

 36 35  0  0  0  0  0  0  0  0999 V2000
   18.1865   -3.7500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2224   -4.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7354   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1507   -4.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6279   -4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H37N3O11SSi/c1-13(20(30)34-8-5-9-36(31-2,32-3)33-4)11-35-12-15(18(27)22-10-17(25)26)23-16(24)7-6-14(21)19(28)29/h13-15H,5-12,21H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

> <InChIKey>
INIGPMCHKPBRJA-UHFFFAOYSA-N

> <SMILES>
[Si](OC)(OC)(OC)CCCOC(=O)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H37N3O11SSi

> <Major_Isotope_Mass>
555.191806534

> <ALogP>
-1.8884000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00521

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
3-(Trimethoxysilyl)propyl methacrylate

> <Precursor_SMILES>
CO[Si](CCCOC(=O)C(C)=C)(OC)OC

> <Precursor_InChI>
InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3

> <Precursor_InChIKey>
XDLMVUHYZWKMMD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1080

$$$$
BTM00522
  CDK     01272321382D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.6597   -6.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -4.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -4.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567   -7.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -6.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -4.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -1.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -2.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4514   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505   -1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499   -4.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516   -6.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 10 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H22N2O8/c1-29-13-8-7-10(18(26)21-11-5-3-2-4-6-11)9-12(13)22-19-16(25)14(23)15(24)17(30-19)20(27)28/h2-9,14-17,19,22-25H,1H3,(H,21,26)(H,27,28)

> <InChIKey>
UGCAFTZRKBWSKX-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=CC=CC=C1)C2=CC(NC3OC(C(O)C(O)C3O)C(O)=O)=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H22N2O8

> <Major_Isotope_Mass>
418.13761566399995

> <ALogP>
0.8489000000000014

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00522

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Amino-4-methoxybenzanilide

> <Precursor_SMILES>
COC1=C(N)C=C(C=C1)C(=O)NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)

> <Precursor_InChIKey>
LHMQDVIHBXWNII-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.1055

$$$$
BTM00523
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0010    1.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    3.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    7.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    4.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386    4.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    3.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    7.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    9.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 10 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H16N2O3/c1-11(19)17-14-10-12(8-9-15(14)21-2)16(20)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,19)(H,18,20)

> <InChIKey>
OKKCSRAWVONYNE-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=CC=CC=C1)C2=CC(NC(=O)C)=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16N2O3

> <Major_Isotope_Mass>
284.11609237199997

> <ALogP>
2.3173999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00523

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Amino-4-methoxybenzanilide

> <Precursor_SMILES>
COC1=C(N)C=C(C=C1)C(=O)NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)

> <Precursor_InChIKey>
LHMQDVIHBXWNII-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.1055

$$$$
BTM00523
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0010    1.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    3.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    7.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    4.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5386    4.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    3.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    7.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    9.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 10 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H16N2O3/c1-11(19)17-14-10-12(8-9-15(14)21-2)16(20)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,19)(H,18,20)

> <InChIKey>
OKKCSRAWVONYNE-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=CC=CC=C1)C2=CC(NC(=O)C)=C(OC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16N2O3

> <Major_Isotope_Mass>
284.11609237199997

> <ALogP>
2.3173999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00523

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Amino-4-methoxybenzanilide

> <Precursor_SMILES>
COC1=C(N)C=C(C=C1)C(=O)NC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)

> <Precursor_InChIKey>
LHMQDVIHBXWNII-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.1055

$$$$
BTM00524
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.2479   -0.3738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    0.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    2.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -2.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -4.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -4.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -6.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO9S/c14-7-8(15)10(12(17)18)22-11(9(7)16)13-5-2-1-3-6(4-5)23(19,20)21/h1-4,7-11,13-16H,(H,17,18)(H,19,20,21)

> <InChIKey>
JPKRIGUEBQULGS-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO9S

> <Major_Isotope_Mass>
349.04675206

> <ALogP>
-0.8974999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00524

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

> <Precursor_InChIKey>
ZAJAQTYSTDTMCU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.0146

$$$$
BTM00525
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9949    0.3492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -1.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO4S/c1-6(10)9-7-3-2-4-8(5-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

> <InChIKey>
OEGZBWNHMRHQKV-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO4S

> <Major_Isotope_Mass>
215.02522876799998

> <ALogP>
0.5709999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00525

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

> <Precursor_InChIKey>
ZAJAQTYSTDTMCU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.0146

$$$$
BTM00525
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9949    0.3492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -1.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO4S/c1-6(10)9-7-3-2-4-8(5-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

> <InChIKey>
OEGZBWNHMRHQKV-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO4S

> <Major_Isotope_Mass>
215.02522876799998

> <ALogP>
0.5709999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00525

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

> <Precursor_InChIKey>
ZAJAQTYSTDTMCU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.0146

$$$$
BTM00526
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.3013   -0.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    4.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    2.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -0.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    4.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    4.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO7/c13-5-2-1-3-6(4-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

> <InChIKey>
MTJLBTFSGJZORN-UHFFFAOYSA-N

> <SMILES>
O(C1=CC(N)=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO7

> <Major_Isotope_Mass>
285.08485182

> <ALogP>
-0.7313999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00526

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminophenol

> <Precursor_SMILES>
NC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

> <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00527
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.8807    0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -3.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -3.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    1.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO7/c14-6-3-1-2-5(4-6)13-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,13-17H,(H,18,19)

> <InChIKey>
HQHXCCLCOQGSHY-UHFFFAOYSA-N

> <SMILES>
OC1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO7

> <Major_Isotope_Mass>
285.08485182

> <ALogP>
-0.42709999999999987

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00527

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminophenol

> <Precursor_SMILES>
NC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

> <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00528
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0013   -1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -1.8721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.1260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H7NO4S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

> <InChIKey>
IWAJNGNXXQKWON-UHFFFAOYSA-N

> <SMILES>
O(C1=CC(N)=CC=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H7NO4S

> <Major_Isotope_Mass>
189.00957870399998

> <ALogP>
0.6779999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00528

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminophenol

> <Precursor_SMILES>
NC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

> <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00529
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5967    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)

> <InChIKey>
QLNWXBAGRTUKKI-UHFFFAOYSA-N

> <SMILES>
OC1=CC(NC(=O)C)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO2

> <Major_Isotope_Mass>
151.063328528

> <ALogP>
1.0413999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00529

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminophenol

> <Precursor_SMILES>
NC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

> <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00529
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5967    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)

> <InChIKey>
QLNWXBAGRTUKKI-UHFFFAOYSA-N

> <SMILES>
OC1=CC(NC(=O)C)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO2

> <Major_Isotope_Mass>
151.063328528

> <ALogP>
1.0413999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00529

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Aminophenol

> <Precursor_SMILES>
NC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

> <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00530
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9222   -1.0295    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366    3.4629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    3.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    3.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    3.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    4.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12BrClO7/c13-4-1-5(14)3-6(2-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

> <InChIKey>
ONFMGUBEONFUBX-UHFFFAOYSA-N

> <SMILES>
BrC1=CC(Cl)=CC(=C1)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12BrClO7

> <Major_Isotope_Mass>
381.94549250399996

> <ALogP>
1.4279999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00530

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Bromo-5-chlorophenol

> <Precursor_SMILES>
OC1=CC(Cl)=CC(Br)=C1

> <Precursor_InChI>
InChI=1S/C6H4BrClO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H

> <Precursor_InChIKey>
GMGWXLPFRHYWAS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.9134

$$$$
BTM00531
  CDK     01272321382D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -3.8977   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15ClO8/c10-1-3(11)2-17-9-6(14)4(12)5(13)7(18-9)8(15)16/h3-7,9,11-14H,1-2H2,(H,15,16)/t3-,4?,5?,6?,7?,9?/m1/s1

> <InChIKey>
XGARXTFHPRHJIS-DQYPJJBZSA-N

> <SMILES>
ClC[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15ClO8

> <Major_Isotope_Mass>
286.04554512

> <ALogP>
-1.848199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00531

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloro-1,2-propanediol

> <Precursor_SMILES>
OCC(O)CCl

> <Precursor_InChI>
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1

> <Precursor_InChIKey>
SSZWWUDQMAHNAQ-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
110.0134

$$$$
BTM00532
  CDK     01272321382D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -4.2235    0.4648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.7192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6358    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    2.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    3.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  4  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15ClO8/c10-1-3(2-11)17-9-6(14)4(12)5(13)7(18-9)8(15)16/h3-7,9,11-14H,1-2H2,(H,15,16)/t3-,4?,5?,6?,7?,9?/m1/s1

> <InChIKey>
BIGCTWVBIHCEKU-DQYPJJBZSA-N

> <SMILES>
ClC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15ClO8

> <Major_Isotope_Mass>
286.04554512

> <ALogP>
-1.848199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00532

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloro-1,2-propanediol

> <Precursor_SMILES>
OCC(O)CCl

> <Precursor_InChI>
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1

> <Precursor_InChIKey>
SSZWWUDQMAHNAQ-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
110.0134

$$$$
BTM00533
  CDK     01272321382D

 10  9  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H7ClO5S/c4-1-3(5)2-9-10(6,7)8/h3,5H,1-2H2,(H,6,7,8)/t3-/m1/s1

> <InChIKey>
PKHSYECOARTNJZ-GSVOUGTGSA-N

> <SMILES>
ClC[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H7ClO5S

> <Major_Isotope_Mass>
189.97027200399998

> <ALogP>
-0.2522999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00533

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloro-1,2-propanediol

> <Precursor_SMILES>
OCC(O)CCl

> <Precursor_InChI>
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1

> <Precursor_InChIKey>
SSZWWUDQMAHNAQ-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
110.0134

$$$$
BTM00534
  CDK     01272321382D

 10  9  0  0  1  0  0  0  0  0999 V2000
    6.4952    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C3H7ClO5S/c4-1-3(2-5)9-10(6,7)8/h3,5H,1-2H2,(H,6,7,8)/t3-/m1/s1

> <InChIKey>
LTXFWIWKFQIHRY-GSVOUGTGSA-N

> <SMILES>
ClC[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H7ClO5S

> <Major_Isotope_Mass>
189.970272004

> <ALogP>
-0.2522999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00534

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloro-1,2-propanediol

> <Precursor_SMILES>
OCC(O)CCl

> <Precursor_InChI>
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1

> <Precursor_InChIKey>
SSZWWUDQMAHNAQ-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
110.0134

$$$$
BTM00535
  CDK     01272321382D

 25 24  0  0  1  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H23N3O8S/c14-8(13(23)24)1-2-10(19)16-9(6-25-5-7(18)4-17)12(22)15-3-11(20)21/h7-9,17-18H,1-6,14H2,(H,15,22)(H,16,19)(H,20,21)(H,23,24)/t7-,8?,9?/m0/s1

> <InChIKey>
YNSVGWKUROKGFX-UEJVZZJDSA-N

> <SMILES>
C([C@@H](O)CO)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H23N3O8S

> <Major_Isotope_Mass>
381.12058569600003

> <ALogP>
-3.6138999999999983

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00535

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloro-1,2-propanediol

> <Precursor_SMILES>
OCC(O)CCl

> <Precursor_InChI>
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1

> <Precursor_InChIKey>
SSZWWUDQMAHNAQ-GSVOUGTGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
110.0134

$$$$
BTM00536
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1921   -6.0052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -5.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -5.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14ClNO6/c13-5-2-1-3-6(4-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,(H,18,19)

> <InChIKey>
IOCYMSLTJPAGLC-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14ClNO6

> <Major_Isotope_Mass>
303.050964848

> <ALogP>
0.5047

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00536

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

> <Precursor_InChIKey>
PNPCRKVUWYDDST-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0188

$$$$
BTM00537
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.2689    1.6902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -2.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)

> <InChIKey>
MUUQHCOAOLLHIL-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(NC(=O)C)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8ClNO

> <Major_Isotope_Mass>
169.029441556

> <ALogP>
1.9731999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00537

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

> <Precursor_InChIKey>
PNPCRKVUWYDDST-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0188

$$$$
BTM00537
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.2689    1.6902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -2.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)

> <InChIKey>
MUUQHCOAOLLHIL-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(NC(=O)C)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8ClNO

> <Major_Isotope_Mass>
169.029441556

> <ALogP>
1.9731999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00537

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Chloroaniline

> <Precursor_SMILES>
NC1=CC(Cl)=CC=C1

> <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

> <Precursor_InChIKey>
PNPCRKVUWYDDST-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0188

$$$$
BTM00538
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0080   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7982    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
 13 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O9/c1-2-22-9-5-7(6-16)3-4-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3-6,10-13,15,17-19H,2H2,1H3,(H,20,21)

> <InChIKey>
LAHWSWRFPFIOQI-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O9

> <Major_Isotope_Mass>
342.095082156

> <ALogP>
0.008600000000000912

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00538

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Ethoxy-4-hydroxybenzaldehyde

> <Precursor_SMILES>
CCOC1=C(O)C=CC(C=O)=C1

> <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

> <Precursor_InChIKey>
CBOQJANXLMLOSS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0629

$$$$
BTM00539
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.5563    0.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -2.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -3.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -5.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10O6S/c1-2-14-9-5-7(6-10)3-4-8(9)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)

> <InChIKey>
INWCBLZUFOTAND-UHFFFAOYSA-N

> <SMILES>
O=CC1=CC(OCC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10O6S

> <Major_Isotope_Mass>
246.01980903999998

> <ALogP>
1.4180000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00539

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Ethoxy-4-hydroxybenzaldehyde

> <Precursor_SMILES>
CCOC1=C(O)C=CC(C=O)=C1

> <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

> <Precursor_InChIKey>
CBOQJANXLMLOSS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0629

$$$$
BTM00540
  CDK     01272321382D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  7  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O9/c1-8(2)14(18(5,6)7-25-16(24)9(3)4)27-17-12(21)10(19)11(20)13(26-17)15(22)23/h8-14,17,19-21H,7H2,1-6H3,(H,22,23)/t10?,11?,12?,13?,14-,17?/m0/s1

> <InChIKey>
UFNDUQVECWBZFS-FJQRJWFBSA-N

> <SMILES>
O=C(OCC([C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C(C)C)(C)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O9

> <Major_Isotope_Mass>
392.204632604

> <ALogP>
-0.013499999999998999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00540

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate

> <Precursor_SMILES>
CC(C)C(O)C(C)(C)COC(=O)C(C)C

> <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3/t10-/m0/s1

> <Precursor_InChIKey>
DAFHKNAQFPVRKR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.1725

$$$$
BTM00541
  CDK     01272321382D

 19 18  0  0  1  0  0  0  0  0999 V2000
    7.9724   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5705    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H24O6S/c1-8(2)10(18-19(14,15)16)12(5,6)7-17-11(13)9(3)4/h8-10H,7H2,1-6H3,(H,14,15,16)/t10-/m0/s1

> <InChIKey>
ZUKJNCIYENYNPN-JTQLQIEISA-N

> <SMILES>
O=C(OCC([C@@H](OS(O)(=O)=O)C(C)C)(C)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24O6S

> <Major_Isotope_Mass>
296.129359488

> <ALogP>
1.5824000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00541

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate

> <Precursor_SMILES>
CC(C)C(O)C(C)(C)COC(=O)C(C)C

> <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3/t10-/m0/s1

> <Precursor_InChIKey>
DAFHKNAQFPVRKR-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.1725

$$$$
BTM00542
  CDK     01272321382D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    5.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    6.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229    7.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142    5.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4 14  2  0  0  0  0 
 15  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H16O9/c18-11-12(19)14(16(23)24)26-17(13(11)20)25-10-6-8-4-2-1-3-7(8)5-9(10)15(21)22/h1-6,11-14,17-20H,(H,21,22)(H,23,24)

> <InChIKey>
QCODWLOGOMGWGX-UHFFFAOYSA-N

> <SMILES>
O=C(O)C=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC3=CC=CC=C3C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H16O9

> <Major_Isotope_Mass>
364.079432092

> <ALogP>
0.40989999999999793

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00542

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2-naphthoic acid

> <Precursor_SMILES>
OC(=O)C1=CC2=C(C=CC=C2)C=C1O

> <Precursor_InChI>
InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)

> <Precursor_InChIKey>
ALKYHXVLJMQRLQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0473

$$$$
BTM00543
  CDK     01272321382D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988   -3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3861   -3.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4097   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    0.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893   -6.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -6.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4 14  2  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H16O9/c18-10-6-8-4-2-1-3-7(8)5-9(10)16(24)26-17-13(21)11(19)12(20)14(25-17)15(22)23/h1-6,11-14,17-21H,(H,22,23)

> <InChIKey>
RLINGIAWGHHDCV-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=2C(O)=CC3=CC=CC=C3C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H16O9

> <Major_Isotope_Mass>
364.079432092

> <ALogP>
0.40989999999999793

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00543

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2-naphthoic acid

> <Precursor_SMILES>
OC(=O)C1=CC2=C(C=CC=C2)C=C1O

> <Precursor_InChI>
InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)

> <Precursor_InChIKey>
ALKYHXVLJMQRLQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0473

$$$$
BTM00544
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H11NO4/c15-11-6-9-4-2-1-3-8(9)5-10(11)13(18)14-7-12(16)17/h1-6,15H,7H2,(H,14,18)(H,16,17)

> <InChIKey>
NBCRYERAYJIPBX-UHFFFAOYSA-N

> <SMILES>
O=C(C=1C(O)=CC2=CC=CC=C2C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H11NO4

> <Major_Isotope_Mass>
245.068807832

> <ALogP>
1.3754999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00544

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-2-naphthoic acid

> <Precursor_SMILES>
OC(=O)C1=CC2=C(C=CC=C2)C=C1O

> <Precursor_InChI>
InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)

> <Precursor_InChIKey>
ALKYHXVLJMQRLQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0473

$$$$
BTM00545
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2982    3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    2.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    4.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976    1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    3.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6495    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9587   -1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680   -3.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9457    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2476    0.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9401    2.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 12 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 17 22  2  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 28 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H22N2O12S/c1-10-6-7-14(15(8-10)39(34,35)36)25-26-16-12-5-3-2-4-11(12)9-13(22(30)31)20(16)37-24-19(29)17(27)18(28)21(38-24)23(32)33/h2-9,17-19,21,24,27-29H,1H3,(H,30,31)(H,32,33)(H,34,35,36)/b26-25+

> <InChIKey>
IOEONKYNEZQHGG-OCEACIFDSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N=NC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C(=O)O)=CC=4C2=CC=CC4)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H22N2O12S

> <Major_Isotope_Mass>
562.089345144

> <ALogP>
2.8194999999999992

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00545

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)diazenyl]-2-naphthalenecarboxylic acid

> <Precursor_SMILES>
CC1=CC=C(N=NC2=C(O)C(=CC3=C2C=CC=C3)C(O)=O)C(=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26)

> <Precursor_InChIKey>
JYNBEDVXQNFTOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
386.0572

$$$$
BTM00546
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -0.0001    5.2498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    4.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    4.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -2.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8176   -3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -5.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1260   -5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -5.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1140   -2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4156   -3.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1088   -1.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 12 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 17 22  2  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 15 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H22N2O12S/c1-10-6-7-14(15(8-10)39(34,35)36)25-26-16-12-5-3-2-4-11(12)9-13(17(16)27)23(33)38-24-20(30)18(28)19(29)21(37-24)22(31)32/h2-9,18-21,24,27-30H,1H3,(H,31,32)(H,34,35,36)/b26-25+

> <InChIKey>
HAGKRFFHDFJRPU-OCEACIFDSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N=NC2=C(O)C(C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)=CC=4C2=CC=CC4)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H22N2O12S

> <Major_Isotope_Mass>
562.089345144

> <ALogP>
2.8194999999999992

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00546

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)diazenyl]-2-naphthalenecarboxylic acid

> <Precursor_SMILES>
CC1=CC=C(N=NC2=C(O)C(=CC3=C2C=CC=C3)C(O)=O)C(=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26)

> <Precursor_InChIKey>
JYNBEDVXQNFTOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
386.0572

$$$$
BTM00547
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.0001    5.2498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    4.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    4.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -6.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 12 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 16 21  2  0  0  0  0 
  6 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H17N3O7S/c1-11-6-7-15(16(8-11)31(28,29)30)22-23-18-13-5-3-2-4-12(13)9-14(19(18)26)20(27)21-10-17(24)25/h2-9,26H,10H2,1H3,(H,21,27)(H,24,25)(H,28,29,30)/b23-22+

> <InChIKey>
SGCNMKOKANCHRF-GHVJWSGMSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(N=NC2=C(O)C(C(=O)NCC(O)=O)=CC=3C2=CC=CC3)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H17N3O7S

> <Major_Isotope_Mass>
443.07872088400006

> <ALogP>
3.7851000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00547

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)diazenyl]-2-naphthalenecarboxylic acid

> <Precursor_SMILES>
CC1=CC=C(N=NC2=C(O)C(=CC3=C2C=CC=C3)C(O)=O)C(=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26)

> <Precursor_InChIKey>
JYNBEDVXQNFTOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
386.0572

$$$$
BTM00548
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.1615    4.2747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    4.2739    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    3.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    5.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    6.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    5.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    5.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    5.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    2.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    1.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 16  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H24O9SSi/c1-18-23(19-2,20-3)6-4-5-22-12-9(15)7(13)8(14)10(21-12)11(16)17/h7-10,12-15H,4-6H2,1-3H3,(H,16,17)

> <InChIKey>
BCLZUWFBDBQBPI-UHFFFAOYSA-N

> <SMILES>
S(CCC[Si](OC)(OC)OC)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24O9SSi

> <Major_Isotope_Mass>
372.09102987800003

> <ALogP>
-0.7978999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00548

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Mercaptopropyltrimethoxysilane

> <Precursor_SMILES>
CO[Si](CCCS)(OC)OC

> <Precursor_InChI>
InChI=1S/C6H16O3SSi/c1-7-11(8-2,9-3)6-4-5-10/h10H,4-6H2,1-3H3

> <Precursor_InChIKey>
UUEWCQRISZBELL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0589

$$$$
BTM00549
  CDK     01272321382D

 31 30  0  0  0  0  0  0  0  0999 V2000
   12.9904   -4.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.1914    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2224   -5.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7354   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1507   -5.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6279   -5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.4414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H31N3O9S2Si/c1-26-31(27-2,28-3)8-4-7-29-30-10-12(15(23)18-9-14(21)22)19-13(20)6-5-11(17)16(24)25/h11-12H,4-10,17H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
DMNXLEOWPRRDHC-UHFFFAOYSA-N

> <SMILES>
S(CCC[Si](OC)(OC)OC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H31N3O9S2Si

> <Major_Isotope_Mass>
501.12709810200005

> <ALogP>
-1.5131000000000017

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00549

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Mercaptopropyltrimethoxysilane

> <Precursor_SMILES>
CO[Si](CCCS)(OC)OC

> <Precursor_InChI>
InChI=1S/C6H16O3SSi/c1-7-11(8-2,9-3)6-4-5-10/h10H,4-6H2,1-3H3

> <Precursor_InChIKey>
UUEWCQRISZBELL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0589

$$$$
BTM00550
  CDK     01272321382D

 25 26  0  0  1  0  0  0  0  0999 V2000
    4.5295    5.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    4.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6666    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    4.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8632    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679    6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    7.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398   -0.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    2.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311    4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    5.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    6.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    4.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412    5.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    2.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  4 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H26O7/c1-11(7-8-12-5-3-2-4-6-12)9-10-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h2-6,11,13-16,18-21H,7-10H2,1H3,(H,22,23)/t11-,13?,14?,15?,16?,18?/m0/s1

> <InChIKey>
NNQCIPCPEUKQSA-AXHXJEIGSA-N

> <SMILES>
O(CC[C@H](CCC1=CC=CC=C1)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H26O7

> <Major_Isotope_Mass>
354.167853172

> <ALogP>
-0.2557999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00550

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methyl-5-phenylpentan-1-ol

> <Precursor_SMILES>
CC(CCO)CCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-/m0/s1

> <Precursor_InChIKey>
OXYRENDGHPGWKV-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.1357

$$$$
BTM00551
  CDK     01272321382D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -5.8846    4.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    5.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    5.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    6.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4827    4.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1836    5.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    6.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1478    6.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  4 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O4S/c1-11(9-10-16-17(13,14)15)7-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,13,14,15)/t11-/m0/s1

> <InChIKey>
RWUCGPAWUMWPHF-NSHDSACASA-N

> <SMILES>
O(CC[C@H](CCC1=CC=CC=C1)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O4S

> <Major_Isotope_Mass>
258.092580056

> <ALogP>
1.3401

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00551

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methyl-5-phenylpentan-1-ol

> <Precursor_SMILES>
CC(CCO)CCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-/m0/s1

> <Precursor_InChIKey>
OXYRENDGHPGWKV-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.1357

$$$$
BTM00552
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.2982   -3.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -3.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -3.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -5.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO6/c1-6-3-2-4-7(5-6)14-12-10(17)8(15)9(16)11(20-12)13(18)19/h2-5,8-12,14-17H,1H3,(H,18,19)

> <InChIKey>
RVVUWIFASUDJMU-UHFFFAOYSA-N

> <SMILES>
N(C1=CC(=CC=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO6

> <Major_Isotope_Mass>
283.105587264

> <ALogP>
0.1991000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00552

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methylaniline

> <Precursor_SMILES>
CC1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

> <Precursor_InChIKey>
JJYPMNFTHPTTDI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
107.0734

$$$$
BTM00553
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.6471   -2.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -2.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -4.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

> <InChIKey>
ALMHSXDYCFOZQD-UHFFFAOYSA-N

> <SMILES>
N(C1=CC(=CC=C1)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO

> <Major_Isotope_Mass>
149.084063972

> <ALogP>
1.6675999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00553

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methylaniline

> <Precursor_SMILES>
CC1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

> <Precursor_InChIKey>
JJYPMNFTHPTTDI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
107.0734

$$$$
BTM00553
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.6471   -2.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -2.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -4.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

> <InChIKey>
ALMHSXDYCFOZQD-UHFFFAOYSA-N

> <SMILES>
N(C1=CC(=CC=C1)C)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO

> <Major_Isotope_Mass>
149.084063972

> <ALogP>
1.6675999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00553

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Methylaniline

> <Precursor_SMILES>
CC1=CC(N)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

> <Precursor_InChIKey>
JJYPMNFTHPTTDI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
107.0734

$$$$
BTM00554
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.7629    2.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    0.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    2.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -0.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    6.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    4.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    4.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    4.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    4.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    2.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112    0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C8H10N4O9/c13-1-2(14)4(6(16)17)21-5(3(1)15)11-8(18)9-7(10-11)12(19)20/h1-5,13-15H,(H,16,17)(H,9,10,18)

> <InChIKey>
WJPWFGAGQGNXJT-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=NN(C(N1)=O)C2C(C(O)C(C(O2)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N4O9

> <Major_Isotope_Mass>
306.0447779

> <ALogP>
-0.8141000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00554

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Nitro-1,2,4-triazole-5-one

> <Precursor_SMILES>
[O-][N+](=O)C1=NNC(=O)N1

> <Precursor_InChI>
InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)

> <Precursor_InChIKey>
QJTIRVUEVSKJTK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0126

$$$$
BTM00555
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.4865   -0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    1.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    4.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011    6.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    4.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  6 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  4 16  1  0  0  0  0 
  3 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H18O9/c20-13-14(21)16(17(23)24)27-19(15(13)22)28-18(25)10-5-4-8-12(9-10)26-11-6-2-1-3-7-11/h1-9,13-16,19-22H,(H,23,24)

> <InChIKey>
AREJRLCRWVGGGN-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC(OC3=CC=CC=C3)=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H18O9

> <Major_Isotope_Mass>
390.095082156

> <ALogP>
1.4564999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00555

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Phenoxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC(OC2=CC=CC=C2)=CC=C1

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

> <Precursor_InChIKey>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0629

$$$$
BTM00556
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.4294    2.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231    1.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3228    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -0.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0250    1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  5 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H13NO4/c17-14(18)10-16-15(19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,16,19)(H,17,18)

> <InChIKey>
IHTUCGBIFBJPEK-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC(OC2=CC=CC=C2)=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H13NO4

> <Major_Isotope_Mass>
271.084457896

> <ALogP>
2.4220999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00556

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Phenoxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC(OC2=CC=CC=C2)=CC=C1

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

> <Precursor_InChIKey>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0629

$$$$
BTM00557
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2946    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    7.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    7.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    4.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    4.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O7/c16-10-11(17)13(14(19)20)22-15(12(10)18)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10-13,15-18H,4,7-8H2,(H,19,20)

> <InChIKey>
YOSCEDHKXUAGCX-UHFFFAOYSA-N

> <SMILES>
O(CCCC1=CC=CC=C1)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O7

> <Major_Isotope_Mass>
312.12090298

> <ALogP>
-0.6447999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00557

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Phenyl-1-propanol

> <Precursor_SMILES>
OCCCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

> <Precursor_InChIKey>
VAJVDSVGBWFCLW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0888

$$$$
BTM00558
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.9360    3.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    4.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    4.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    4.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    3.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341    3.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    4.0470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12O4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)

> <InChIKey>
YLMGHAIVYBOKKH-UHFFFAOYSA-N

> <SMILES>
O(CCCC1=CC=CC=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12O4S

> <Major_Isotope_Mass>
216.04562986399998

> <ALogP>
0.9511000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00558

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
3-Phenyl-1-propanol

> <Precursor_SMILES>
OCCCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

> <Precursor_InChIKey>
VAJVDSVGBWFCLW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0888

$$$$
BTM00559
  CDK     01272321382D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -8.3647    2.0227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4684    3.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8563    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7554    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6381   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9119   -3.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4036   -2.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3031   -4.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282   -3.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631   -1.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -2.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -2.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3165   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -4.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -5.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -7.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -6.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -2.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3753   -5.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8856   -5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7731   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1726   -7.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0625   -9.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766   -8.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -9.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748   -6.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -6.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2642   -6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1510   -7.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8685   -4.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
 13 15  1  4  0  0  0 
 15 16  2  0  0  0  0 
 17 16  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 30 12  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C22H21N5O13S/c1-9-14(20(31)26(25-9)10-5-3-2-4-6-10)24-23-12-7-11(41(36,37)38)8-13(27(34)35)18(12)39-22-17(30)15(28)16(29)19(40-22)21(32)33/h2-8,14-17,19,22,28-30H,1H3,(H,32,33)(H,36,37,38)/b24-23+/t14-,15?,16?,17?,19?,22?/m0/s1

> <InChIKey>
RFRXJADHUOISIZ-AILCRQEESA-N

> <SMILES>
S(=O)(=O)(O)C1=CC([N+](=O)[O-])=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)N=N[C@@H]3C(=O)N(C4=CC=CC=C4)N=C3C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H21N5O13S

> <Major_Isotope_Mass>
595.085656732

> <ALogP>
1.0570000000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00559

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-[2-(4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-5-nitrobenzenesulfonic acid

> <Precursor_SMILES>
CC1=NN(C(=O)C1N=NC1=CC(=CC(=C1O)N(=O)=O)S(O)(=O)=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C16H13N5O7S/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25/h2-8,14,22H,1H3,(H,26,27,28)/t14-/m0/s1

> <Precursor_InChIKey>
QUANISJMUGIEPC-AWEZNQCLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
419.0535

$$$$
BTM00560
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -8.9878    0.2829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4435   -0.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8841   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5971    1.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4961    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204    1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    2.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    3.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    2.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8866   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -2.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -4.3010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2236   -4.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -3.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -6.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -6.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -8.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -9.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -8.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -6.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -6.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    0.8664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
 13 15  1  4  0  0  0 
 15 16  2  0  0  0  0 
 17 16  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 21 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 12  1  0  0  0  0 
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C16H13N5O10S2/c1-9-14(16(22)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(32(25,26)27)8-13(21(23)24)15(12)31-33(28,29)30/h2-8,14H,1H3,(H,25,26,27)(H,28,29,30)/b18-17+/t14-/m0/s1

> <InChIKey>
MFWTYHUGIWTINZ-YWMAMYRUSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC([N+](=O)[O-])=C(OS(O)(=O)=O)C(=C1)N=N[C@@H]2C(=O)N(C3=CC=CC=C3)N=C2C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H13N5O10S2

> <Major_Isotope_Mass>
499.010383616

> <ALogP>
2.4663999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00560

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
3-[2-(4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-5-nitrobenzenesulfonic acid

> <Precursor_SMILES>
CC1=NN(C(=O)C1N=NC1=CC(=CC(=C1O)N(=O)=O)S(O)(=O)=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C16H13N5O7S/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25/h2-8,14,22H,1H3,(H,26,27,28)/t14-/m0/s1

> <Precursor_InChIKey>
QUANISJMUGIEPC-AWEZNQCLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
419.0535

$$$$
BTM00561
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.4802    6.1995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    7.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    7.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    5.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    3.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752    5.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    6.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    5.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    6.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    5.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    3.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    6.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    3.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    3.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    6.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    6.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    7.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H19O10P/c16-9(6-7-26(22,23)8-4-2-1-3-5-8)24-15-12(19)10(17)11(18)13(25-15)14(20)21/h1-5,10-13,15,17-19H,6-7H2,(H,20,21)(H,22,23)

> <InChIKey>
RVZVTZAWBDGGSW-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H19O10P

> <Major_Isotope_Mass>
390.071583438

> <ALogP>
-0.9102999999999991

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00561

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
3-[Hydroxy(phenyl)phosphoryl]propanoic acid

> <Precursor_SMILES>
OC(=O)CCP(O)(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
MORLYCDUFHDZKO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0394

$$$$
BTM00562
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14NO5P/c13-10(12-8-11(14)15)6-7-18(16,17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)(H,16,17)

> <InChIKey>
FKTVZRBHWNFAPO-UHFFFAOYSA-N

> <SMILES>
P(=O)(O)(C1=CC=CC=C1)CCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14NO5P

> <Major_Isotope_Mass>
271.06095917799996

> <ALogP>
0.055300000000000904

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00562

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
3-[Hydroxy(phenyl)phosphoryl]propanoic acid

> <Precursor_SMILES>
OC(=O)CCP(O)(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
MORLYCDUFHDZKO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0394

$$$$
BTM00563
  CDK     01272321382D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.0115   11.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   10.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    9.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    8.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    5.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    5.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864    6.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    3.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    3.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    5.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    8.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    9.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   12.6218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   14.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   14.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   14.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   14.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   16.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   14.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7777   14.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780   14.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   12.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   14.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   14.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   16.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   16.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   17.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   17.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   16.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   17.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   16.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   18.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  3  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  6 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N4O6S/c25-11-17-3-1-2-4-18(17)16-7-5-15(6-8-16)13-35-14-20(23(32)27-12-22(30)31)28-21(29)10-9-19(26)24(33)34/h1-8,19-20H,9-10,12-14,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

> <InChIKey>
KVIQWKLNBRESOG-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N4O6S

> <Major_Isotope_Mass>
498.157305552

> <ALogP>
0.41699999999999937

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00563

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4'-Bromomethyl-2-cyanobiphenyl

> <Precursor_SMILES>
BrCC1=CC=C(C=C1)C1=CC=CC=C1C#N

> <Precursor_InChI>
InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2

> <Precursor_InChIKey>
LFFIEVAMVPCZNA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.9996

$$$$
BTM00564
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.8981   -9.7521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -8.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -8.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -9.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -7.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22ClNO10/c1-6(21)11(15-13(23)12(22)14(24)16(30-15)18(26)27)17(25)20-8-5-9(28-2)7(19)4-10(8)29-3/h4-5,11-16,22-24H,1-3H3,(H,20,25)(H,26,27)

> <InChIKey>
SRERHPBOBHXUIE-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC)C=C(NC(=O)C(C(=O)C)C2OC(C(O)C(O)C2O)C(O)=O)C(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22ClNO10

> <Major_Isotope_Mass>
447.09322358400004

> <ALogP>
-0.47420000000000273

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00564

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4'-Chloro-2',5'-dimethoxyacetoacetanilide

> <Precursor_SMILES>
COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl

> <Precursor_InChI>
InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)

> <Precursor_InChIKey>
MOUVJGIRLPZEES-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
271.0611

$$$$
BTM00565
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.4748   -5.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -7.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -7.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -5.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -5.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -2.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    3.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -5.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -5.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -5.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -3.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -2.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187   -5.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -5.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -7.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209   -1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H21N3O9S/c19-8-1-3-9(4-2-8)20-11-6-5-10(7-12(11)31(27,28)29)21-17-15(24)13(22)14(23)16(30-17)18(25)26/h1-7,13-17,20-24H,19H2,(H,25,26)(H,27,28,29)

> <InChIKey>
XPSFSPOZAUQXEI-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2=CC=C(N)C=C2)C=CC(=C1)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H21N3O9S

> <Major_Isotope_Mass>
455.099850252

> <ALogP>
0.16080000000000055

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00565

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4â€²-Diamino-2-sulfodiphenylamine

> <Precursor_SMILES>
NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

> <Precursor_InChIKey>
VKURVCNKVWKGLX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
279.0677

$$$$
BTM00566
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.5772   -2.0458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -2.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -1.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -3.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -4.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -5.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -6.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -6.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -4.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -3.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -6.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -5.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -4.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073   -6.5279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -5.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913   -4.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0899   -4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890   -3.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899   -6.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -8.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H21N3O9S/c19-8-1-6-11(12(7-8)31(27,28)29)20-9-2-4-10(5-3-9)21-17-15(24)13(22)14(23)16(30-17)18(25)26/h1-7,13-17,20-24H,19H2,(H,25,26)(H,27,28,29)

> <InChIKey>
FXHJUUOQPGDMHL-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H21N3O9S

> <Major_Isotope_Mass>
455.099850252

> <ALogP>
0.16080000000000055

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00566

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4â€²-Diamino-2-sulfodiphenylamine

> <Precursor_SMILES>
NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

> <Precursor_InChIKey>
VKURVCNKVWKGLX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
279.0677

$$$$
BTM00567
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.2815   -1.3175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -2.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    3.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    3.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    3.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709    0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H15N3O4S/c1-9(18)16-12-6-7-13(14(8-12)22(19,20)21)17-11-4-2-10(15)3-5-11/h2-8,17H,15H2,1H3,(H,16,18)(H,19,20,21)

> <InChIKey>
YVSDQQSJQRVGJC-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2=CC=C(N)C=C2)C=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H15N3O4S

> <Major_Isotope_Mass>
321.07832696

> <ALogP>
1.6292999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00567

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4â€²-Diamino-2-sulfodiphenylamine

> <Precursor_SMILES>
NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

> <Precursor_InChIKey>
VKURVCNKVWKGLX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
279.0677

$$$$
BTM00568
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.7043   -2.2274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -3.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -2.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -0.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    2.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -0.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H15N3O4S/c1-9(18)16-11-3-5-12(6-4-11)17-13-7-2-10(15)8-14(13)22(19,20)21/h2-8,17H,15H2,1H3,(H,16,18)(H,19,20,21)

> <InChIKey>
SHLNGZSDEUEFPB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2=CC=C(NC(=O)C)C=C2)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H15N3O4S

> <Major_Isotope_Mass>
321.07832696

> <ALogP>
1.6292999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00568

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4â€²-Diamino-2-sulfodiphenylamine

> <Precursor_SMILES>
NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

> <Precursor_InChIKey>
VKURVCNKVWKGLX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
279.0677

$$$$
BTM00567
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.2815   -1.3175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -2.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    3.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    3.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    3.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709    0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H15N3O4S/c1-9(18)16-12-6-7-13(14(8-12)22(19,20)21)17-11-4-2-10(15)3-5-11/h2-8,17H,15H2,1H3,(H,16,18)(H,19,20,21)

> <InChIKey>
YVSDQQSJQRVGJC-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2=CC=C(N)C=C2)C=CC(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H15N3O4S

> <Major_Isotope_Mass>
321.07832696

> <ALogP>
1.6292999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00567

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4â€²-Diamino-2-sulfodiphenylamine

> <Precursor_SMILES>
NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

> <Precursor_InChIKey>
VKURVCNKVWKGLX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
279.0677

$$$$
BTM00568
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.7043   -2.2274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -3.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -2.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -0.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    2.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -0.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H15N3O4S/c1-9(18)16-11-3-5-12(6-4-11)17-13-7-2-10(15)8-14(13)22(19,20)21/h2-8,17H,15H2,1H3,(H,16,18)(H,19,20,21)

> <InChIKey>
SHLNGZSDEUEFPB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2=CC=C(NC(=O)C)C=C2)C=CC(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H15N3O4S

> <Major_Isotope_Mass>
321.07832696

> <ALogP>
1.6292999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00568

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4â€²-Diamino-2-sulfodiphenylamine

> <Precursor_SMILES>
NC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

> <Precursor_InChIKey>
VKURVCNKVWKGLX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
279.0677

$$$$
BTM00569
  CDK     01272321382D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.7969    1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    6.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    7.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746    6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    5.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    7.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    8.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    6.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    4.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    3.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    4.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958    4.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085    1.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    5.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    6.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    6.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 23  1  0  0  0  0 
 24  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H26O9/c1-26(14-2-8-17(27)9-3-14,15-4-10-18(28)11-5-15)16-6-12-19(13-7-16)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-13,20-23,25,27-31H,1H3,(H,32,33)

> <InChIKey>
WSQHCULYNUUQRF-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(C(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C)C=C1)C4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H26O9

> <Major_Isotope_Mass>
482.157682412

> <ALogP>
3.072599999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00569

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4',4''-Ethane-1,1,1-triyltriphenol

> <Precursor_SMILES>
CC(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

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

> <Precursor_InChIKey>
BRPSWMCDEYMRPE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.1255

$$$$
BTM00570
  CDK     01272321382D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2627    0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -3.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -1.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384   -4.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -5.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -6.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -5.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -5.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -6.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    3.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    2.0215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    0.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H18O6S/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(13-7-16)26-27(23,24)25/h2-13,21-22H,1H3,(H,23,24,25)

> <InChIKey>
FVGLPYQMCHIGQD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H18O6S

> <Major_Isotope_Mass>
386.08240929600004

> <ALogP>
4.481999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00570

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4',4''-Ethane-1,1,1-triyltriphenol

> <Precursor_SMILES>
CC(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

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

> <Precursor_InChIKey>
BRPSWMCDEYMRPE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.1255

$$$$
BTM00571
  CDK     01272321382D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    6.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    7.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894    5.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    5.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    7.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    8.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   10.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    9.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    6.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    4.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    3.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    2.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 12 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 21 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34  1  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H37N3O7/c1-31-21-12-6-18(7-13-21)30(19-8-14-22(15-9-19)32(2)3,20-10-16-23(17-11-20)33(4)5)40-29-26(36)24(34)25(35)27(39-29)28(37)38/h6-17,24-27,29,31,34-36H,1-5H3,(H,37,38)

> <InChIKey>
KWLNFSYFIUXJBO-UHFFFAOYSA-N

> <SMILES>
O(C(C1=CC=C(N(C)C)C=C1)(C2=CC=C(N(C)C)C=C2)C3=CC=C(NC)C=C3)C4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H37N3O7

> <Major_Isotope_Mass>
551.263150524

> <ALogP>
3.148

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00571

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Bis(dimethylamino)-4''-(methylamino)trityl alcohol

> <Precursor_SMILES>
CNC1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

> <Precursor_InChI>
InChI=1S/C24H29N3O/c1-25-21-12-6-18(7-13-21)24(28,19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,25,28H,1-5H3

> <Precursor_InChIKey>
MAGJOSJRYKEYAZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
375.2310

$$$$
BTM00572
  CDK     01272321382D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.2474   -4.1256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -5.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -3.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -4.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -6.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470   -7.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459   -6.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1452   -4.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4441   -4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -7.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -6.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -7.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -4.8766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -5.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -4.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -7.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -9.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -9.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -8.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   -6.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459   -6.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462   -8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453   -9.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470  -10.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -4.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  4  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 14 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H22N2O12S2/c21-11-5-3-9(13(7-11)35(28,29)30)1-2-10-4-6-12(8-14(10)36(31,32)33)22-19-17(25)15(23)16(24)18(34-19)20(26)27/h1-8,15-19,22-25H,21H2,(H,26,27)(H,28,29,30)(H,31,32,33)/b2-1+

> <InChIKey>
LNMIDQOACVKRCW-OWOJBTEDSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(C=CC(=C1)N)C=CC2=C(S(=O)(=O)O)C=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H22N2O12S2

> <Major_Isotope_Mass>
546.061416144

> <ALogP>
-0.2682999999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00572

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Diamino-2,2'-stilbenedisulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)

> <Precursor_InChIKey>
REJHVSOVQBJEBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.0293

$$$$
BTM00573
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.8987    5.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    4.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    6.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    6.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    6.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    4.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956    6.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  4  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 14 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H16N2O7S2/c1-10(19)18-14-7-5-12(16(9-14)27(23,24)25)3-2-11-4-6-13(17)8-15(11)26(20,21)22/h2-9H,17H2,1H3,(H,18,19)(H,20,21,22)(H,23,24,25)/b3-2+

> <InChIKey>
GGYXWYZESODTLY-NSCUHMNNSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16N2O7S2

> <Major_Isotope_Mass>
412.039892852

> <ALogP>
1.2001999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00573

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Diamino-2,2'-stilbenedisulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)

> <Precursor_InChIKey>
REJHVSOVQBJEBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.0293

$$$$
BTM00573
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.8987    5.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    4.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    6.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    6.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    6.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    4.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956    6.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  4  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 14 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H16N2O7S2/c1-10(19)18-14-7-5-12(16(9-14)27(23,24)25)3-2-11-4-6-13(17)8-15(11)26(20,21)22/h2-9H,17H2,1H3,(H,18,19)(H,20,21,22)(H,23,24,25)/b3-2+

> <InChIKey>
GGYXWYZESODTLY-NSCUHMNNSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16N2O7S2

> <Major_Isotope_Mass>
412.039892852

> <ALogP>
1.2001999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00573

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Diamino-2,2'-stilbenedisulfonic acid

> <Precursor_SMILES>
NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)

> <Precursor_InChIKey>
REJHVSOVQBJEBF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
370.0293

$$$$
BTM00574
  CDK     01272321382D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.5743   -5.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -5.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -4.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -4.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739   -3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -5.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -6.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H22N2O6/c20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-18-16(24)14(22)15(23)17(27-18)19(25)26/h1-8,14-18,21-24H,9,20H2,(H,25,26)

> <InChIKey>
NWOOYMMRSZXKMG-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H22N2O6

> <Major_Isotope_Mass>
374.14778642399995

> <ALogP>
1.0682999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00574

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Diaminobiphenyl methane

> <Precursor_SMILES>
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

> <Precursor_InChIKey>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.1156

$$$$
BTM00575
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0008    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0954    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3943    1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0954   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16N2O/c1-11(18)17-15-8-4-13(5-9-15)10-12-2-6-14(16)7-3-12/h2-9H,10,16H2,1H3,(H,17,18)

> <InChIKey>
SQTDJPRWHARDHF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16N2O

> <Major_Isotope_Mass>
240.126263132

> <ALogP>
2.5368

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00575

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Diaminobiphenyl methane

> <Precursor_SMILES>
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

> <Precursor_InChIKey>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.1156

$$$$
BTM00575
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0008    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0954    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3943    1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0954   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16N2O/c1-11(18)17-15-8-4-13(5-9-15)10-12-2-6-14(16)7-3-12/h2-9H,10,16H2,1H3,(H,17,18)

> <InChIKey>
SQTDJPRWHARDHF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16N2O

> <Major_Isotope_Mass>
240.126263132

> <ALogP>
2.5368

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00575

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Diaminobiphenyl methane

> <Precursor_SMILES>
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

> <Precursor_InChIKey>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.1156

$$$$
BTM00576
  CDK     01272321382D

 39 40  0  0  0  0  0  0  0  0999 V2000
   12.9924    0.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946    2.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    2.2475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    1.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0947   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3936   -2.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0949   -4.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3941   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -5.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    4.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    4.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7946    3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3927    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    5.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  9 17  1  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
 22 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H27N5O8S/c26-19(24(36)37)9-10-21(32)30-20(23(35)27-12-22(33)34)13-39-25(38)29-18-7-3-16(4-8-18)11-15-1-5-17(6-2-15)28-14-31/h1-8,19-20H,9-13,26H2,(H,27,35)(H,29,38)(H,30,32)(H,33,34)(H,36,37)

> <InChIKey>
VRNAHVSQROBTPX-UHFFFAOYSA-N

> <SMILES>
O=C=NC1=CC=C(CC2=CC=C(NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H27N5O8S

> <Major_Isotope_Mass>
557.158033824

> <ALogP>
0.2947000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00576

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Diphenylmethane diisocyanate

> <Precursor_SMILES>
O=C=NC1=CC=C(CC2=CC=C(C=C2)N=C=O)C=C1

> <Precursor_InChI>
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2

> <Precursor_InChIKey>
UPMLOUAZCHDJJD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0742

$$$$
BTM00577
  CDK     01272321382D

 51 55  0  0  0  0  0  0  0  0999 V2000
  -12.0378   -1.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7886   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0876    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0876    1.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3867    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6865    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9867    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9869    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2859    4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5850    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8841    4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1835    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1838    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4828    1.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7819    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7819    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0319    5.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5319    5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.4828    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7819   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2827   -0.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5327   -1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8846    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5852    2.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6870    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3869    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7886    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1905   -0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2878   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1905    2.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8915    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5924    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    1.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5924    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    4.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8915    4.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1905    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895    4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895    6.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7886    3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 10 24  1  0  0  0  0 
  8 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5 26  1  0  0  0  0 
  4 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 28 30  1  0  0  0  0 
  2 31  1  0  0  0  0 
  1 31  1  0  0  0  0 
 28 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 34 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 49 51  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H47N5O10S/c36-30(35(46)47)9-10-32(42)38-31(34(45)37-12-33(43)44)21-51-29(17-41)16-40(15-28-20-50-28)25-7-3-23(4-8-25)11-22-1-5-24(6-2-22)39(13-26-18-48-26)14-27-19-49-27/h1-8,26-31,41H,9-21,36H2,(H,37,45)(H,38,42)(H,43,44)(H,46,47)

> <InChIKey>
MXIYXBUCJKTJGH-UHFFFAOYSA-N

> <SMILES>
O1C(CN(C2=CC=C(CC3=CC=C(N(CC4OC4)CC5OC5)C=C3)C=C2)CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H47N5O10S

> <Major_Isotope_Mass>
729.304363704

> <ALogP>
0.2771000000000019

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00577

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Methylenebis(N,N-diglycidylaniline)

> <Precursor_SMILES>
C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1

> <Precursor_InChI>
InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2

> <Precursor_InChIKey>
FAUAZXVRLVIARB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
422.2205

$$$$
BTM00578
  CDK     01272321382D

 35 37  0  0  0  0  0  0  0  0999 V2000
   10.2850   -8.5492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754   -9.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453  -10.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7850   -8.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5348   -9.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -7.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -5.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0357   -4.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   -3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -3.3516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -3.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -4.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -2.0524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.7535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5365   -4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2863   -5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -3.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -2.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654   -4.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654   -4.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -5.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 11 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  6 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H23N4O11S2/c19-21-34(28,29)11-5-1-9(2-6-11)32-10-3-7-12(8-4-10)35(30,31)22(20)17-15(25)13(23)14(24)16(33-17)18(26)27/h1-8,13-17,21-25H,19-20H2,(H,26,27)

> <InChIKey>
YFIBTMXZMUJVQK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NN)C1=CC=C(OC2=CC=C(S(=O)(=O)[NH](N)C3OC(C(O)C(O)C3O)C(O)=O)C=C2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H23N4O11S2

> <Major_Isotope_Mass>
535.080474556

> <ALogP>
-1.5077000000000012

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00578

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Oxybis(benzenesulfohydrazide)

> <Precursor_SMILES>
NNS(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)NN)C=C1

> <Precursor_InChI>
InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2

> <Precursor_InChIKey>
NBOCQTNZUPTTEI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
358.0405

$$$$
BTM00579
  CDK     01272321382D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.6243   -2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -5.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -5.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -5.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -3.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   -5.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -5.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -6.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O7/c19-9-1-5-11(6-2-9)26-12-7-3-10(4-8-12)20-17-15(23)13(21)14(22)16(27-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)

> <InChIKey>
GCQKBVWDIDCKHQ-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(N)C=C1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O7

> <Major_Isotope_Mass>
376.12705098

> <ALogP>
0.9086999999999985

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00579

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Oxydianiline

> <Precursor_SMILES>
NC1=CC=C(OC2=CC=C(N)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
200.0949

$$$$
BTM00580
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O2/c1-10(17)16-12-4-8-14(9-5-12)18-13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

> <InChIKey>
VOACWDOXELDOSJ-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(N)C=C1)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O2

> <Major_Isotope_Mass>
242.105527688

> <ALogP>
2.3771999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00580

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Oxydianiline

> <Precursor_SMILES>
NC1=CC=C(OC2=CC=C(N)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
200.0949

$$$$
BTM00580
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O2/c1-10(17)16-12-4-8-14(9-5-12)18-13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

> <InChIKey>
VOACWDOXELDOSJ-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(N)C=C1)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O2

> <Major_Isotope_Mass>
242.105527688

> <ALogP>
2.3771999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00580

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Oxydianiline

> <Precursor_SMILES>
NC1=CC=C(OC2=CC=C(N)C=C2)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
200.0949

$$$$
BTM00581
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.6371    2.7260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    2.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435    5.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    5.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    4.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    5.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    3.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477    2.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589    4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604    5.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    7.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    0.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 18 15  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18O10S/c19-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)

> <InChIKey>
CUMWGMLODONKKD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18O10S

> <Major_Isotope_Mass>
426.062067776

> <ALogP>
1.0147999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00581

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,4'-Sulfonyldiphenol

> <Precursor_SMILES>
OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1

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

> <Precursor_InChIKey>
VPWNQTHUCYMVMZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0299

$$$$
BTM00582
  CDK     01272321382D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -5.5331    9.9210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    8.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863    8.1067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    7.1483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    8.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    9.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   10.4396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   11.4095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    9.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   10.4545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   11.4129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    8.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    8.1222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    7.1638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    8.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    7.3489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2304    6.0473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    7.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    7.8719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    8.8304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    6.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    4.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    6.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    3.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7213    0.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256    6.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844   -0.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H10F12O10/c14-7(34-11(19,20)10(17,18)12(21,22)35-13(23,24)25)9(15,16)8(31)33-6-3(28)1(26)2(27)4(32-6)5(29)30/h1-4,6-7,26-28H,(H,29,30)/t1?,2?,3?,4?,6?,7-/m1/s1

> <InChIKey>
NDIARXRKFMPPNL-OFKXJOKISA-N

> <SMILES>
FC(F)(F)OC(F)(F)C(F)(F)C(F)(F)O[C@@H](F)C(F)(F)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H10F12O10

> <Major_Isotope_Mass>
554.00823516

> <ALogP>
3.2300000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00582

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4,8-Dioxa-3H-perfluorononanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

> <Precursor_InChI>
InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)/t1-/m1/s1

> <Precursor_InChIKey>
AFDRCEOKCOUICI-PVQJCKRUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
377.9761

$$$$
BTM00583
  CDK     01272321382D

 42 41  0  0  0  0  0  0  0  0999 V2000
    6.4952    6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    7.4095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    5.7395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    5.1595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    3.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.8405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    2.5105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    2.9095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    1.2395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -1.9895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -3.6595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H18F11N3O10S/c18-13(19,11(38)39)12(40-15(22,23)14(20,21)16(24,25)41-17(26,27)28)42-4-6(9(35)30-3-8(33)34)31-7(32)2-1-5(29)10(36)37/h5-6,12H,1-4,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)(H,38,39)

> <InChIKey>
QZCPYCCOIWAFLP-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(C(F)(F)C(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H18F11N3O10S

> <Major_Isotope_Mass>
665.053725196

> <ALogP>
2.1303

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00583

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4,8-Dioxa-3H-perfluorononanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

> <Precursor_InChI>
InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)/t1-/m1/s1

> <Precursor_InChIKey>
AFDRCEOKCOUICI-PVQJCKRUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
377.9761

$$$$
BTM00584
  CDK     01272321382D

 27 26  0  0  1  0  0  0  0  0999 V2000
   16.8875   -0.3991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5526    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6243    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7666   -1.6386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8024   -3.3086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262   -3.7981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546   -3.7981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.8991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -0.3991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -3.7981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -3.7981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H5F12NO5/c10-3(5(11,12)4(25)22-1-2(23)24)26-7(15,16)6(13,14)8(17,18)27-9(19,20)21/h3H,1H2,(H,22,25)(H,23,24)/t3-/m1/s1

> <InChIKey>
MWGOXHGFWHBIPK-GSVOUGTGSA-N

> <SMILES>
FC(F)(F)OC(F)(F)C(F)(F)C(F)(F)O[C@@H](F)C(F)(F)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H5F12NO5

> <Major_Isotope_Mass>
434.99761090000004

> <ALogP>
4.195600000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00584

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4,8-Dioxa-3H-perfluorononanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

> <Precursor_InChI>
InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)/t1-/m1/s1

> <Precursor_InChIKey>
AFDRCEOKCOUICI-PVQJCKRUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
377.9761

$$$$
BTM00585
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   12.9723   -2.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9601   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -0.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562   -0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -3.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -3.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -5.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801   -3.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3741   -2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2530   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H30N2O8/c1-11(24)30-14-8-6-13(7-9-14)22-10-12-4-2-3-5-15(12)23-20-18(27)16(25)17(26)19(31-20)21(28)29/h2-5,13-14,16-20,22-23,25-27H,6-10H2,1H3,(H,28,29)

> <InChIKey>
SZHIJZRJMHLJKL-UHFFFAOYSA-N

> <SMILES>
O=C(OC1CCC(NCC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H30N2O8

> <Major_Isotope_Mass>
438.20021592

> <ALogP>
-2.1856999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00585

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(((2-Aminophenyl)methyl)amino)cyclohexyl acetate

> <Precursor_SMILES>
CC(=O)OC1CCC(CC1)NCC1=CC=CC=C1N

> <Precursor_InChI>
InChI=1S/C15H22N2O2/c1-11(18)19-14-8-6-13(7-9-14)17-10-12-4-2-3-5-15(12)16/h2-5,13-14,17H,6-10,16H2,1H3

> <Precursor_InChIKey>
VPLIJSLZFWAYSJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.1681

$$$$
BTM00586
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.5424    1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012    0.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1412    3.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    3.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3988    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H24N2O3/c1-12(20)19-17-6-4-3-5-14(17)11-18-15-7-9-16(10-8-15)22-13(2)21/h3-6,15-16,18H,7-11H2,1-2H3,(H,19,20)

> <InChIKey>
LSJXUBKEZCXEEX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1CCC(NCC2=C(NC(=O)C)C=CC=C2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H24N2O3

> <Major_Isotope_Mass>
304.17869262799996

> <ALogP>
-0.7172000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00586

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(((2-Aminophenyl)methyl)amino)cyclohexyl acetate

> <Precursor_SMILES>
CC(=O)OC1CCC(CC1)NCC1=CC=CC=C1N

> <Precursor_InChI>
InChI=1S/C15H22N2O2/c1-11(18)19-14-8-6-13(7-9-14)17-10-12-4-2-3-5-15(12)16/h2-5,13-14,17H,6-10,16H2,1H3

> <Precursor_InChIKey>
VPLIJSLZFWAYSJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.1681

$$$$
BTM00586
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.5424    1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535    1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012    0.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1412    3.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    3.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3988    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H24N2O3/c1-12(20)19-17-6-4-3-5-14(17)11-18-15-7-9-16(10-8-15)22-13(2)21/h3-6,15-16,18H,7-11H2,1-2H3,(H,19,20)

> <InChIKey>
LSJXUBKEZCXEEX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1CCC(NCC2=C(NC(=O)C)C=CC=C2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H24N2O3

> <Major_Isotope_Mass>
304.17869262799996

> <ALogP>
-0.7172000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00586

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(((2-Aminophenyl)methyl)amino)cyclohexyl acetate

> <Precursor_SMILES>
CC(=O)OC1CCC(CC1)NCC1=CC=CC=C1N

> <Precursor_InChI>
InChI=1S/C15H22N2O2/c1-11(18)19-14-8-6-13(7-9-14)17-10-12-4-2-3-5-15(12)16/h2-5,13-14,17H,6-10,16H2,1H3

> <Precursor_InChIKey>
VPLIJSLZFWAYSJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
262.1681

$$$$
BTM00587
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.3424    6.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    6.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    7.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    7.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    6.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    6.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    7.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    6.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    8.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    9.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    4.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    4.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    4.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    3.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    0.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    3.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    4.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H30O7/c1-19(2,3)10-20(4,5)11-6-8-12(9-7-11)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h6-9,13-16,18,21-23H,10H2,1-5H3,(H,24,25)

> <InChIKey>
RUVXVZONPCIFDF-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(C(CC(C)(C)C)(C)C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H30O7

> <Major_Isotope_Mass>
382.1991533

> <ALogP>
2.6586000000000025

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00587

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(1,1,3,3-Tetramethylbutyl)phenol

> <Precursor_SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

> <Precursor_InChIKey>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1670

$$$$
BTM00588
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8066   -1.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.9598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    0.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H22O4S/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)18-19(15,16)17/h6-9H,10H2,1-5H3,(H,15,16,17)

> <InChIKey>
UCDJTNSCLVAOIL-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H22O4S

> <Major_Isotope_Mass>
286.12388018400003

> <ALogP>
4.068000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00588

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(1,1,3,3-Tetramethylbutyl)phenol

> <Precursor_SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

> <Precursor_InChIKey>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1670

$$$$
BTM00589
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.4841    5.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    7.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    7.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347    5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    7.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    5.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    4.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    4.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751    0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    5.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O7/c1-16(2,3)8-4-6-9(7-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h4-7,10-13,15,17-19H,1-3H3,(H,20,21)

> <InChIKey>
GOIPNXCDBCWGIA-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(C(C)(C)C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O7

> <Major_Isotope_Mass>
326.136553044

> <ALogP>
1.288200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00589

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(1,1-Dimethylethyl)phenol

> <Precursor_SMILES>
CC(C)(C)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

> <Precursor_InChIKey>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM00590
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.4832    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    2.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    2.2329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O4S/c1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

> <InChIKey>
CDMCCEDQTPRWNI-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O4S

> <Major_Isotope_Mass>
230.061279928

> <ALogP>
2.6975999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00590

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(1,1-Dimethylethyl)phenol

> <Precursor_SMILES>
CC(C)(C)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

> <Precursor_InChIKey>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM00591
  CDK     01272321382D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2990    4.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    5.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    6.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
  9 16  1  1  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H22O8/c1-10(11-5-3-2-4-6-11)13-8-7-12(21)9-14(13)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h2-10,15-18,20-24H,1H3,(H,25,26)/t10-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
ZWLHLJHAGMMIHD-HOSRWAADSA-N

> <SMILES>
O(C1=C(C=CC(=C1)O)[C@H](C2=CC=CC=C2)C)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H22O8

> <Major_Isotope_Mass>
390.13146766399996

> <ALogP>
1.5440000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00591

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(1-Phenylethyl)benzene-1,3-diol

> <Precursor_SMILES>
CC(C1=CC=CC=C1)C1=C(O)C=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3/t10-/m0/s1

> <Precursor_InChIKey>
PQSXNIMHIHYFEE-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0993

$$$$
BTM00592
  CDK     01272321382D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.9495    2.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    5.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622    6.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    6.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    7.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    4.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5478    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    5.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    6.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    5.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    4.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    4.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445    7.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    7.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    8.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
  9 16  1  6  0  0  0 
 17  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H22O8/c1-10(11-5-3-2-4-6-11)13-8-7-12(9-14(13)21)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h2-10,15-18,20-24H,1H3,(H,25,26)/t10-,15?,16?,17?,18?,20?/m0/s1

> <InChIKey>
BLIVKUQQWNENTF-HOSRWAADSA-N

> <SMILES>
OC1=C(C=CC(=C1)OC2OC(C(O)C(O)C2O)C(O)=O)[C@H](C3=CC=CC=C3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H22O8

> <Major_Isotope_Mass>
390.131467664

> <ALogP>
1.5440000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00592

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(1-Phenylethyl)benzene-1,3-diol

> <Precursor_SMILES>
CC(C1=CC=CC=C1)C1=C(O)C=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3/t10-/m0/s1

> <Precursor_InChIKey>
PQSXNIMHIHYFEE-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
214.0993

$$$$
BTM00593
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.6700   -0.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7199   -3.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -3.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -3.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4287   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248    2.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO8/c14-7-8(15)10(11(17)18)21-12(9(7)16)20-6-3-13-1-4-19-5-2-13/h7-10,12,14-16H,1-6H2,(H,17,18)

> <InChIKey>
HVOJQTGLNHBIMK-UHFFFAOYSA-N

> <SMILES>
O1CCN(CCOC2OC(C(O)=O)C(C(C2O)O)O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO8

> <Major_Isotope_Mass>
307.126716632

> <ALogP>
-2.176299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00593

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(2-Hydroxyethyl)morpholine

> <Precursor_SMILES>
OCCN1CCOCC1

> <Precursor_InChI>
InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2

> <Precursor_InChIKey>
KKFDCBRMNNSAAW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0946

$$$$
BTM00594
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.4251    0.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -0.9598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H13NO5S/c8-13(9,10)12-6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

> <InChIKey>
IGJHVHAKACBOTL-UHFFFAOYSA-N

> <SMILES>
O1CCN(CCOS(O)(=O)=O)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H13NO5S

> <Major_Isotope_Mass>
211.051443516

> <ALogP>
-0.5804000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00594

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(2-Hydroxyethyl)morpholine

> <Precursor_SMILES>
OCCN1CCOCC1

> <Precursor_InChI>
InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2

> <Precursor_InChIKey>
KKFDCBRMNNSAAW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
131.0946

$$$$
BTM00595
  CDK     01272321382D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.5849    2.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    4.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    5.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1326    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389    5.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    7.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    3.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    7.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    5.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    4.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    5.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965    5.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7839    5.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966    2.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    7.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952    8.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    8.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H34O7/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(11-9-15)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h8-14,17-20,22-25H,5-7H2,1-4H3,(H,26,27)

> <InChIKey>
MZUPWYLWYJRRDO-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCC(C(C(CC)C)C)C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H34O7

> <Major_Isotope_Mass>
410.230453428

> <ALogP>
0.21350000000000158

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00595

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(3,4,5-Trimethylheptyl)phenol

> <Precursor_SMILES>
CCC(C)C(C)C(C)CCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C16H26O/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(17)11-9-15/h8-14,17H,5-7H2,1-4H3

> <Precursor_InChIKey>
AOOKHLGAVNECET-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.1983

$$$$
BTM00596
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.2436    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416    0.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364    0.9666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    2.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O4S/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(11-9-15)20-21(17,18)19/h8-14H,5-7H2,1-4H3,(H,17,18,19)

> <InChIKey>
QZTTWZMYVAUUDW-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O4S

> <Major_Isotope_Mass>
314.15518031199997

> <ALogP>
1.6228999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00596

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(3,4,5-Trimethylheptyl)phenol

> <Precursor_SMILES>
CCC(C)C(C)C(C)CCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C16H26O/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(17)11-9-15/h8-14,17H,5-7H2,1-4H3

> <Precursor_InChIKey>
AOOKHLGAVNECET-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.1983

$$$$
BTM00597
  CDK     01272321382D

 27 28  0  0  1  0  0  0  0  0999 V2000
   10.6814    4.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3797    5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    4.5372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8348    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    2.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    7.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    7.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    4.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    2.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    5.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H30O8/c1-19(2,9-3-4-11-5-7-12(10-20)8-6-11)27-18-15(23)13(21)14(22)16(26-18)17(24)25/h5,10,12-16,18,21-23H,3-4,6-9H2,1-2H3,(H,24,25)/t12-,13?,14?,15?,16?,18?/m1/s1

> <InChIKey>
MUAPPWBNNCHFTJ-XKMJEZSVSA-N

> <SMILES>
O=C[C@@H]1CC=C(CCCC(OC2OC(C(O)=O)C(C(C2O)O)O)(C)C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H30O8

> <Major_Isotope_Mass>
386.19406792

> <ALogP>
-1.1654000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00597

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

> <Precursor_SMILES>
CC(C)(O)CCCC1=CCC(CC1)C=O

> <Precursor_InChI>
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3/t12-/m1/s1

> <Precursor_InChIKey>
ORMHZBNNECIKOH-GFCCVEGCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
210.1619

$$$$
BTM00598
  CDK     01272321382D

 40 42  0  0  0  0  0  0  0  0999 V2000
  -12.9056    8.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1548    7.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8558    6.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5567    7.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577    6.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2575    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9581    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    4.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1597    1.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4097    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    7.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6556    7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    4.9294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    4.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    6.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296    6.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2286    4.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    6.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    7.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    7.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    8.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    9.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    8.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   10.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 23 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)5-6-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)9-29(8-17-11-38-17)15-1-3-16(4-2-15)37-12-18-13-39-18/h1-4,17-21,30H,5-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

> <InChIKey>
WHSWFYCUHRZLEO-UHFFFAOYSA-N

> <SMILES>
O1C(COC2=CC=C(N(CC3OC3)CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C=C2)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36N4O10S

> <Major_Isotope_Mass>
584.215214352

> <ALogP>
-1.5924999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00598

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Diglycidylamino)phenyl glycidyl ether

> <Precursor_SMILES>
C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1

> <Precursor_InChI>
InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

> <Precursor_InChIKey>
AHIPJALLQVEEQF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.1314

$$$$
BTM00599
  CDK     01272321382D

 40 42  0  0  0  0  0  0  0  0999 V2000
  -10.1905    6.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7886    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0876    3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3867    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6865    3.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9867    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9869    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2859    0.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5850    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5850    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8350    4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3350    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2859   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5850   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0858   -1.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3358   -2.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6870    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3869    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1905    3.0795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8915    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5924    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    3.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    5.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5924    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8915    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1905    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4895   -0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7886    1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 11 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 23 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)5-6-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)13-39-16-3-1-15(2-4-16)29(8-17-11-37-17)9-18-12-38-18/h1-4,17-21,30H,5-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

> <InChIKey>
FURHEPYDUWCWPW-UHFFFAOYSA-N

> <SMILES>
OCC(COC1=CC=C(N(CC2OC2)CC3OC3)C=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H36N4O10S

> <Major_Isotope_Mass>
584.215214352

> <ALogP>
-1.5924999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00599

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Diglycidylamino)phenyl glycidyl ether

> <Precursor_SMILES>
C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1

> <Precursor_InChI>
InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

> <Precursor_InChIKey>
AHIPJALLQVEEQF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.1314

$$$$
BTM00600
  CDK     01272321382D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -2.3727   -4.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -3.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -2.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9414   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8676    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8743   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4145   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9481   -2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -1.7972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6412   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -5.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -5.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -6.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -3.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -3.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22N2O8/c1-17(7-19(18-16(17)25)9-5-3-2-4-6-9)8-26-15-12(22)10(20)11(21)13(27-15)14(23)24/h2-6,10-13,15,20-22H,7-8H2,1H3,(H,18,25)(H,23,24)/t10?,11?,12?,13?,15?,17-/m1/s1

> <InChIKey>
RKRAXVNASZONRF-KBQNYPFMSA-N

> <SMILES>
O=C1NN(C2=CC=CC=C2)C[C@@]1(COC3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22N2O8

> <Major_Isotope_Mass>
382.13761566399995

> <ALogP>
-0.5294000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00600

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one

> <Precursor_SMILES>
CC1(CO)CN(NC1=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)/t11-/m1/s1

> <Precursor_InChIKey>
DSVIHYOAKPVFEH-LLVKDONJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1055

$$$$
BTM00601
  CDK     01272321382D

 19 20  0  0  1  0  0  0  0  0999 V2000
    2.4965   -2.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -3.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -4.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0762   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    2.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    1.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14N2O5S/c1-11(8-18-19(15,16)17)7-13(12-10(11)14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)(H,15,16,17)/t11-/m1/s1

> <InChIKey>
QTIVRJALLJHFRL-LLVKDONJSA-N

> <SMILES>
O=C1NN(C2=CC=CC=C2)C[C@@]1(COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14N2O5S

> <Major_Isotope_Mass>
286.062342548

> <ALogP>
1.0665

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00601

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one

> <Precursor_SMILES>
CC1(CO)CN(NC1=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)/t11-/m1/s1

> <Precursor_InChIKey>
DSVIHYOAKPVFEH-LLVKDONJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1055

$$$$
BTM00602
  CDK     01272321382D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 21  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO13S2/c17-8-3-6(31(23,24)25)1-5-2-7(32(26,27)28)4-9(10(5)8)29-16-13(20)11(18)12(19)14(30-16)15(21)22/h1-4,11-14,16,18-20H,17H2,(H,21,22)(H,23,24,25)(H,26,27,28)

> <InChIKey>
HMXNWBQOEIQZPH-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C3=C(N)C=C(C=C3C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO13S2

> <Major_Isotope_Mass>
495.01413160400006

> <ALogP>
-1.1259999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00602

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Amino-5-hydroxynaphthalene-2,7-disulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC2=C1C(O)=CC(=C2)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)

> <Precursor_InChIKey>
APRRQJCCBSJQOQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
318.9820

$$$$
BTM00603
  CDK     01272321382D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO13S2/c18-9-4-7(32(27,28)29)2-5-1-6(31(24,25)26)3-8(10(5)9)17-15-13(21)11(19)12(20)14(30-15)16(22)23/h1-4,11-15,17-21H,(H,22,23)(H,24,25,26)(H,27,28,29)

> <InChIKey>
QVHHVTUXRHMTML-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(O)C2=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C(C=C2C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO13S2

> <Major_Isotope_Mass>
495.014131604

> <ALogP>
-0.8216999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00603

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Amino-5-hydroxynaphthalene-2,7-disulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC2=C1C(O)=CC(=C2)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)

> <Precursor_InChIKey>
APRRQJCCBSJQOQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
318.9820

$$$$
BTM00604
  CDK     01272321382D

 71 77  0  0  0  0  0  0  0  0999 V2000
    0.0010    5.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    4.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    4.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    8.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    7.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    7.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    9.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    8.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    9.1026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    9.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    7.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   10.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   11.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207   12.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449   13.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3880   12.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012   12.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0722   14.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4854   14.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6279   13.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3566   12.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0410   14.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3118   15.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7250   16.0857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1694   16.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7562   16.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1103   10.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177   10.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    7.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    8.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    9.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    8.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    9.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7959    8.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    7.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3940    8.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3842    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6991   10.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9928    9.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2967   10.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5908    9.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3065   11.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9767    8.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6927    7.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969    5.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7612    4.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    4.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0958    6.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   10.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    9.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   10.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   11.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322   12.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   12.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   14.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   11.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   12.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    9.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   10.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    8.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  4  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 23 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 17 32  1  0  0  0  0 
 12 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
  9 34  1  0  0  0  0 
  6 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  4  0  0  0 
 41 42  2  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 46 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 43 51  1  0  0  0  0 
 40 52  2  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 37 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
  5 55  2  0  0  0  0 
 52 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 56 58  2  0  0  0  0 
 56 59  1  0  0  0  0 
 60 36  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 63 65  1  0  0  0  0 
 65 66  1  0  0  0  0 
 65 67  1  0  0  0  0 
 60 67  1  0  0  0  0 
 67 68  1  0  0  0  0 
 62 69  1  0  0  0  0 
 69 70  1  0  0  0  0 
 69 71  2  0  0  0  0 
M  CHG  1  47   1
M  CHG  1  49  -1
M  END
> <InChI>
InChI=1S/C40H35N11O17S3/c41-19-1-14-27(26(42)17-19)47-44-20-2-4-23(5-3-20)50-69(59,60)25-12-8-22(9-13-25)46-49-33-29(71(64,65)66)16-18-15-28(70(61,62)63)32(48-45-21-6-10-24(11-7-21)51(57)58)31(43)30(18)37(33)67-40-36(54)34(52)35(53)38(68-40)39(55)56/h1-17,34-36,38,40,50,52-54H,41-43H2,(H,55,56)(H,61,62,63)(H,64,65,66)/b47-44+,48-45+,49-46+

> <InChIKey>
AKXPDFOFACRHRC-NHBNAEGUSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=C(S(=O)(=O)NC3=CC=C(N=NC4=C(N)C=C(N)C=C4)C=C3)C=C2)=C(OC5OC(C(O)C(O)C5O)C(O)=O)C6=C(N)C(N=NC7=CC=C([N+](=O)[O-])C=C7)=C(C=C6C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C40H35N11O17S3

> <Major_Isotope_Mass>
1037.13745166

> <ALogP>
6.629100000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00604

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Amino-6-((4-((4-((2,4-diaminophenyl)diazenyl)phenyl)sulfamoyl)phenyl)diazenyl)-5-hydroxy-3-((4-nitrophenyl)diazenyl)-2,7-naphthalenedisulfonic acid

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC=C(NS(=O)(=O)C3=CC=C(C=C3)N=NC3=C(O)C4=C(C=C(C(N=NC5=CC=C(C=C5)[N+]([O-])=O)=C4N)S(O)(=O)=O)C=C3S(O)(=O)=O)C=C2)C(N)=C1

> <Precursor_InChI>
InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56)

> <Precursor_InChIKey>
KLOBVOJCYFKUOI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
861.1053

$$$$
BTM00605
  CDK     01272321382D

 71 77  0  0  0  0  0  0  0  0999 V2000
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    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    3.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7970    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2933    6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925    5.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8915    6.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8918    3.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2933    3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2940    1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925    7.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5912    8.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931    8.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
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  9 10  2  0  0  0  0 
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 17 18  2  0  0  0  0 
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 21 22  2  0  0  0  0 
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 40 52  2  0  0  0  0 
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 37 54  1  0  0  0  0 
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 62 69  1  0  0  0  0 
 69 70  1  0  0  0  0 
 69 71  2  0  0  0  0 
M  CHG  1  47   1
M  CHG  1  49  -1
M  END
> <InChI>
InChI=1S/C40H36N11O17S3/c41-19-1-14-27(26(42)17-19)47-44-20-2-8-23(9-3-20)50(39-37(55)35(53)36(54)38(68-39)40(56)57)69(60,61)25-12-6-22(7-13-25)46-49-33-29(71(65,66)67)16-18-15-28(70(62,63)64)32(31(43)30(18)34(33)52)48-45-21-4-10-24(11-5-21)51(58)59/h1-17,35-39,50,52-55H,41-43H2,(H,56,57)(H,62,63,64)(H,65,66,67)/b47-44+,48-45+,49-46+

> <InChIKey>
ZIQNGYUWRMZRDN-NHBNAEGUSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=C(S(=O)(=O)[NH](C3=CC=C(N=NC4=C(N)C=C(N)C=C4)C=C3)C5OC(C(O)C(O)C5O)C(O)=O)C=C2)=C(O)C6=C(N)C(N=NC7=CC=C([N+](=O)[O-])C=C7)=C(C=C6C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C40H36N11O17S3

> <Major_Isotope_Mass>
1038.145276692

> <ALogP>
6.480400000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00605

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Amino-6-((4-((4-((2,4-diaminophenyl)diazenyl)phenyl)sulfamoyl)phenyl)diazenyl)-5-hydroxy-3-((4-nitrophenyl)diazenyl)-2,7-naphthalenedisulfonic acid

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC=C(NS(=O)(=O)C3=CC=C(C=C3)N=NC3=C(O)C4=C(C=C(C(N=NC5=CC=C(C=C5)[N+]([O-])=O)=C4N)S(O)(=O)=O)C=C3S(O)(=O)=O)C=C2)C(N)=C1

> <Precursor_InChI>
InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56)

> <Precursor_InChIKey>
KLOBVOJCYFKUOI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
861.1053

$$$$
BTM00606
  CDK     01272321382D

 71 77  0  0  0  0  0  0  0  0999 V2000
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   -3.9822    2.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823    3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    4.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5816    5.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    5.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8804    3.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5806    1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  4  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 23 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 17 32  1  0  0  0  0 
 12 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
  9 34  1  0  0  0  0 
  6 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  4  0  0  0 
 41 42  2  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 46 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 43 51  1  0  0  0  0 
 40 52  2  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 37 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
  5 55  2  0  0  0  0 
 52 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 56 58  2  0  0  0  0 
 56 59  1  0  0  0  0 
 39 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 63 65  1  0  0  0  0 
 65 66  1  0  0  0  0 
 65 67  1  0  0  0  0 
 60 67  1  0  0  0  0 
 67 68  1  0  0  0  0 
 62 69  1  0  0  0  0 
 69 70  1  0  0  0  0 
 69 71  2  0  0  0  0 
M  CHG  1  47   1
M  CHG  1  49  -1
M  END
> <InChI>
InChI=1S/C40H35N11O17S3/c41-19-1-14-27(26(42)17-19)47-44-20-2-4-23(5-3-20)50-69(60,61)25-12-8-22(9-13-25)46-49-32-29(71(65,66)67)16-18-15-28(70(62,63)64)31(48-45-21-6-10-24(11-7-21)51(58)59)33(30(18)34(32)52)43-39-37(55)35(53)36(54)38(68-39)40(56)57/h1-17,35-39,43,50,52-55H,41-42H2,(H,56,57)(H,62,63,64)(H,65,66,67)/b47-44+,48-45+,49-46+

> <InChIKey>
WLHLRFUZGXMOFH-NHBNAEGUSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=C(S(=O)(=O)NC3=CC=C(N=NC4=C(N)C=C(N)C=C4)C=C3)C=C2)=C(O)C5=C(NC6OC(C(O)C(O)C6O)C(O)=O)C(N=NC7=CC=C([N+](=O)[O-])C=C7)=C(C=C5C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C40H35N11O17S3

> <Major_Isotope_Mass>
1037.13745166

> <ALogP>
6.9334000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00606

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Amino-6-((4-((4-((2,4-diaminophenyl)diazenyl)phenyl)sulfamoyl)phenyl)diazenyl)-5-hydroxy-3-((4-nitrophenyl)diazenyl)-2,7-naphthalenedisulfonic acid

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC=C(NS(=O)(=O)C3=CC=C(C=C3)N=NC3=C(O)C4=C(C=C(C(N=NC5=CC=C(C=C5)[N+]([O-])=O)=C4N)S(O)(=O)=O)C=C3S(O)(=O)=O)C=C2)C(N)=C1

> <Precursor_InChI>
InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56)

> <Precursor_InChIKey>
KLOBVOJCYFKUOI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
861.1053

$$$$
BTM00607
  CDK     01272321382D

 71 77  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    3.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2775    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5776    3.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5732    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668    6.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1712    5.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4648    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4536    7.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1490    8.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7472    8.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0521    7.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457    8.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0633    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7697    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2636    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846    5.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8028    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0963    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4005    3.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6943    2.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4107    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0797    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6501    7.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9445    8.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2500    7.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2610    6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5654    5.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9665    5.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9775    3.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6611    6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3677    5.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5434    8.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8480    7.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5321    9.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  4  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 23 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 17 32  1  0  0  0  0 
 12 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
  9 34  1  0  0  0  0 
  6 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  4  0  0  0 
 41 42  2  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 46 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 43 51  1  0  0  0  0 
 40 52  2  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 37 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
  5 55  2  0  0  0  0 
 52 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 56 58  2  0  0  0  0 
 56 59  1  0  0  0  0 
 28 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 63 65  1  0  0  0  0 
 65 66  1  0  0  0  0 
 65 67  1  0  0  0  0 
 60 67  1  0  0  0  0 
 67 68  1  0  0  0  0 
 62 69  1  0  0  0  0 
 69 70  1  0  0  0  0 
 69 71  2  0  0  0  0 
M  CHG  1  47   1
M  CHG  1  49  -1
M  END
> <InChI>
InChI=1S/C40H35N11O17S3/c41-26-17-23(43-39-37(55)35(53)36(54)38(68-39)40(56)57)9-14-27(26)47-44-19-1-3-22(4-2-19)50-69(60,61)25-12-7-21(8-13-25)46-49-33-29(71(65,66)67)16-18-15-28(70(62,63)64)32(31(42)30(18)34(33)52)48-45-20-5-10-24(11-6-20)51(58)59/h1-17,35-39,43,50,52-55H,41-42H2,(H,56,57)(H,62,63,64)(H,65,66,67)/b47-44+,48-45+,49-46+

> <InChIKey>
XVBIENKIJOUBQC-NHBNAEGUSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=C(S(=O)(=O)NC3=CC=C(N=NC4=C(N)C=C(NC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C=C3)C=C2)=C(O)C6=C(N)C(N=NC7=CC=C([N+](=O)[O-])C=C7)=C(C=C6C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C40H35N11O17S3

> <Major_Isotope_Mass>
1037.13745166

> <ALogP>
6.9334000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00607

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Amino-6-((4-((4-((2,4-diaminophenyl)diazenyl)phenyl)sulfamoyl)phenyl)diazenyl)-5-hydroxy-3-((4-nitrophenyl)diazenyl)-2,7-naphthalenedisulfonic acid

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC=C(NS(=O)(=O)C3=CC=C(C=C3)N=NC3=C(O)C4=C(C=C(C(N=NC5=CC=C(C=C5)[N+]([O-])=O)=C4N)S(O)(=O)=O)C=C3S(O)(=O)=O)C=C2)C(N)=C1

> <Precursor_InChI>
InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56)

> <Precursor_InChIKey>
KLOBVOJCYFKUOI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
861.1053

$$$$
BTM00608
  CDK     01272321382D

 71 77  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    3.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6951    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2775    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5776    3.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5732    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668    6.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1712    5.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4648    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4536    7.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1490    8.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7472    8.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0521    7.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457    8.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0633    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7697    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2636    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846    5.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877    2.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8028    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0963    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4005    3.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6943    2.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4107    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0797    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1380    9.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8329   10.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8212   12.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146   12.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036   14.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4197   12.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7131   12.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4314   10.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7362    9.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5165   12.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050   14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232   12.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  4  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 23 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 17 32  1  0  0  0  0 
 12 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
  9 34  1  0  0  0  0 
  6 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  4  0  0  0 
 41 42  2  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 46 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 43 51  1  0  0  0  0 
 40 52  2  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 37 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
  5 55  2  0  0  0  0 
 52 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 56 58  2  0  0  0  0 
 56 59  1  0  0  0  0 
 25 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 63 65  1  0  0  0  0 
 65 66  1  0  0  0  0 
 65 67  1  0  0  0  0 
 60 67  1  0  0  0  0 
 67 68  1  0  0  0  0 
 62 69  1  0  0  0  0 
 69 70  1  0  0  0  0 
 69 71  2  0  0  0  0 
M  CHG  1  47   1
M  CHG  1  49  -1
M  END
> <InChI>
InChI=1S/C40H35N11O17S3/c41-19-1-14-26(27(17-19)43-39-37(55)35(53)36(54)38(68-39)40(56)57)47-44-20-2-4-23(5-3-20)50-69(60,61)25-12-8-22(9-13-25)46-49-33-29(71(65,66)67)16-18-15-28(70(62,63)64)32(31(42)30(18)34(33)52)48-45-21-6-10-24(11-7-21)51(58)59/h1-17,35-39,43,50,52-55H,41-42H2,(H,56,57)(H,62,63,64)(H,65,66,67)/b47-44+,48-45+,49-46+

> <InChIKey>
RKTRTHPZDZFQHB-NHBNAEGUSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=C(S(=O)(=O)NC3=CC=C(N=NC4=C(NC5OC(C(O)C(O)C5O)C(O)=O)C=C(N)C=C4)C=C3)C=C2)=C(O)C6=C(N)C(N=NC7=CC=C([N+](=O)[O-])C=C7)=C(C=C6C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C40H35N11O17S3

> <Major_Isotope_Mass>
1037.13745166

> <ALogP>
6.9334000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00608

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Amino-6-((4-((4-((2,4-diaminophenyl)diazenyl)phenyl)sulfamoyl)phenyl)diazenyl)-5-hydroxy-3-((4-nitrophenyl)diazenyl)-2,7-naphthalenedisulfonic acid

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC=C(NS(=O)(=O)C3=CC=C(C=C3)N=NC3=C(O)C4=C(C=C(C(N=NC5=CC=C(C=C5)[N+]([O-])=O)=C4N)S(O)(=O)=O)C=C3S(O)(=O)=O)C=C2)C(N)=C1

> <Precursor_InChI>
InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56)

> <Precursor_InChIKey>
KLOBVOJCYFKUOI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
861.1053

$$$$
BTM00609
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2352   -2.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -4.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -4.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -2.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -2.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -4.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -5.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -5.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO9S/c14-7-8(15)10(12(17)18)22-11(9(7)16)13-5-1-3-6(4-2-5)23(19,20)21/h1-4,7-11,13-16H,(H,17,18)(H,19,20,21)

> <InChIKey>
YWSSAUSCPFQEOE-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO9S

> <Major_Isotope_Mass>
349.04675206

> <ALogP>
-0.8974999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00609

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

> <Precursor_InChIKey>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.0146

$$$$
BTM00610
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.0751    0.6747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

> <InChIKey>
ZQPVMSLLKQTRMG-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO4S

> <Major_Isotope_Mass>
215.025228768

> <ALogP>
0.5709999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00610

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

> <Precursor_InChIKey>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.0146

$$$$
BTM00610
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.0751    0.6747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

> <InChIKey>
ZQPVMSLLKQTRMG-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO4S

> <Major_Isotope_Mass>
215.025228768

> <ALogP>
0.5709999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00610

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminobenzenesulfonic acid

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

> <Precursor_InChIKey>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.0146

$$$$
BTM00611
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6525   -0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    2.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -0.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    5.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    5.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

> <InChIKey>
ZARKEMJKQOXOSQ-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(N)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO7

> <Major_Isotope_Mass>
285.08485182000004

> <ALogP>
-0.7313999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00611

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00612
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.8462   -1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -4.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -4.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -6.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15NO7/c14-6-3-1-5(2-4-6)13-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,13-17H,(H,18,19)

> <InChIKey>
ICHPEZQGHVATBK-UHFFFAOYSA-N

> <SMILES>
OC1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15NO7

> <Major_Isotope_Mass>
285.08485182

> <ALogP>
-0.42709999999999987

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00612

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00613
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0008   -1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H7NO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

> <InChIKey>
DJEGXIBXYHERSU-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H7NO4S

> <Major_Isotope_Mass>
189.00957870399998

> <ALogP>
0.6779999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00613

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00614
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <SMILES>
OC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO2

> <Major_Isotope_Mass>
151.063328528

> <ALogP>
1.0413999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00614

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00614
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <SMILES>
OC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO2

> <Major_Isotope_Mass>
151.063328528

> <ALogP>
1.0413999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00614

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Aminophenol

> <Precursor_SMILES>
NC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
109.0527

$$$$
BTM00615
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.2929   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    3.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    6.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    7.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    6.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    4.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
 10  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15ClO7/c1-5-4-6(14)2-3-7(5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

> <InChIKey>
FOJOHJDNZAGFGW-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15ClO7

> <Major_Isotope_Mass>
318.0506305

> <ALogP>
1.1658000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00615

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-2-methylphenol

> <Precursor_SMILES>
CC1=C(O)C=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

> <Precursor_InChIKey>
RHPUJHQBPORFGV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0185

$$$$
BTM00616
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.2980   -3.7512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0958   -3.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -6.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -6.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  CHG  1   5   1
M  CHG  1   7  -1
M  END
> <InChI>
InChI=1S/C12H13ClN2O8/c13-4-1-2-5(6(3-4)15(21)22)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,(H,19,20)

> <InChIKey>
WUYWRFXGWYWENW-UHFFFAOYSA-N

> <SMILES>
ClC1=CC([N+](=O)[O-])=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13ClN2O8

> <Major_Isotope_Mass>
348.036043056

> <ALogP>
1.0958999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00616

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-2-nitroaniline

> <Precursor_SMILES>
NC1=C(C=C(Cl)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2

> <Precursor_InChIKey>
PBGKNXWGYQPUJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0039

$$$$
BTM00617
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8979    1.5005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  CHG  1   5   1
M  CHG  1   7  -1
M  END
> <InChI>
InChI=1S/C8H7ClN2O3/c1-5(12)10-7-3-2-6(9)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)

> <InChIKey>
QWDUNBOWGVRUCG-UHFFFAOYSA-N

> <SMILES>
ClC1=CC([N+](=O)[O-])=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7ClN2O3

> <Major_Isotope_Mass>
214.01451976399997

> <ALogP>
2.5643999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00617

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-2-nitroaniline

> <Precursor_SMILES>
NC1=C(C=C(Cl)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2

> <Precursor_InChIKey>
PBGKNXWGYQPUJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0039

$$$$
BTM00617
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8979    1.5005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  CHG  1   5   1
M  CHG  1   7  -1
M  END
> <InChI>
InChI=1S/C8H7ClN2O3/c1-5(12)10-7-3-2-6(9)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)

> <InChIKey>
QWDUNBOWGVRUCG-UHFFFAOYSA-N

> <SMILES>
ClC1=CC([N+](=O)[O-])=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7ClN2O3

> <Major_Isotope_Mass>
214.01451976399997

> <ALogP>
2.5643999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00617

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-2-nitroaniline

> <Precursor_SMILES>
NC1=C(C=C(Cl)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2

> <Precursor_InChIKey>
PBGKNXWGYQPUJK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0039

$$$$
BTM00618
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3044   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    3.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    6.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    7.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    6.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    4.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 11  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17ClO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,1-2H3,(H,19,20)

> <InChIKey>
FMLMRONCWGONGX-UHFFFAOYSA-N

> <SMILES>
ClC1=C(C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17ClO7

> <Major_Isotope_Mass>
332.066280564

> <ALogP>
1.6520000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00618

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-3,5-dimethylphenol

> <Precursor_SMILES>
CC1=CC(O)=CC(C)=C1Cl

> <Precursor_InChI>
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

> <Precursor_InChIKey>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.0341

$$$$
BTM00619
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.1614    3.4658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    3.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    0.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    5.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    5.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
 10  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15ClO7/c1-5-4-6(2-3-7(5)14)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

> <InChIKey>
QUFPVLNPTXALKZ-UHFFFAOYSA-N

> <SMILES>
ClC1=C(C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15ClO7

> <Major_Isotope_Mass>
318.0506305

> <ALogP>
1.1658000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00619

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloro-3-methylphenol

> <Precursor_SMILES>
CC1=C(Cl)C=CC(O)=C1

> <Precursor_InChI>
InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

> <Precursor_InChIKey>
CFKMVGJGLGKFKI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0185

$$$$
BTM00620
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.8462   -1.8744    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -4.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -4.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -6.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14ClNO6/c13-5-1-3-6(4-2-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,(H,18,19)

> <InChIKey>
FVRZMJFWOZLLJU-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14ClNO6

> <Major_Isotope_Mass>
303.05096484800004

> <ALogP>
0.5047

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00620

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloroaniline

> <Precursor_SMILES>
NC1=CC=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <Precursor_InChIKey>
QSNSCYSYFYORTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0188

$$$$
BTM00621
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.1970    1.5006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)

> <InChIKey>
GGUOCFNAWIODMF-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8ClNO

> <Major_Isotope_Mass>
169.029441556

> <ALogP>
1.9731999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00621

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloroaniline

> <Precursor_SMILES>
NC1=CC=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <Precursor_InChIKey>
QSNSCYSYFYORTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0188

$$$$
BTM00621
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.1970    1.5006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)

> <InChIKey>
GGUOCFNAWIODMF-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8ClNO

> <Major_Isotope_Mass>
169.029441556

> <ALogP>
1.9731999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00621

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chloroaniline

> <Precursor_SMILES>
NC1=CC=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <Precursor_InChIKey>
QSNSCYSYFYORTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
127.0188

$$$$
BTM00622
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.8404    2.9048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    2.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -0.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    5.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    5.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9  6  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13ClO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

> <InChIKey>
PFUGOKWIRNXFOW-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13ClO7

> <Major_Isotope_Mass>
304.034980436

> <ALogP>
0.6796

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00622

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chlorophenol

> <Precursor_SMILES>
OC1=CC=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <Precursor_InChIKey>
WXNZTHHGJRFXKQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
128.0028

$$$$
BTM00623
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
   16.8885    7.5015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5895    6.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5895    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2895    4.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9895    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906    4.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912    6.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9895    6.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2895    7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925    4.5006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    6.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    5.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    2.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7939    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H21ClN4O7S/c18-9-1-3-10(4-2-9)21-17(29)30-8-12(15(26)20-7-14(24)25)22-13(23)6-5-11(19)16(27)28/h1-4,11-12H,5-8,19H2,(H,20,26)(H,21,29)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
ZHQCMTJDBRGULI-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H21ClN4O7S

> <Major_Isotope_Mass>
460.08194769199997

> <ALogP>
-0.18440000000000134

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00623

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Chlorophenyl isocyanate

> <Precursor_SMILES>
ClC1=CC=C(C=C1)N=C=O

> <Precursor_InChI>
InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

> <Precursor_InChIKey>
ADAKRBAJFHTIEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.9981

$$$$
BTM00624
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.8063    5.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    6.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    8.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    7.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    8.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    8.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    7.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    7.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    9.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   10.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    9.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    5.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    3.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H24O7/c1-21(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h3-11,15-18,20,22-24H,1-2H3,(H,25,26)

> <InChIKey>
RXZPSHBGKUGEDV-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H24O7

> <Major_Isotope_Mass>
388.152203108

> <ALogP>
2.3204000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00624

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Cumylphenol

> <Precursor_SMILES>
CC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

> <Precursor_InChIKey>
QBDSZLJBMIMQRS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1201

$$$$
BTM00625
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.1295    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610    3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.5138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O4S/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-20(16,17)18/h3-11H,1-2H3,(H,16,17,18)

> <InChIKey>
BEKJQSVNEIKLAM-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O4S

> <Major_Isotope_Mass>
292.07692999200003

> <ALogP>
3.7298000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00625

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Cumylphenol

> <Precursor_SMILES>
CC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

> <Precursor_InChIKey>
QBDSZLJBMIMQRS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1201

$$$$
BTM00626
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.8718   -3.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -6.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -5.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -6.5649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -4.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709   -4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -5.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -4.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -3.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -5.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214   -6.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -6.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224   -1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H19NO7/c1-2-21-8-5-3-7(4-6-8)15-13-11(18)9(16)10(17)12(22-13)14(19)20/h3-6,9-13,15-18H,2H2,1H3,(H,19,20)

> <InChIKey>
MJPZEPRLTOOISQ-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19NO7

> <Major_Isotope_Mass>
313.116151948

> <ALogP>
0.07430000000000017

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00626

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Ethoxyaniline

> <Precursor_SMILES>
CCOC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3

> <Precursor_InChIKey>
IMPPGHMHELILKG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00627
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <InChIKey>
CPJSUEIXXCENMM-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(NC(=O)C)C=C1)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO2

> <Major_Isotope_Mass>
179.094628656

> <ALogP>
1.5427999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00627

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Ethoxyaniline

> <Precursor_SMILES>
CCOC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3

> <Precursor_InChIKey>
IMPPGHMHELILKG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00627
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <InChIKey>
CPJSUEIXXCENMM-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(NC(=O)C)C=C1)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13NO2

> <Major_Isotope_Mass>
179.094628656

> <ALogP>
1.5427999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00627

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Ethoxyaniline

> <Precursor_SMILES>
CCOC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3

> <Precursor_InChIKey>
IMPPGHMHELILKG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
137.0840

$$$$
BTM00628
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.8467   -1.8764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -4.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -4.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -6.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14FNO6/c13-5-1-3-6(4-2-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,(H,18,19)

> <InChIKey>
XJOLAAVDZPBHEG-UHFFFAOYSA-N

> <SMILES>
FC1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14FNO6

> <Major_Isotope_Mass>
287.080515388

> <ALogP>
0.04580000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00628

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Fluoroaniline

> <Precursor_SMILES>
NC1=CC=C(F)C=C1

> <Precursor_InChI>
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <Precursor_InChIKey>
KRZCOLNOCZKSDF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
111.0484

$$$$
BTM00629
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8FNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)

> <InChIKey>
JHEFOJNPLXSWNZ-UHFFFAOYSA-N

> <SMILES>
FC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8FNO

> <Major_Isotope_Mass>
153.058992096

> <ALogP>
1.5142999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00629

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Fluoroaniline

> <Precursor_SMILES>
NC1=CC=C(F)C=C1

> <Precursor_InChI>
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <Precursor_InChIKey>
KRZCOLNOCZKSDF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
111.0484

$$$$
BTM00629
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8FNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)

> <InChIKey>
JHEFOJNPLXSWNZ-UHFFFAOYSA-N

> <SMILES>
FC1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8FNO

> <Major_Isotope_Mass>
153.058992096

> <ALogP>
1.5142999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00629

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Fluoroaniline

> <Precursor_SMILES>
NC1=CC=C(F)C=C1

> <Precursor_InChI>
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <Precursor_InChIKey>
KRZCOLNOCZKSDF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
111.0484

$$$$
BTM00630
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.8388    2.9070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    2.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    4.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    5.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9  6  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13FO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

> <InChIKey>
OCXWWSGTHKMASL-UHFFFAOYSA-N

> <SMILES>
FC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13FO7

> <Major_Isotope_Mass>
288.064530976

> <ALogP>
0.2207

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00630

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Fluorophenol

> <Precursor_SMILES>
OC1=CC=C(F)C=C1

> <Precursor_InChI>
InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <Precursor_InChIKey>
RHMPLDJJXGPMEX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
112.0324

$$$$
BTM00113
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.1222   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H27NO8/c1-14(2)5-7(6-15(3,4)16(14)22)23-13-10(19)8(17)9(18)11(24-13)12(20)21/h7-11,13,17-19,22H,5-6H2,1-4H3,(H,20,21)

> <InChIKey>
UXHVTJBRHHQIEI-UHFFFAOYSA-N

> <SMILES>
ON1C(CC(OC2OC(C(O)=O)C(C(C2O)O)O)CC1(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H27NO8

> <Major_Isotope_Mass>
349.173666824

> <ALogP>
-0.9030999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00113

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1[O]

> <Precursor_InChI>
InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3

> <Precursor_InChIKey>
UZFMOKQJFYMBGY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1337

$$$$
BTM00114
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.1250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    2.4240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    3.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H19NO5S/c1-8(2)5-7(15-16(12,13)14)6-9(3,4)10(8)11/h7,11H,5-6H2,1-4H3,(H,12,13,14)

> <InChIKey>
BDNRDSOWVPOMPY-UHFFFAOYSA-N

> <SMILES>
ON1C(CC(OS(O)(=O)=O)CC1(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H19NO5S

> <Major_Isotope_Mass>
253.098393708

> <ALogP>
0.6927999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00114

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl

> <Precursor_SMILES>
CC1(C)CC(O)CC(C)(C)N1[O]

> <Precursor_InChI>
InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3

> <Precursor_InChIKey>
UZFMOKQJFYMBGY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1337

$$$$
BTM00631
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.2935   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

> <InChIKey>
FHLOUKKMIKQAHL-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.24180000000000054

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00631

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methoxybenzaldehyde

> <Precursor_SMILES>
COC1=C(O)C=CC(C=O)=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <Precursor_InChIKey>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00632
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.1236   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    2.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    1.9682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    3.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

> <InChIKey>
OUIKMDRGUNIXSP-UHFFFAOYSA-N

> <SMILES>
O=CC1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8O6S

> <Major_Isotope_Mass>
232.00415897599999

> <ALogP>
1.1676

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00632

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methoxybenzaldehyde

> <Precursor_SMILES>
COC1=C(O)C=CC(C=O)=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <Precursor_InChIKey>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM00633
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -6.4967    4.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    6.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    7.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    8.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    5.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    6.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    4.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004    6.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    1.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14 11  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18O9/c1-23-10-7-8(3-2-6-17)4-5-9(10)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-7,11-14,16,18-20H,1H3,(H,21,22)/b3-2+

> <InChIKey>
XQAHVIVXGAHZLA-NSCUHMNNSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18O9

> <Major_Isotope_Mass>
354.095082156

> <ALogP>
0.01170000000000146

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00633

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methoxycinnamaldehyde

> <Precursor_SMILES>
COC1=C(O)C=CC(\C=C\C=O)=C1

> <Precursor_InChI>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

> <Precursor_InChIKey>
DKZBBWMURDFHNE-NSCUHMNNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0629

$$$$
BTM00634
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -6.5048    1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -1.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -3.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -2.5657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -3.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H10O6S/c1-15-10-7-8(3-2-6-11)4-5-9(10)16-17(12,13)14/h2-7H,1H3,(H,12,13,14)/b3-2+

> <InChIKey>
FZKVLQPWYDDSJK-NSCUHMNNSA-N

> <SMILES>
O=C/C=C/C1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H10O6S

> <Major_Isotope_Mass>
258.01980904

> <ALogP>
1.4211000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00634

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methoxycinnamaldehyde

> <Precursor_SMILES>
COC1=C(O)C=CC(\C=C\C=O)=C1

> <Precursor_InChI>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

> <Precursor_InChIKey>
DKZBBWMURDFHNE-NSCUHMNNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0629

$$$$
BTM00635
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.9832   10.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    8.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    8.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    6.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    6.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799    5.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    3.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    4.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    5.9824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    6.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    4.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4091    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7081    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7081    8.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0072    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3062    6.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0072    4.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    3.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -0.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H27N3O9S/c1-32-15-8-11(2-4-14(15)25)16(6-7-24)33-10-13(19(29)22-9-18(27)28)23-17(26)5-3-12(21)20(30)31/h2,4,7-8,12-13,16,25H,3,5-6,9-10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)

> <InChIKey>
KGOUHSGNGAGJBV-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H27N3O9S

> <Major_Isotope_Mass>
485.14680044399995

> <ALogP>
-1.2289000000000008

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00635

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-3-methoxycinnamaldehyde

> <Precursor_SMILES>
COC1=C(O)C=CC(\C=C\C=O)=C1

> <Precursor_InChI>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

> <Precursor_InChIKey>
DKZBBWMURDFHNE-NSCUHMNNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0629

$$$$
BTM00636
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7434    2.2621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4595    3.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    5.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    5.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4786    4.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    5.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    5.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    2.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    6.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    7.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    7.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17 12  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H17ClO8/c20-11-5-1-9(2-6-11)13(21)10-3-7-12(8-4-10)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19,22-24H,(H,25,26)

> <InChIKey>
MHYCMZDSEYGDNR-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H17ClO8

> <Major_Isotope_Mass>
408.061195184

> <ALogP>
2.0837999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00636

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-4'-chlorobenzophenone

> <Precursor_SMILES>
OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H

> <Precursor_InChIKey>
RUETVLNXAGWCDS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
232.0291

$$$$
BTM00637
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -6.4780    0.8614    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    3.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    5.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    3.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    0.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    1.5605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    2.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    2.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H9ClO5S/c14-11-5-1-9(2-6-11)13(15)10-3-7-12(8-4-10)19-20(16,17)18/h1-8H,(H,16,17,18)

> <InChIKey>
MFUANMGGWKXDEH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H9ClO5S

> <Major_Isotope_Mass>
311.985922068

> <ALogP>
3.4931999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00637

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-4'-chlorobenzophenone

> <Precursor_SMILES>
OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H

> <Precursor_InChIKey>
RUETVLNXAGWCDS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
232.0291

$$$$
BTM00638
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.5843    7.7761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    9.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    7.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    4.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C12H14N2O12S/c13-4-1-3(27(22,23)24)2-5(14(20)21)9(4)25-12-8(17)6(15)7(16)10(26-12)11(18)19/h1-2,6-8,10,12,15-17H,13H2,(H,18,19)(H,22,23,24)

> <InChIKey>
AELQKIJDPVDAIN-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC([N+](=O)[O-])=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O12S

> <Major_Isotope_Mass>
410.02674488799994

> <ALogP>
-0.8779999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00638

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-nitrometanilic acid

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
RHPXYZMDLOJTFF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00639
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.1971   -6.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -6.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -4.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -7.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C12H14N2O12S/c15-6-4(1-3(27(23,24)25)2-5(6)14(21)22)13-11-9(18)7(16)8(17)10(26-11)12(19)20/h1-2,7-11,13,15-18H,(H,19,20)(H,23,24,25)

> <InChIKey>
NMETWZSRYJTXDF-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC([N+](=O)[O-])=C(O)C(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O12S

> <Major_Isotope_Mass>
410.02674488799994

> <ALogP>
-0.5736999999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00639

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-nitrometanilic acid

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
RHPXYZMDLOJTFF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00640
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.5989   -2.9097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -4.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -4.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -2.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -4.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 12  1  0  0  0  0 
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C6H6N2O9S2/c7-4-1-3(18(11,12)13)2-5(8(9)10)6(4)17-19(14,15)16/h1-2H,7H2,(H,11,12,13)(H,14,15,16)

> <InChIKey>
LEFVKNLGYWDFLJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC([N+](=O)[O-])=C(OS(O)(=O)=O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6N2O9S2

> <Major_Isotope_Mass>
313.951471772

> <ALogP>
0.5314

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00640

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-nitrometanilic acid

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
RHPXYZMDLOJTFF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00641
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.9739   -4.6882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -4.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -6.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -5.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(18(15,16)17)3-7(8(6)12)10(13)14/h2-3,12H,1H3,(H,9,11)(H,15,16,17)

> <InChIKey>
LGRLLEACBHQPTE-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC([N+](=O)[O-])=C(O)C(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O7S

> <Major_Isotope_Mass>
276.00522159599996

> <ALogP>
0.8947999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00641

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-nitrometanilic acid

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
RHPXYZMDLOJTFF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00641
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.9739   -4.6882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -4.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -6.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -5.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
> <InChI>
InChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(18(15,16)17)3-7(8(6)12)10(13)14/h2-3,12H,1H3,(H,9,11)(H,15,16,17)

> <InChIKey>
LGRLLEACBHQPTE-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC([N+](=O)[O-])=C(O)C(=C1)NC(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O7S

> <Major_Isotope_Mass>
276.00522159599996

> <ALogP>
0.8947999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00641

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxy-5-nitrometanilic acid

> <Precursor_SMILES>
NC1=C(O)C(=CC(=C1)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
RHPXYZMDLOJTFF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00642
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.6232    4.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    6.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    6.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    2.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    2.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11  8  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

> <InChIKey>
DKNOHNCMCYDVLT-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O9

> <Major_Isotope_Mass>
314.063782028

> <ALogP>
-0.4985000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00642

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00643
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5837   -0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    4.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    4.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    6.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    4.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O9/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)

> <InChIKey>
UDDPEWPRKBWBMA-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O9

> <Major_Isotope_Mass>
314.063782028

> <ALogP>
-0.4985000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00643

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00644
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.2108    0.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    2.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    2.2329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

> <InChIKey>
RJTYSXVYCZAUHE-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H6O6S

> <Major_Isotope_Mass>
217.988508912

> <ALogP>
0.9108999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00644

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00645
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3112    5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    3.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <InChIKey>
ZMHLUFWWWPBTIU-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=C(O)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO4

> <Major_Isotope_Mass>
195.053157768

> <ALogP>
0.46709999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00645

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxybenzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM00646
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.6485    7.7437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    7.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    6.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    9.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    6.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    7.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    7.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    4.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    2.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    3.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H14O10S/c13-7-8(14)10(11(16)17)22-12(9(7)15)21-5-1-3-6(4-2-5)23(18,19)20/h1-4,7-10,12-15H,(H,16,17)(H,18,19,20)

> <InChIKey>
XTVLYUSQIQAHKD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14O10S

> <Major_Isotope_Mass>
350.030767648

> <ALogP>
-0.7225999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00646

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenylsulfonic acid

> <Precursor_SMILES>
OC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

> <Precursor_InChIKey>
FEPBITJSIHRMRT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.9986

$$$$
BTM00647
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.2868   -1.8524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    1.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    2.6476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    2.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    4.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H6O7S2/c7-14(8,9)6-3-1-5(2-4-6)13-15(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)

> <InChIKey>
PWCXGHWXHJLNGX-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6O7S2

> <Major_Isotope_Mass>
253.955494532

> <ALogP>
0.6868

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00647

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Hydroxyphenylsulfonic acid

> <Precursor_SMILES>
OC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

> <Precursor_InChIKey>
FEPBITJSIHRMRT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
173.9986

$$$$
BTM00648
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.4318   -1.2300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    3.2808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    4.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    3.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    6.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    7.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9649    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    4.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    1.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  CHG  1   7   1
M  CHG  1   9  -1
M  END
> <InChI>
InChI=1S/C14H15NO12S/c1-28(24,25)5-2-3-6(7(4-5)15(22)23)13(21)27-14-10(18)8(16)9(17)11(26-14)12(19)20/h2-4,8-11,14,16-18H,1H3,(H,19,20)

> <InChIKey>
KQXNFGDMLJYBAI-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC([N+](=O)[O-])=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H15NO12S

> <Major_Isotope_Mass>
421.03149592

> <ALogP>
-0.15910000000000063

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00648

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Mesyl-2-nitrobenzoic acid

> <Precursor_SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)

> <Precursor_InChIKey>
QNOUABMNRMROSL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.9994

$$$$
BTM00649
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8715   -0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -1.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    0.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -4.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -5.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -5.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -4.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220   -3.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -2.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 11  1  0  0  0  0 
M  CHG  1   7   1
M  CHG  1   9  -1
M  END
> <InChI>
InChI=1S/C10H10N2O7S/c1-20(18,19)6-2-3-7(8(4-6)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)

> <InChIKey>
PTJXHXZPRBBNOK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC([N+](=O)[O-])=C(C(=O)NCC(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H10N2O7S

> <Major_Isotope_Mass>
302.02087166

> <ALogP>
0.8065

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00649

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Mesyl-2-nitrobenzoic acid

> <Precursor_SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)

> <Precursor_InChIKey>
QNOUABMNRMROSL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.9994

$$$$
BTM00650
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.2995   -3.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977    1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C13H16N2O9/c1-23-5-2-3-6(7(4-5)15(21)22)14-12-10(18)8(16)9(17)11(24-12)13(19)20/h2-4,8-12,14,16-18H,1H3,(H,19,20)

> <InChIKey>
GCTGQHPOFLNOTA-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16N2O9

> <Major_Isotope_Mass>
344.085580092

> <ALogP>
0.28770000000000073

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00650

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methoxy-2-nitroaniline

> <Precursor_SMILES>
COC1=CC=C(N)C(=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

> <Precursor_InChIKey>
QFMJFXFXQAFGBO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0534

$$$$
BTM00651
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.9744    3.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -3.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)

> <InChIKey>
QGEGALJODPBPGR-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC(=O)C)C=CC(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O4

> <Major_Isotope_Mass>
210.0640568

> <ALogP>
1.7561999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00651

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methoxy-2-nitroaniline

> <Precursor_SMILES>
COC1=CC=C(N)C(=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

> <Precursor_InChIKey>
QFMJFXFXQAFGBO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0534

$$$$
BTM00651
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.9744    3.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -3.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)

> <InChIKey>
QGEGALJODPBPGR-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC(=O)C)C=CC(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O4

> <Major_Isotope_Mass>
210.0640568

> <ALogP>
1.7561999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00651

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methoxy-2-nitroaniline

> <Precursor_SMILES>
COC1=CC=C(N)C(=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

> <Precursor_InChIKey>
QFMJFXFXQAFGBO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.0534

$$$$
BTM00652
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -5.5218    2.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    4.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    5.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    5.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    4.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    3.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    2.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    5.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    5.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    7.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O8/c1-19-6-2-4-7(5-3-6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

> <InChIKey>
OPHAIPSAIQWLKD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O8

> <Major_Isotope_Mass>
300.084517472

> <ALogP>
-0.0011999999999994515

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00652

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methoxyphenol

> <Precursor_SMILES>
COC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

> <Precursor_InChIKey>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00653
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.8785    0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -2.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -2.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -1.7642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

> <InChIKey>
IGTMFIJOUADBDC-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H8O5S

> <Major_Isotope_Mass>
204.00924435599998

> <ALogP>
1.4082000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00653

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methoxyphenol

> <Precursor_SMILES>
COC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

> <Precursor_InChIKey>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
124.0524

$$$$
BTM00654
  CDK     01272321382D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -5.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -3.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -6.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -4.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -6.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15N3O6/c1-5-3-2-4-6-7(5)16(15-14-6)12-10(19)8(17)9(18)11(22-12)13(20)21/h2-4,8-12,17-19H,1H3,(H,20,21)

> <InChIKey>
SLAVYMIOJCPTFG-UHFFFAOYSA-N

> <SMILES>
N1=NC=2C=CC=C(C2N1C3C(C(O)C(C(O3)C(O)=O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15N3O6

> <Major_Isotope_Mass>
309.09608519999995

> <ALogP>
-0.05359999999999887

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00654

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methyl-1,2,3-benzotriazole

> <Precursor_SMILES>
CC1=CC=CC2=C1NN=N2

> <Precursor_InChI>
InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)

> <Precursor_InChIKey>
CMGDVUCDZOBDNL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
133.0639

$$$$
BTM00655
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0015    1.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -3.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -3.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948   -3.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -6.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -6.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C13H16N2O8/c1-5-2-3-6(7(4-5)15(21)22)14-12-10(18)8(16)9(17)11(23-12)13(19)20/h2-4,8-12,14,16-18H,1H3,(H,19,20)

> <InChIKey>
SGFDBEVKJABEAS-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16N2O8

> <Major_Isotope_Mass>
328.09066547199996

> <ALogP>
0.7903000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00655

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methyl-2-nitroaniline

> <Precursor_SMILES>
CC1=CC(=C(N)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

> <Precursor_InChIKey>
DLURHXYXQYMPLT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0585

$$$$
BTM00656
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5984    3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    3.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)9(5-6)11(13)14/h3-5H,1-2H3,(H,10,12)

> <InChIKey>
LQZGUJSFLJIJKA-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC(=O)C)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O3

> <Major_Isotope_Mass>
194.06914217999997

> <ALogP>
2.2588

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00656

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methyl-2-nitroaniline

> <Precursor_SMILES>
CC1=CC(=C(N)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

> <Precursor_InChIKey>
DLURHXYXQYMPLT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0585

$$$$
BTM00656
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.5984    3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    3.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)9(5-6)11(13)14/h3-5H,1-2H3,(H,10,12)

> <InChIKey>
LQZGUJSFLJIJKA-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=C(NC(=O)C)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O3

> <Major_Isotope_Mass>
194.06914217999997

> <ALogP>
2.2588

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00656

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methyl-2-nitroaniline

> <Precursor_SMILES>
CC1=CC(=C(N)C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

> <Precursor_InChIKey>
DLURHXYXQYMPLT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0585

$$$$
BTM00657
  CDK     01272321382D

 19 19  0  0  1  0  0  0  0  0999 V2000
    1.6215    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2196    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    5.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    3.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O7/c1-5(2)4-6(3)18-12-9(15)7(13)8(14)10(19-12)11(16)17/h5-10,12-15H,4H2,1-3H3,(H,16,17)/t6-,7?,8?,9?,10?,12?/m0/s1

> <InChIKey>
HEZKKXXTBTXSBU-XCVONDBYSA-N

> <SMILES>
O([C@H](CC(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O7

> <Major_Isotope_Mass>
278.136553044

> <ALogP>
-1.275599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00657

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methyl-2-pentanol

> <Precursor_SMILES>
CC(C)CC(C)O

> <Precursor_InChI>
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m0/s1

> <Precursor_InChIKey>
WVYWICLMDOOCFB-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.1044

$$$$
BTM00658
  CDK     01272321382D

 11 10  0  0  1  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O4S/c1-5(2)4-6(3)10-11(7,8)9/h5-6H,4H2,1-3H3,(H,7,8,9)/t6-/m0/s1

> <InChIKey>
IYXJPNSYNXGMKM-LURJTMIESA-N

> <SMILES>
O([C@H](CC(C)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O4S

> <Major_Isotope_Mass>
182.061279928

> <ALogP>
0.32029999999999964

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00658

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methyl-2-pentanol

> <Precursor_SMILES>
CC(C)CC(C)O

> <Precursor_InChI>
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m0/s1

> <Precursor_InChIKey>
WVYWICLMDOOCFB-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.1044

$$$$
BTM00659
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.6489   -4.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -4.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -6.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO6/c1-6-2-4-7(5-3-6)14-12-10(17)8(15)9(16)11(20-12)13(18)19/h2-5,8-12,14-17H,1H3,(H,18,19)

> <InChIKey>
TVYMJFZYLDZDQS-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO6

> <Major_Isotope_Mass>
283.105587264

> <ALogP>
0.1991000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00659

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylbenzenamine

> <Precursor_SMILES>
CC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

> <Precursor_InChIKey>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
107.0734

$$$$
BTM00660
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

> <InChIKey>
YICAMJWHIUMFDI-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(C)C=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO

> <Major_Isotope_Mass>
149.084063972

> <ALogP>
1.6675999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00660

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylbenzenamine

> <Precursor_SMILES>
CC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

> <Precursor_InChIKey>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
107.0734

$$$$
BTM00660
  CDK     01272321382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

> <InChIKey>
YICAMJWHIUMFDI-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(C)C=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11NO

> <Major_Isotope_Mass>
149.084063972

> <ALogP>
1.6675999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00660

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylbenzenamine

> <Precursor_SMILES>
CC1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

> <Precursor_InChIKey>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
107.0734

$$$$
BTM00661
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5189   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    4.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    6.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    3.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    2.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O8/c1-6-2-4-7(5-3-6)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h2-5,8-11,14-17H,1H3,(H,18,19)

> <InChIKey>
IGXADLCEKAUVAW-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O8

> <Major_Isotope_Mass>
312.084517472

> <ALogP>
0.1277000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00661

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylbenzoic acid

> <Precursor_SMILES>
CC1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

> <Precursor_InChIKey>
LPNBBFKOUUSUDB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0524

$$$$
BTM00662
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.2148   -0.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    3.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    4.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    2.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

> <InChIKey>
NRSCPTLHWVWLLH-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=C(C)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H11NO3

> <Major_Isotope_Mass>
193.07389321199997

> <ALogP>
1.0933000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00662

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylbenzoic acid

> <Precursor_SMILES>
CC1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

> <Precursor_InChIKey>
LPNBBFKOUUSUDB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0524

$$$$
BTM00663
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.7191   -1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -3.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -2.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -5.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -5.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -5.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -7.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -7.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -8.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C11H19NO8/c1-12(2-4-18-5-3-12)20-11-8(15)6(13)7(14)9(19-11)10(16)17/h6-9,11,13-15H,2-5H2,1H3/p+1

> <InChIKey>
HSSTUQDKLNDJMV-UHFFFAOYSA-O

> <SMILES>
O1CC[N+](OC2OC(C(O)C(O)C2O)C(O)=O)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20NO8

> <Major_Isotope_Mass>
294.11889160000004

> <ALogP>
-3.5542999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00663

> <Reaction>
O-Glucuronidation of N-oxide

> <Reaction_ID>
BTMR0184

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Methylmorpholine 4-oxide

> <Precursor_SMILES>
C[N+]1([O-])CCOCC1

> <Precursor_InChI>
InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3

> <Precursor_InChIKey>
LFTLOKWAGJYHHR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.0789

$$$$
BTM00664
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.8106   -2.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -2.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -4.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    0.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -4.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -5.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -5.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C12H14N2O8/c15-7-8(16)10(12(18)19)22-11(9(7)17)13-5-1-3-6(4-2-5)14(20)21/h1-4,7-11,13,15-17H,(H,18,19)

> <InChIKey>
OYSULFNIBNWSBS-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O8

> <Major_Isotope_Mass>
314.07501540799996

> <ALogP>
0.3041000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00664

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Nitrobenzenamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

> <Precursor_InChIKey>
TYMLOMAKGOJONV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0429

$$$$
BTM00665
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.3073   -2.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    2.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)

> <InChIKey>
NQRLPDFELNCFHW-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O3

> <Major_Isotope_Mass>
180.05349211599997

> <ALogP>
1.7725999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00665

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Nitrobenzenamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

> <Precursor_InChIKey>
TYMLOMAKGOJONV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0429

$$$$
BTM00665
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.3073   -2.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    2.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)

> <InChIKey>
NQRLPDFELNCFHW-UHFFFAOYSA-N

> <SMILES>
O=[N+]([O-])C1=CC=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O3

> <Major_Isotope_Mass>
180.05349211599997

> <ALogP>
1.7725999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00665

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Nitrobenzenamine

> <Precursor_SMILES>
NC1=CC=C(C=C1)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

> <Precursor_InChIKey>
TYMLOMAKGOJONV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0429

$$$$
BTM00666
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2400   10.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    9.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   10.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    9.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    7.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    7.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    7.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    7.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    7.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0754    7.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3817    7.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    7.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    7.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    9.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    7.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    7.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420    7.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390    7.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    9.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   10.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320   10.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329   11.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503    4.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    4.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O7/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)27-21-18(24)16(22)17(23)19(28-21)20(25)26/h10-13,16-19,21-24H,2-9H2,1H3,(H,25,26)

> <InChIKey>
KDNUALUPYDZYJD-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCCCCCCCC)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O7

> <Major_Isotope_Mass>
396.214803364

> <ALogP>
-2.1702999999999975

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00666

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Nonylphenol

> <Precursor_SMILES>
CCCCCCCCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

> <Precursor_InChIKey>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.1827

$$$$
BTM00667
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.2478    4.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    3.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    4.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8458    4.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    3.9701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    2.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    2.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)

> <InChIKey>
CQGBQHVFCCEEPW-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O4S

> <Major_Isotope_Mass>
300.139530248

> <ALogP>
-0.7608999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00667

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Nonylphenol

> <Precursor_SMILES>
CCCCCCCCCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

> <Precursor_InChIKey>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.1827

$$$$
BTM00668
  CDK     01272321382D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.6377    0.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    5.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    5.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    3.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    3.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367    3.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494    0.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    5.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    5.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    5.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-21H,(H,22,23)

> <InChIKey>
RFZQPUBFBMWPMZ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H18O7

> <Major_Isotope_Mass>
346.105252916

> <ALogP>
1.4061999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00668

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Phenylphenol

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

> <Precursor_InChIKey>
YXVFYQXJAXKLAK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0731

$$$$
BTM00669
  CDK     01272321382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.2655    6.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    5.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    3.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    3.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    6.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    5.3011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    4.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    4.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H10O4S/c13-17(14,15)16-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)

> <InChIKey>
JATOIOIIXORRLF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H10O4S

> <Major_Isotope_Mass>
250.02997979999998

> <ALogP>
2.815599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00669

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Phenylphenol

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

> <Precursor_InChIKey>
YXVFYQXJAXKLAK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0731

$$$$
BTM00670
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.3255   -1.3153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -0.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -2.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -2.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -3.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18NO8S/c1-6-2-4-7(5-3-6)23(20,21)14-12-10(17)8(15)9(16)11(22-12)13(18)19/h2-5,8-12,15-17H,14H2,1H3,(H,18,19)

> <InChIKey>
XOCQZLSELYXAGJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH2]C1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18NO8S

> <Major_Isotope_Mass>
348.07531253599996

> <ALogP>
-0.6400999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00670

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-Toluenesulfonamide

> <Precursor_SMILES>
CC1=CC=C(C=C1)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

> <Precursor_InChIKey>
LMYRWZFENFIFIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
171.0353

$$$$
BTM00671
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.5979   -0.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -6.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -5.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -3.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945   -3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N4O6/c19-11-8-10(6-7-12(11)22-21-9-4-2-1-3-5-9)20-17-15(25)13(23)14(24)16(28-17)18(26)27/h1-8,13-17,20,23-25H,19H2,(H,26,27)/b22-21-

> <InChIKey>
FUCNJTNVYCSJKM-DQRAZIAOSA-N

> <SMILES>
N(=N\C1=CC=CC=C1)\C2=C(N)C=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N4O6

> <Major_Isotope_Mass>
388.13828435999994

> <ALogP>
1.6274999999999986

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00671

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[(1Z)-2-Phenyldiazenyl]-1,3-benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=C(C=C1)\N=N/C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

> <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1061

$$$$
BTM00672
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0001   -3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -3.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -8.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -7.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N4O6/c19-9-6-7-11(22-21-10-4-2-1-3-5-10)12(8-9)20-17-15(25)13(23)14(24)16(28-17)18(26)27/h1-8,13-17,20,23-25H,19H2,(H,26,27)/b22-21-

> <InChIKey>
UFURKZSCNSQPFW-DQRAZIAOSA-N

> <SMILES>
N(=N\C1=CC=CC=C1)\C2=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C(N)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N4O6

> <Major_Isotope_Mass>
388.13828435999994

> <ALogP>
1.6274999999999986

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00672

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[(1Z)-2-Phenyldiazenyl]-1,3-benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=C(C=C1)\N=N/C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

> <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1061

$$$$
BTM00673
  CDK     01272321382D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5980   10.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    9.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    7.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    7.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    7.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    9.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   10.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   11.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    9.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    7.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    7.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    7.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    7.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    7.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    9.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N4O/c1-10(19)16-12-7-8-14(13(15)9-12)18-17-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,19)/b18-17-

> <InChIKey>
YBYYPIQOLFUUFJ-ZCXUNETKSA-N

> <SMILES>
N(=N\C1=CC=CC=C1)\C2=C(N)C=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N4O

> <Major_Isotope_Mass>
254.116761068

> <ALogP>
3.095999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00673

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[(1Z)-2-Phenyldiazenyl]-1,3-benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=C(C=C1)\N=N/C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

> <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1061

$$$$
BTM00674
  CDK     01272321382D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.2990    3.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    4.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    7.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960    4.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N4O/c1-10(19)16-14-9-11(15)7-8-13(14)18-17-12-5-3-2-4-6-12/h2-9H,15H2,1H3,(H,16,19)/b18-17-

> <InChIKey>
JVKZECUWJDCVDG-ZCXUNETKSA-N

> <SMILES>
N(=N\C1=CC=CC=C1)\C2=C(NC(=O)C)C=C(N)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N4O

> <Major_Isotope_Mass>
254.11676106800002

> <ALogP>
3.095999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00674

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[(1Z)-2-Phenyldiazenyl]-1,3-benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=C(C=C1)\N=N/C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

> <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1061

$$$$
BTM00673
  CDK     01272321382D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5980   10.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    9.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    7.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    7.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    7.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    9.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   10.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   11.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    9.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    7.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    7.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    7.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    7.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    7.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    9.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N4O/c1-10(19)16-12-7-8-14(13(15)9-12)18-17-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,19)/b18-17-

> <InChIKey>
YBYYPIQOLFUUFJ-ZCXUNETKSA-N

> <SMILES>
N(=N\C1=CC=CC=C1)\C2=C(N)C=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N4O

> <Major_Isotope_Mass>
254.116761068

> <ALogP>
3.095999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00673

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[(1Z)-2-Phenyldiazenyl]-1,3-benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=C(C=C1)\N=N/C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

> <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1061

$$$$
BTM00674
  CDK     01272321382D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.2990    3.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    5.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    4.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    7.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960    4.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  9 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N4O/c1-10(19)16-14-9-11(15)7-8-13(14)18-17-12-5-3-2-4-6-12/h2-9H,15H2,1H3,(H,16,19)/b18-17-

> <InChIKey>
JVKZECUWJDCVDG-ZCXUNETKSA-N

> <SMILES>
N(=N\C1=CC=CC=C1)\C2=C(NC(=O)C)C=C(N)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N4O

> <Major_Isotope_Mass>
254.11676106800002

> <ALogP>
3.095999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00674

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[(1Z)-2-Phenyldiazenyl]-1,3-benzenediamine

> <Precursor_SMILES>
NC1=CC(N)=C(C=C1)\N=N/C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

> <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.1061

$$$$
BTM00675
  CDK     01272321382D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.5406    5.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    7.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    7.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    7.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    7.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    9.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    5.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    8.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    7.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    5.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7545    4.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3419    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    7.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    7.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    8.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    3.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    2.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 13  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O12/c1-2-7(16)24-5-6-25-8(17)3-4-9(18)26-15-12(21)10(19)11(20)13(27-15)14(22)23/h2,10-13,15,19-21H,1,3-6H2,(H,22,23)

> <InChIKey>
SEZNABMYYVOFIE-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOC(=O)CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O12

> <Major_Isotope_Mass>
392.09547607999997

> <ALogP>
-1.530600000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00675

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[2-(Acryloyloxy)ethoxy]-4-oxobutanoic acid

> <Precursor_SMILES>
OC(=O)CCC(=O)OCCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)

> <Precursor_InChIKey>
UZDMJPAQQFSMMV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0633

$$$$
BTM00676
  CDK     01272321382D

 35 34  0  0  0  0  0  0  0  0999 V2000
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H29N3O12S/c20-11(19(31)32)1-2-13(23)22-12(18(30)21-9-15(26)27)10-35-8-5-17(29)34-7-6-33-16(28)4-3-14(24)25/h11-12H,1-10,20H2,(H,21,30)(H,22,23)(H,24,25)(H,26,27)(H,31,32)

> <InChIKey>
LOKFEJWMCKMFSP-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOC(=O)CCC(=O)O)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H29N3O12S

> <Major_Isotope_Mass>
523.147194368

> <ALogP>
-2.948900000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00676

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[2-(Acryloyloxy)ethoxy]-4-oxobutanoic acid

> <Precursor_SMILES>
OC(=O)CCC(=O)OCCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)

> <Precursor_InChIKey>
UZDMJPAQQFSMMV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0633

$$$$
BTM00677
  CDK     01272321382D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15NO7/c1-2-10(16)18-5-6-19-11(17)4-3-8(13)12-7-9(14)15/h2H,1,3-7H2,(H,12,13)(H,14,15)

> <InChIKey>
ZUPOMVZZIMKCGM-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOC(=O)CCC(=O)NCC(O)=O)C=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15NO7

> <Major_Isotope_Mass>
273.08485182

> <ALogP>
-0.5650000000000013

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00677

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-[2-(Acryloyloxy)ethoxy]-4-oxobutanoic acid

> <Precursor_SMILES>
OC(=O)CCC(=O)OCCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)

> <Precursor_InChIKey>
UZDMJPAQQFSMMV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0633

$$$$
BTM00678
  CDK     01272321382D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.3786    9.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    7.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    6.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    7.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    5.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    4.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    4.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831    5.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7748    4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    5.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9707    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2770    5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5687    4.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067    6.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    7.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    7.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    9.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    9.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8147    9.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117    9.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1244    6.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    6.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    5.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   11.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230   12.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   12.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  6 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O9/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)30-14-17(24)31-23-20(27)18(25)19(26)21(32-23)22(28)29/h10-13,18-21,23,25-27H,2-9,14H2,1H3,(H,28,29)

> <InChIKey>
WUMJHMLFLMXSNQ-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)COC2=CC=C(CCCCCCCCC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O9

> <Major_Isotope_Mass>
454.220282668

> <ALogP>
-2.463199999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00678

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-nonylphenoxy acetic acid (NP1EC)

> <Precursor_SMILES>
CCCCCCCCCC1=CC=C(OCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)

> <Precursor_InChIKey>
NISAHDHKGPWBEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1881

$$$$
BTM00679
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    7.7865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -0.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8087   -2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1041   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4068   -2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949    0.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7021   -0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7145   -2.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041   -0.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)24-15-18(21)20-14-19(22)23/h10-13H,2-9,14-15H2,1H3,(H,20,21)(H,22,23)

> <InChIKey>
AGSCANRHIVADQG-UHFFFAOYSA-N

> <SMILES>
O=C(COC1=CC=C(CCCCCCCCC)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H29NO4

> <Major_Isotope_Mass>
335.209658408

> <ALogP>
-1.497599999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00679

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-nonylphenoxy acetic acid (NP1EC)

> <Precursor_SMILES>
CCCCCCCCCC1=CC=C(OCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)

> <Precursor_InChIKey>
NISAHDHKGPWBEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1881

$$$$
BTM00680
  CDK     01272321382D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.8924    9.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    7.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    7.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    7.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    8.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    7.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    7.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    8.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    7.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404   10.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    9.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384   10.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7301    9.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0363   10.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3280    9.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6343   10.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9260    9.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2323   10.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   10.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    9.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    7.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957    9.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952   10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0856    9.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3826   10.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0938    8.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3953    7.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756    7.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7765    5.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   11.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939   12.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   12.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  9 23  1  0  0  0  0 
 24  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38O10/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)33-15-14-32-16-19(26)34-25-22(29)20(27)21(28)23(35-25)24(30)31/h10-13,20-23,25,27-29H,2-9,14-16H2,1H3,(H,30,31)

> <InChIKey>
YSHQPJOYEZFFBN-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)COCCOC2=CC=C(CCCCCCCCC)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38O10

> <Major_Isotope_Mass>
498.246497416

> <ALogP>
-2.594099999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00680

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-nonylphenoxy ethoxy acetic acid (NP2EC)

> <Precursor_SMILES>
CCCCCCCCCC1=CC=C(OCCOCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)23-15-14-22-16-19(20)21/h10-13H,2-9,14-16H2,1H3,(H,20,21)

> <Precursor_InChIKey>
RAQHOBRSMPMJIP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
322.2144

$$$$
BTM00681
  CDK     01272321382D

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.8113   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -0.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -0.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8111   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1138   -3.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7119   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0072   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3099   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -3.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949   -0.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -0.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO5/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)27-15-14-26-17-20(23)22-16-21(24)25/h10-13H,2-9,14-17H2,1H3,(H,22,23)(H,24,25)

> <InChIKey>
NTZNWBLPXDGDNF-UHFFFAOYSA-N

> <SMILES>
O=C(COCCOC1=CC=C(CCCCCCCCC)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO5

> <Major_Isotope_Mass>
379.235873156

> <ALogP>
-1.6284999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00681

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-nonylphenoxy ethoxy acetic acid (NP2EC)

> <Precursor_SMILES>
CCCCCCCCCC1=CC=C(OCCOCC(O)=O)C=C1

> <Precursor_InChI>
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)23-15-14-22-16-19(20)21/h10-13H,2-9,14-16H2,1H3,(H,20,21)

> <Precursor_InChIKey>
RAQHOBRSMPMJIP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
322.2144

$$$$
BTM00682
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.9952    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    3.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    5.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    6.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    6.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    7.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    5.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    6.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    3.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035    1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22O8/c1-17(2,3)9-6-4-8(5-7-9)15(23)25-16-12(20)10(18)11(19)13(24-16)14(21)22/h4-7,10-13,16,18-20H,1-3H3,(H,21,22)

> <InChIKey>
KUTPJCGCXFPHNA-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(C(C)(C)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22O8

> <Major_Isotope_Mass>
354.13146766399996

> <ALogP>
1.041900000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00682

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
4-tert-Butylbenzoic acid

> <Precursor_SMILES>
CC(C)(C)C1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

> <Precursor_InChIKey>
KDVYCTOWXSLNNI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0993

$$$$
BTM00683
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.9108   -0.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067    1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    2.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    1.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

> <InChIKey>
DGHGSRKOCYEOSW-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=C(C(C)(C)C)C=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17NO3

> <Major_Isotope_Mass>
235.12084340399997

> <ALogP>
2.0074999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00683

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
4-tert-Butylbenzoic acid

> <Precursor_SMILES>
CC(C)(C)C1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

> <Precursor_InChIKey>
KDVYCTOWXSLNNI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0993

$$$$
BTM00684
  CDK     01272321382D

 61 66  0  0  0  0  0  0  0  0999 V2000
    1.7951   -6.4424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -5.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -5.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -3.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -4.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    0.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    3.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    6.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    7.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    9.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    9.6904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    9.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    8.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   11.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   10.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    9.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   10.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    8.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    7.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    4.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    4.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    6.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -2.4616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866   -1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -2.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -5.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -7.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -7.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -9.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055   -9.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -9.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -7.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -4.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811   -5.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    3.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    4.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -0.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    6.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    6.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  4  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 16 26  1  0  0  0  0 
 13 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 31  1  0  0  0  0 
 27 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 10 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
  9 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  2  0  0  0  0 
 37 40  1  0  0  0  0 
  4 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 42 47  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 50 12  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 55 57  1  0  0  0  0 
 50 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 52 59  1  0  0  0  0 
 59 60  1  0  0  0  0 
 59 61  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C34H32ClN7O16S3/c1-3-42(17-7-5-4-6-8-17)34-38-32(35)37-33(39-34)36-20-14-18(59(48,49)50)12-16-13-22(61(54,55)56)24(41-40-19-10-9-15(2)11-21(19)60(51,52)53)28(23(16)20)57-31-27(45)25(43)26(44)29(58-31)30(46)47/h4-14,25-27,29,31,43-45H,3H2,1-2H3,(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,36,37,38,39)/b41-40+

> <InChIKey>
OKXQORWXIZTYTR-CDJCAARLSA-N

> <SMILES>
ClC1=NC(=NC(=N1)NC=2C3=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(N=NC5=C(S(=O)(=O)O)C=C(C)C=C5)=C(S(=O)(=O)O)C=C3C=C(C2)S(=O)(=O)O)N(C6=CC=CC=C6)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C34H32ClN7O16S3

> <Major_Isotope_Mass>
925.075618624

> <ALogP>
5.351899999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00684

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-((4-Chloro-6-(ethyl(phenyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((4-methyl-2-sulfophenyl)diazenyl)-2,7-naphthalenedisulfonic acid

> <Precursor_SMILES>
CCN(C1=CC=CC=C1)C1=NC(NC2=CC(=CC3=CC(=C(N=NC4=C(C=C(C)C=C4)S(O)(=O)=O)C(O)=C23)S(O)(=O)=O)S(O)(=O)=O)=NC(Cl)=N1

> <Precursor_InChI>
InChI=1S/C28H24ClN7O10S3/c1-3-36(17-7-5-4-6-8-17)28-32-26(29)31-27(33-28)30-20-14-18(47(38,39)40)12-16-13-22(49(44,45)46)24(25(37)23(16)20)35-34-19-10-9-15(2)11-21(19)48(41,42)43/h4-14,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33)

> <Precursor_InChIKey>
JZDBXCVOHRQNDX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
749.0435

$$$$
BTM00685
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.3100   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -3.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988   -5.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -4.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -7.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339   -7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363   -9.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   -9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -8.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7966   -9.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0972   -7.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2310   -6.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569   -6.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   -5.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443  -11.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9633  -11.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137  -12.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H24N2O9S/c19-8(26-15-12(22)10(20)11(21)13(27-15)14(23)24)4-2-1-3-7-9-6(5-28-7)17-16(25)18-9/h6-7,9-13,15,20-22H,1-5H2,(H,23,24)(H2,17,18,25)

> <InChIKey>
MPWBWPIYTCQUIH-UHFFFAOYSA-N

> <SMILES>
S1C(C2NC(=O)NC2C1)CCCCC(=O)OC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24N2O9S

> <Major_Isotope_Mass>
420.120251348

> <ALogP>
-3.0478999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00685

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

> <Precursor_SMILES>
OC(=O)CCCCC1SCC2NC(=O)NC12

> <Precursor_InChI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)

> <Precursor_InChIKey>
YBJHBAHKTGYVGT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0881

$$$$
BTM00686
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.3100   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -3.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988   -5.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -4.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483   -9.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276   -9.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005  -10.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339   -7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -7.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19N3O4S/c16-9(13-5-10(17)18)4-2-1-3-8-11-7(6-20-8)14-12(19)15-11/h7-8,11H,1-6H2,(H,13,16)(H,17,18)(H2,14,15,19)

> <InChIKey>
CCNCEKNYUXATHY-UHFFFAOYSA-N

> <SMILES>
S1C(C2NC(=O)NC2C1)CCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19N3O4S

> <Major_Isotope_Mass>
301.109627088

> <ALogP>
-2.0823

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00686

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

> <Precursor_SMILES>
OC(=O)CCCCC1SCC2NC(=O)NC12

> <Precursor_InChI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)

> <Precursor_InChIKey>
YBJHBAHKTGYVGT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
244.0881

$$$$
BTM00687
  CDK     01272321382D

 37 38  0  0  0  0  0  0  0  0999 V2000
    8.0751   12.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766   11.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6732   12.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    9.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837    9.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893    7.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3929    6.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908    7.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851    9.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    6.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    7.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    6.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    7.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    9.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    6.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9801    9.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2817    9.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8798    9.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1762    9.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4778    9.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995    7.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    9.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999    9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    9.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5081    7.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8096    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    6.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908    5.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093   11.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082   12.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   12.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O10/c1-2-3-4-9-12-18-15-14-17(16-19(18)25(32)33)11-8-6-5-7-10-13-20(28)36-27-23(31)21(29)22(30)24(37-27)26(34)35/h14-15,17-19,21-24,27,29-31H,2-13,16H2,1H3,(H,32,33)(H,34,35)

> <InChIKey>
NARYIPOBHYPTTK-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1C(C=CC(C1)CCCCCCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O10

> <Major_Isotope_Mass>
528.293447608

> <ALogP>
-4.5032000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00687

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(7-Carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylic acid

> <Precursor_SMILES>
CCCCCCC1C=CC(CCCCCCCC(O)=O)CC1C(O)=O

> <Precursor_InChI>
InChI=1S/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)

> <Precursor_InChIKey>
RYKIXDBAIYMFDV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2613

$$$$
BTM00688
  CDK     01272321382D

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0943    4.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9941    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5922    3.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8885    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8831    5.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1902    3.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    6.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    7.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    8.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   10.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   12.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H44O10/c1-2-3-4-9-12-18-15-14-17(11-8-6-5-7-10-13-20(28)29)16-19(18)26(35)37-27-23(32)21(30)22(31)24(36-27)25(33)34/h14-15,17-19,21-24,27,30-32H,2-13,16H2,1H3,(H,28,29)(H,33,34)

> <InChIKey>
WNRWLDYBKINEPW-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2C(C=CC(C2)CCCCCCCC(=O)O)CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H44O10

> <Major_Isotope_Mass>
528.293447608

> <ALogP>
-4.5032000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00688

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(7-Carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylic acid

> <Precursor_SMILES>
CCCCCCC1C=CC(CCCCCCCC(O)=O)CC1C(O)=O

> <Precursor_InChI>
InChI=1S/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)

> <Precursor_InChIKey>
RYKIXDBAIYMFDV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2613

$$$$
BTM00689
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.7425   -2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436   -1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   -0.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -4.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7421   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6392   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9382   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0425   -2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7435   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7435   -0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454   -1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H39NO5/c1-2-3-4-9-12-19-15-14-18(16-20(19)23(28)29)11-8-6-5-7-10-13-21(25)24-17-22(26)27/h14-15,18-20H,2-13,16-17H2,1H3,(H,24,25)(H,26,27)(H,28,29)

> <InChIKey>
HDAFWCNDMLMEIU-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1C(C=CC(C1)CCCCCCCC(=O)NCC(O)=O)CCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H39NO5

> <Major_Isotope_Mass>
409.282823348

> <ALogP>
-3.537599999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00689

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(7-Carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylic acid

> <Precursor_SMILES>
CCCCCCC1C=CC(CCCCCCCC(O)=O)CC1C(O)=O

> <Precursor_InChI>
InChI=1S/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)

> <Precursor_InChIKey>
RYKIXDBAIYMFDV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2613

$$$$
BTM00690
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.5465   -2.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -4.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4444   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7434   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0425   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0425   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3415   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464    2.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  4 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H39NO5/c1-2-3-4-9-12-19-15-14-18(11-8-6-5-7-10-13-21(25)26)16-20(19)23(29)24-17-22(27)28/h14-15,18-20H,2-13,16-17H2,1H3,(H,24,29)(H,25,26)(H,27,28)

> <InChIKey>
AIWLFYQMKBJKHG-UHFFFAOYSA-N

> <SMILES>
O=C(C1C(C=CC(C1)CCCCCCCC(=O)O)CCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H39NO5

> <Major_Isotope_Mass>
409.28282334799997

> <ALogP>
-3.537599999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00690

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-(7-Carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylic acid

> <Precursor_SMILES>
CCCCCCC1C=CC(CCCCCCCC(O)=O)CC1C(O)=O

> <Precursor_InChI>
InChI=1S/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)

> <Precursor_InChIKey>
RYKIXDBAIYMFDV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.2613

$$$$
BTM00691
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.5903    6.2751    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    6.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    7.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    6.2924    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034    1.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0943    4.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    1.7826    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H12I3NO10/c15-3-1(11(22)23)4(16)6(18)5(17)2(3)13(26)28-14-9(21)7(19)8(20)10(27-14)12(24)25/h7-10,14,19-21H,18H2,(H,22,23)(H,24,25)

> <InChIKey>
VGBIAMXOQIVMTM-UHFFFAOYSA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)O)C(=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H12I3NO10

> <Major_Isotope_Mass>
734.759539584

> <ALogP>
0.6254

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00691

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Amino-2,4,6-triiodoisophthalic acid

> <Precursor_SMILES>
NC1=C(I)C(C(O)=O)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
JEZJSNULLBSYHV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
558.7274

$$$$
BTM00692
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0005   -3.0004    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -3.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -6.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -5.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -5.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -7.5019    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H12I3NO10/c15-3-1(12(22)23)4(16)6(5(17)2(3)13(24)25)18-11-9(21)7(19)8(20)10(28-11)14(26)27/h7-11,18-21H,(H,22,23)(H,24,25)(H,26,27)

> <InChIKey>
WZAURVGYCODVMA-UHFFFAOYSA-N

> <SMILES>
IC1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(I)=C(C(=O)O)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H12I3NO10

> <Major_Isotope_Mass>
734.759539584

> <ALogP>
0.9297

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00692

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Amino-2,4,6-triiodoisophthalic acid

> <Precursor_SMILES>
NC1=C(I)C(C(O)=O)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
JEZJSNULLBSYHV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
558.7274

$$$$
BTM00693
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.6500   -0.3761    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -1.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -0.3755    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    4.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    4.1254    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    2.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H7I3N2O5/c11-5-3(9(18)15-1-2(16)17)6(12)8(14)7(13)4(5)10(19)20/h1,14H2,(H,15,18)(H,16,17)(H,19,20)

> <InChIKey>
QKVRPKLKTPCLAM-UHFFFAOYSA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)O)C(=C1C(=O)NCC(O)=O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H7I3N2O5

> <Major_Isotope_Mass>
615.7489153240001

> <ALogP>
1.5910000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00693

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Amino-2,4,6-triiodoisophthalic acid

> <Precursor_SMILES>
NC1=C(I)C(C(O)=O)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
JEZJSNULLBSYHV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
558.7274

$$$$
BTM00694
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6097   -1.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    3.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    4.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    4.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    6.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c14-4-1-2-6(5(3-4)11(18)19)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13,15-17H,14H2,(H,18,19)(H,20,21)

> <InChIKey>
SCTNIXPWPANLGT-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106000005

> <ALogP>
-1.2451000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00694

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00695
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5903   -0.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    4.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    2.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    0.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c14-4-1-2-6(15)5(3-4)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,15-18H,14H2,(H,19,20)

> <InChIKey>
KRSGTSIBQALYBC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(O)C=CC(=C2)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106000005

> <ALogP>
-1.2451000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00695

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00696
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.8983   -5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -0.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -3.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H15NO9/c15-6-2-1-4(3-5(6)12(19)20)14-11-9(18)7(16)8(17)10(23-11)13(21)22/h1-3,7-11,14-18H,(H,19,20)(H,21,22)

> <InChIKey>
JWCIKZBPGKBTKY-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(O)C=CC(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H15NO9

> <Major_Isotope_Mass>
329.07468106000005

> <ALogP>
-0.9408000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00696

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00697
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.3342   -3.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    1.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H7NO6S/c8-4-1-2-6(14-15(11,12)13)5(3-4)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)

> <InChIKey>
PXGWDTRSOBLZEH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H7NO6S

> <Major_Isotope_Mass>
232.99940794399998

> <ALogP>
0.16429999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00697

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00698
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.6838    2.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    4.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    1.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161   -3.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -3.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.0183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)

> <InChIKey>
HZXFAYOGIGTEDC-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(O)C=CC(=C1)N)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10N2O4

> <Major_Isotope_Mass>
210.0640568

> <ALogP>
-0.2795000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00698

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Aminosalicylic acid

> <Precursor_SMILES>
NC1=CC=C(O)C(=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
153.0425

$$$$
BTM00699
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0014   -6.0008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16ClNO6/c1-5-2-3-6(14)4-7(5)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,1H3,(H,19,20)

> <InChIKey>
NPDVOTWIFDQCFT-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=C(C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16ClNO6

> <Major_Isotope_Mass>
317.066614912

> <ALogP>
0.9909000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00699

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Chloro-2-methylaniline

> <Precursor_SMILES>
CC1=CC=C(Cl)C=C1N

> <Precursor_InChI>
InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

> <Precursor_InChIKey>
WRZOMWDJOLIVQP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
141.0345

$$$$
BTM00700
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.1970   -1.4998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10ClNO/c1-6-3-4-8(10)5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)

> <InChIKey>
AQHVWJACZZWZPW-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(NC(=O)C)=C(C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10ClNO

> <Major_Isotope_Mass>
183.04509162

> <ALogP>
2.4594

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00700

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Chloro-2-methylaniline

> <Precursor_SMILES>
CC1=CC=C(Cl)C=C1N

> <Precursor_InChI>
InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

> <Precursor_InChIKey>
WRZOMWDJOLIVQP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
141.0345

$$$$
BTM00700
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.1970   -1.4998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10ClNO/c1-6-3-4-8(10)5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)

> <InChIKey>
AQHVWJACZZWZPW-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(NC(=O)C)=C(C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10ClNO

> <Major_Isotope_Mass>
183.04509162

> <ALogP>
2.4594

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00700

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Chloro-2-methylaniline

> <Precursor_SMILES>
CC1=CC=C(Cl)C=C1N

> <Precursor_InChI>
InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

> <Precursor_InChIKey>
WRZOMWDJOLIVQP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
141.0345

$$$$
BTM00701
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.6453    3.1978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    2.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    3.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    5.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    8.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    8.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    5.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    3.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    1.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581    3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0596    3.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    5.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582   -1.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601   -1.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14O13S/c15-7-8(16)10(12(20)21)26-14(9(7)17)27-13(22)5-1-4(11(18)19)2-6(3-5)28(23,24)25/h1-3,7-10,14-17H,(H,18,19)(H,20,21)(H,23,24,25)

> <InChIKey>
BXPXTYLNIYNUOT-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14O13S

> <Major_Isotope_Mass>
422.015511508

> <ALogP>
-1.3552000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00701

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Sulfobenzene-1,3-dicarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)

> <Precursor_InChIKey>
CARJPEPCULYFFP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.9834

$$$$
BTM00702
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.5471   -2.6256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244   -2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -4.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -4.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -2.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -1.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H9NO8S/c12-8(13)4-11-9(14)5-1-6(10(15)16)3-7(2-5)20(17,18)19/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)(H,17,18,19)

> <InChIKey>
FEBOGDUHBHAGIQ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H9NO8S

> <Major_Isotope_Mass>
303.004887248

> <ALogP>
-0.3896000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00702

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
5-Sulfobenzene-1,3-dicarboxylic acid

> <Precursor_SMILES>
OC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)

> <Precursor_InChIKey>
CARJPEPCULYFFP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
245.9834

$$$$
BTM00703
  CDK     01272321382D

 33 34  0  0  1  0  0  0  0  0999 V2000
    5.4875    9.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908    7.5954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0856    9.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6888    7.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    6.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2869    7.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5885    6.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    6.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    7.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    5.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    3.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    4.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    6.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    7.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    5.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    6.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    7.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1931    6.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    7.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028    4.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    9.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014    9.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    9.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 22 19  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(17(11-13)31-2)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14-,18?,19?,20?,21?,23?/m0/s1

> <InChIKey>
KMTDSRGINFRYEZ-PICVALPBSA-N

> <SMILES>
O=C(C[C@@H](O)CCCCC)CCC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O10

> <Major_Isotope_Mass>
470.21519728799996

> <ALogP>
-1.9001999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00703

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <Precursor_SMILES>
CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

> <Precursor_InChIKey>
NLDDIKRKFXEWBK-AWEZNQCLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
294.1831

$$$$
BTM00704
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.1306    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    2.6847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4674    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273    2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9255    2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2244    3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9249    5.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3263    5.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    4.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5230    5.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2239    4.9347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1881    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2597    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H26O7S/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(17(11-13)23-2)24-25(20,21)22/h8,10-11,14,18H,3-7,9,12H2,1-2H3,(H,20,21,22)/t14-/m0/s1

> <InChIKey>
PQPWXLBCAAWXDF-AWEZNQCLSA-N

> <SMILES>
O=C(C[C@@H](O)CCCCC)CCC1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H26O7S

> <Major_Isotope_Mass>
374.139924172

> <ALogP>
-0.4908000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00704

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <Precursor_SMILES>
CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

> <Precursor_InChIKey>
NLDDIKRKFXEWBK-AWEZNQCLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
294.1831

$$$$
BTM00705
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -2.2384    7.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    5.7946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8365    7.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4346    5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7336    5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0327    5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3317    5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    5.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    5.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    5.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    9.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    8.0446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6128    8.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6486    6.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 13 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H26O7S/c1-3-4-5-6-15(24-25(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)/t15-/m0/s1

> <InChIKey>
YFQCVAOAWNMMIL-HNNXBMFYSA-N

> <SMILES>
O=C(C[C@@H](OS(O)(=O)=O)CCCCC)CCC1=CC(OC)=C(O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H26O7S

> <Major_Isotope_Mass>
374.139924172

> <ALogP>
-0.14680000000000112

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00705

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <Precursor_SMILES>
CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

> <Precursor_InChIKey>
NLDDIKRKFXEWBK-AWEZNQCLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
294.1831

$$$$
BTM00706
  CDK     01272321382D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242    0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4223    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4167    3.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8234    1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157   -1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8343   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8447   -2.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1315   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   -1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 15  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H26O8/c1-8-6-11-7-9(2)14(21)13(11)10(3)12(8)4-5-27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6,9,15-18,20,22-24H,4-5,7H2,1-3H3,(H,25,26)/t9-,15?,16?,17?,18?,20?/m1/s1

> <InChIKey>
WYYNBVSGNUKDAC-GYHZSCQVSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@H]1C)CCOC3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H26O8

> <Major_Isotope_Mass>
394.16276779199995

> <ALogP>
0.9990000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00706

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-(2-Hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <Precursor_SMILES>
[H][C@@]1(C)CC2=C(C1=O)C(C)=C(CCO)C(C)=C2

> <Precursor_InChI>
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1

> <Precursor_InChIKey>
SJNCSXMTBXDZQA-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1306

$$$$
BTM00707
  CDK     01272321382D

 20 21  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062    0.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4705   -0.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O5S/c1-8-6-11-7-9(2)14(15)13(11)10(3)12(8)4-5-19-20(16,17)18/h6,9H,4-5,7H2,1-3H3,(H,16,17,18)/t9-/m1/s1

> <InChIKey>
BWSPXHWPYJZUGW-SECBINFHSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@H]1C)CCOS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O5S

> <Major_Isotope_Mass>
298.087494676

> <ALogP>
2.5948999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00707

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-(2-Hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <Precursor_SMILES>
[H][C@@]1(C)CC2=C(C1=O)C(C)=C(CCO)C(C)=C2

> <Precursor_InChI>
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1

> <Precursor_InChIKey>
SJNCSXMTBXDZQA-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.1306

$$$$
BTM00708
  CDK     01272321382D

 30 32  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7146   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7242    0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4223    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4167    3.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8234    1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157   -1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8343   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8447   -2.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1315   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   -1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  1  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H28O9/c1-9-6-11-7-21(3,8-22)18(26)13(11)10(2)12(9)4-5-29-20-16(25)14(23)15(24)17(30-20)19(27)28/h6,14-17,20,22-25H,4-5,7-8H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,20?,21-/m0/s1

> <InChIKey>
DTPWYUAUCFZJHT-UMMUYCPWSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@]1(CO)C)CCOC3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H28O9

> <Major_Isotope_Mass>
424.173332476

> <ALogP>
0.6627000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00708

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <Precursor_SMILES>
CC1=CC2=C(C(=O)[C@](C)(CO)C2)C(C)=C1CCO

> <Precursor_InChI>
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

> <Precursor_InChIKey>
BDZJLPDYMKPKGC-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1412

$$$$
BTM00709
  CDK     01272321382D

 30 32  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7146   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499   -6.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -5.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -5.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -3.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925    0.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8015   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2313   -1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5835   -4.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  1  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H28O9/c1-9-6-11-7-21(3,18(26)13(11)10(2)12(9)4-5-22)8-29-20-16(25)14(23)15(24)17(30-20)19(27)28/h6,14-17,20,22-25H,4-5,7-8H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,20?,21-/m0/s1

> <InChIKey>
QSHDVHAOMMBPQB-UMMUYCPWSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@]1(COC3OC(C(O)=O)C(C(C3O)O)O)C)CCO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H28O9

> <Major_Isotope_Mass>
424.173332476

> <ALogP>
0.6627000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00709

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <Precursor_SMILES>
CC1=CC2=C(C(=O)[C@](C)(CO)C2)C(C)=C1CCO

> <Precursor_InChI>
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

> <Precursor_InChIKey>
BDZJLPDYMKPKGC-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1412

$$$$
BTM00710
  CDK     01272321382D

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7146   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5062    0.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4705   -0.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  1  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O6S/c1-9-6-11-7-15(3,8-16)14(17)13(11)10(2)12(9)4-5-21-22(18,19)20/h6,16H,4-5,7-8H2,1-3H3,(H,18,19,20)/t15-/m0/s1

> <InChIKey>
UCAVDCHVSSRWHE-HNNXBMFYSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@]1(CO)C)CCOS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O6S

> <Major_Isotope_Mass>
328.09805936

> <ALogP>
2.2585999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00710

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <Precursor_SMILES>
CC1=CC2=C(C(=O)[C@](C)(CO)C2)C(C)=C1CCO

> <Precursor_InChI>
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

> <Precursor_InChIKey>
BDZJLPDYMKPKGC-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1412

$$$$
BTM00711
  CDK     01272321382D

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7146   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -1.5444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -2.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -2.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 11 12  1  6  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  1  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H20O6S/c1-9-6-11-7-15(3,8-21-22(18,19)20)14(17)13(11)10(2)12(9)4-5-16/h6,16H,4-5,7-8H2,1-3H3,(H,18,19,20)/t15-/m0/s1

> <InChIKey>
IJRDUZFPPHSSPA-HNNXBMFYSA-N

> <SMILES>
O=C1C2=C(C(=C(C)C=C2C[C@]1(COS(O)(=O)=O)C)CCO)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H20O6S

> <Major_Isotope_Mass>
328.09805936

> <ALogP>
2.2585999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00711

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-(2-Hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <Precursor_SMILES>
CC1=CC2=C(C(=O)[C@](C)(CO)C2)C(C)=C1CCO

> <Precursor_InChI>
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

> <Precursor_InChIKey>
BDZJLPDYMKPKGC-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.1412

$$$$
BTM00712
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -7.7963   -2.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -2.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -2.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  3 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17N3O8/c1-14-4(3-5(16)15(2)12(14)22)13-10-8(19)6(17)7(18)9(23-10)11(20)21/h3,6-10,13,17-19H,1-2H3,(H,20,21)

> <InChIKey>
ZDPPRUQAKAKXLL-UHFFFAOYSA-N

> <SMILES>
O=C1N(C(NC2OC(C(O)C(O)C2O)C(O)=O)=CC(N1C)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17N3O8

> <Major_Isotope_Mass>
331.10156450400007

> <ALogP>
-1.379499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00712

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-1,3-dimethyluracil

> <Precursor_SMILES>
CN1C(N)=CC(=O)N(C)C1=O

> <Precursor_InChI>
InChI=1S/C6H9N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,7H2,1-2H3

> <Precursor_InChIKey>
VFGRNTYELNYSKJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
155.0694

$$$$
BTM00713
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  2  0  0  0  0 
 17  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO10S/c17-7-2-1-6-3-8(28(23,24)25)5-10(9(6)4-7)26-16-13(20)11(18)12(19)14(27-16)15(21)22/h1-5,11-14,16,18-20H,17H2,(H,21,22)(H,23,24,25)

> <InChIKey>
AOOWTKASANPVAX-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C3=CC(N)=CC=C3C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO10S

> <Major_Isotope_Mass>
415.057316744

> <ALogP>
-0.4333999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00713

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-4-hydroxynaphthalene-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC2=C(C=C1)C=C(C=C2O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)

> <Precursor_InChIKey>
HBZVNWNSRNTWPS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.0252

$$$$
BTM00714
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0963   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0957    1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968   -3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5 16  2  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO10S/c18-10-5-8(28(24,25)26)3-6-1-2-7(4-9(6)10)17-15-13(21)11(19)12(20)14(27-15)16(22)23/h1-5,11-15,17-21H,(H,22,23)(H,24,25,26)

> <InChIKey>
YCWACXWEAUIKJW-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(O)C2=CC(NC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO10S

> <Major_Isotope_Mass>
415.057316744

> <ALogP>
-0.12909999999999955

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00714

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-4-hydroxynaphthalene-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC2=C(C=C1)C=C(C=C2O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)

> <Precursor_InChIKey>
HBZVNWNSRNTWPS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.0252

$$$$
BTM00715
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.6115    2.5157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    3.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    3.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    2.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  CHG  1  13   1
M  CHG  1  15  -1
M  END
> <InChI>
InChI=1S/C12H14N2O12S/c13-4-1-3(14(20)21)2-5(27(22,23)24)9(4)25-12-8(17)6(15)7(16)10(26-12)11(18)19/h1-2,6-8,10,12,15-17H,13H2,(H,18,19)(H,22,23,24)

> <InChIKey>
KYBPMIFXDMAKOC-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(N)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O12S

> <Major_Isotope_Mass>
410.02674488799994

> <ALogP>
-0.8327999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00715

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-4-nitro-1-phenol-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC(=C1O)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
DQIVFTJHYKDOMZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00716
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.0014   -6.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -6.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -7.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -7.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  CHG  1  13   1
M  CHG  1  15  -1
M  END
> <InChI>
InChI=1S/C12H14N2O12S/c15-6-4(1-3(14(21)22)2-5(6)27(23,24)25)13-11-9(18)7(16)8(17)10(26-11)12(19)20/h1-2,7-11,13,15-18H,(H,19,20)(H,23,24,25)

> <InChIKey>
OVNXCICZUUICLI-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(O)C(NC2OC(C(O)C(O)C2O)C(O)=O)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H14N2O12S

> <Major_Isotope_Mass>
410.02674488799994

> <ALogP>
-0.5284999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00716

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-4-nitro-1-phenol-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC(=C1O)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
DQIVFTJHYKDOMZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00717
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.1078    2.1399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    0.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    3.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    2.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880    1.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    3.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -3.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -2.3608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  7  1  0  0  0  0 
M  CHG  1  13   1
M  CHG  1  15  -1
M  END
> <InChI>
InChI=1S/C6H6N2O9S2/c7-4-1-3(8(9)10)2-5(18(11,12)13)6(4)17-19(14,15)16/h1-2H,7H2,(H,11,12,13)(H,14,15,16)

> <InChIKey>
DTPLXEOZZLMJEY-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(OS(O)(=O)=O)C(N)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H6N2O9S2

> <Major_Isotope_Mass>
313.951471772

> <ALogP>
0.5766000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00717

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-4-nitro-1-phenol-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC(=C1O)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
DQIVFTJHYKDOMZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00718
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.8978   -2.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -3.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  CHG  1  13   1
M  CHG  1  15  -1
M  END
> <InChI>
InChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(10(13)14)3-7(8(6)12)18(15,16)17/h2-3,12H,1H3,(H,9,11)(H,15,16,17)

> <InChIKey>
LKZFPGLRJRVWHA-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(O)C(NC(=O)C)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O7S

> <Major_Isotope_Mass>
276.00522159599996

> <ALogP>
0.9399999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00718

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-4-nitro-1-phenol-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC(=C1O)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
DQIVFTJHYKDOMZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00718
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.8978   -2.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -3.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  CHG  1  13   1
M  CHG  1  15  -1
M  END
> <InChI>
InChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(10(13)14)3-7(8(6)12)18(15,16)17/h2-3,12H,1H3,(H,9,11)(H,15,16,17)

> <InChIKey>
LKZFPGLRJRVWHA-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(O)C(NC(=O)C)=CC(=C1)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8N2O7S

> <Major_Isotope_Mass>
276.00522159599996

> <ALogP>
0.9399999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00718

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Amino-4-nitro-1-phenol-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC(=CC(=C1O)S(O)(=O)=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)

> <Precursor_InChIKey>
DQIVFTJHYKDOMZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.9946

$$$$
BTM00719
  CDK     01272321382D

 26 28  0  0  1  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -5.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -6.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -8.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061   -6.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -3.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -9.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -7.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 15  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H20N2O9S/c1-14(2)8(16-9(20)3(15)10(16)26-14)12(23)25-13-6(19)4(17)5(18)7(24-13)11(21)22/h3-8,10,13,17-19H,15H2,1-2H3,(H,21,22)/t3-,4?,5?,6?,7?,8+,10-,13?/m1/s1

> <InChIKey>
UVPKFBKWGWLFJI-CIRIELLHSA-N

> <SMILES>
S1C([C@H](C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)N3[C@H]1[C@H](N)C3=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H20N2O9S

> <Major_Isotope_Mass>
392.08895122

> <ALogP>
-2.4239999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00719

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Aminopenicillanic acid

> <Precursor_SMILES>
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

> <Precursor_InChIKey>
NGHVIOIJCVXTGV-ALEPSDHESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0568

$$$$
BTM00720
  CDK     01272321382D

 18 19  0  0  1  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -5.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -4.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -3.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  4  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  7  6  1  1  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N3O4S/c1-10(2)6(7(16)12-3-4(14)15)13-8(17)5(11)9(13)18-10/h5-6,9H,3,11H2,1-2H3,(H,12,16)(H,14,15)/t5-,6+,9-/m1/s1

> <InChIKey>
IGYBZUGKCROHBM-QIOHGKGESA-N

> <SMILES>
S1C([C@H](C(=O)NCC(O)=O)N2[C@H]1[C@H](N)C2=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N3O4S

> <Major_Isotope_Mass>
273.07832695999997

> <ALogP>
-1.4584000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00720

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Aminopenicillanic acid

> <Precursor_SMILES>
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O

> <Precursor_InChI>
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

> <Precursor_InChIKey>
NGHVIOIJCVXTGV-ALEPSDHESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.0568

$$$$
BTM00721
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.8904    4.5906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    2.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    2.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    4.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -2.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12ClNO8/c13-5-2-1-4(3-14-5)11(20)22-12-8(17)6(15)7(16)9(21-12)10(18)19/h1-3,6-9,12,15-17H,(H,18,19)

> <InChIKey>
QFWGJKJMZDTUGH-UHFFFAOYSA-N

> <SMILES>
ClC1=NC=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12ClNO8

> <Major_Isotope_Mass>
333.025144024

> <ALogP>
-0.9877999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00721

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Chloronicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(Cl)N=C1

> <Precursor_InChI>
InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

> <Precursor_InChIKey>
UAWMVMPAYRWUFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.9930

$$$$
BTM00722
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.6245   -4.6889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -2.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -4.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -5.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -6.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -5.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -3.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  CHG  1   3   1
M  END
> <InChI>
InChI=1S/C12H12ClNO8/c13-5-2-1-4(11(18)19)3-14(5)10-8(17)6(15)7(16)9(22-10)12(20)21/h1-3,6-10,15-17H,(H-,18,19,20,21)/p+1

> <InChIKey>
HNKYQTPFDWHDOE-UHFFFAOYSA-O

> <SMILES>
ClC1=[N+](C=C(C(=O)O)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13ClNO8

> <Major_Isotope_Mass>
334.032969056

> <ALogP>
-2.9731000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00722

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Chloronicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(Cl)N=C1

> <Precursor_InChI>
InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

> <Precursor_InChIKey>
UAWMVMPAYRWUFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.9930

$$$$
BTM00723
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.7951    3.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H7ClN2O3/c9-6-2-1-5(3-10-6)8(14)11-4-7(12)13/h1-3H,4H2,(H,11,14)(H,12,13)

> <InChIKey>
VGSLNHSCEKVAIM-UHFFFAOYSA-N

> <SMILES>
ClC1=NC=C(C(=O)NCC(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7ClN2O3

> <Major_Isotope_Mass>
214.014519764

> <ALogP>
-0.022200000000000164

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00723

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Chloronicotinic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(Cl)N=C1

> <Precursor_InChI>
InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

> <Precursor_InChIKey>
UAWMVMPAYRWUFX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.9930

$$$$
BTM00724
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977   -1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15N5O6/c1-2-12-9(11)15-10(13-2)14-7-5(18)3(16)4(17)6(21-7)8(19)20/h3-7,16-18H,1H3,(H,19,20)(H3,11,12,13,14,15)

> <InChIKey>
SUNYDJBNGAGHIX-UHFFFAOYSA-N

> <SMILES>
N1=C(N=C(C)N=C1N)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15N5O6

> <Major_Isotope_Mass>
301.10223320000006

> <ALogP>
-2.0187

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00724

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Methyl-1,3,5-triazine-2,4-diamine

> <Precursor_SMILES>
CC1=NC(N)=NC(N)=N1

> <Precursor_InChI>
InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)

> <Precursor_InChIKey>
NJYZCEFQAIUHSD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
125.0701

$$$$
BTM00725
  CDK     01272321382D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.6098   -3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -3.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157   -4.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989   -2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5988   -2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -1.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8000    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3878    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3361    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5635    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9239    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1513    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5117    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7391    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2407    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8780    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7396   -1.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6537    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    3.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666    3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    5.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1553    3.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 10  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H46O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(29)38-16-17(24-21(32)22(33)27(37)40-24)39-28-23(34)19(30)20(31)25(41-28)26(35)36/h17,19-20,23-25,28,30-31,33-34,37H,2-16H2,1H3,(H,35,36)

> <InChIKey>
OEQFPRBOMVEZJK-UHFFFAOYSA-N

> <SMILES>
O=C1C(O)=C(O)OC1C(OC2OC(C(O)=O)C(C(C2O)O)O)COC(=O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H46O13

> <Major_Isotope_Mass>
590.293841532

> <ALogP>
-6.670100000000001

> <Lipinski_Violations>
4

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00725

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-O-Hexadecanoylhex-1-enofuranos-3-ulose

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(O)=C(O)C1=O

> <Precursor_InChI>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3

> <Precursor_InChIKey>
NULLRXHRYOXSEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
414.2617

$$$$
BTM00726
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
  -13.3055   13.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8642   11.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7642   10.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2639   10.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9042    9.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3917    7.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4742    9.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4442   11.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2168   11.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3498   13.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8563   11.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289   12.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685   11.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354   10.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   12.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   12.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   12.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   12.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   13.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   12.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   13.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707   12.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   13.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   12.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   13.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8464   13.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0738   14.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620   13.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1224   14.3126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1847   15.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2640   15.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  2  0  0  0  0 
 31 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H38O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)30-16-17(32-33(27,28)29)21-19(24)20(25)22(26)31-21/h17,21,25-26H,2-16H2,1H3,(H,27,28,29)

> <InChIKey>
RBQIDCQOUSMJDT-UHFFFAOYSA-N

> <SMILES>
O=C1C(O)=C(O)OC1C(OS(O)(=O)=O)COC(=O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H38O10S

> <Major_Isotope_Mass>
494.218568416

> <ALogP>
-5.074200000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00726

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-O-Hexadecanoylhex-1-enofuranos-3-ulose

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(O)=C(O)C1=O

> <Precursor_InChI>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3

> <Precursor_InChIKey>
NULLRXHRYOXSEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
414.2617

$$$$
BTM00727
  CDK     01272321382D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.5987    1.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    1.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975   -0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17N5O6/c16-14-17-11(6-4-2-1-3-5-6)18-15(20-14)19-12-9(23)7(21)8(22)10(26-12)13(24)25/h1-5,7-10,12,21-23H,(H,24,25)(H3,16,17,18,19,20)

> <InChIKey>
VPLMWJJHUIPPET-UHFFFAOYSA-N

> <SMILES>
N1=C(N=C(C2=CC=CC=C2)N=C1N)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17N5O6

> <Major_Isotope_Mass>
363.11788326399994

> <ALogP>
-0.12209999999999938

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00727

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-Phenyl-1,3,5-triazine-2,4-diamine

> <Precursor_SMILES>
NC1=NC(=NC(N)=N1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)

> <Precursor_InChIKey>
GZVHEAJQGPRDLQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.0857

$$$$
BTM00728
  CDK     01272321382D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291    2.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    5.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    8.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    9.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   11.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225   12.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2579   11.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3259   12.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6414   10.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0878    9.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9302    7.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481   13.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189   14.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   13.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 26 19  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H27N3O11S/c1-22(2)15(20(33)34)25-17(30)10(18(25)37-22)24-16(29)9(23)7-3-5-8(6-4-7)35-21-13(28)11(26)12(27)14(36-21)19(31)32/h3-6,9-15,18,21,26-28H,23H2,1-2H3,(H,24,29)(H,31,32)(H,33,34)

> <InChIKey>
COKPHHPOOMWYSM-UHFFFAOYSA-N

> <SMILES>
S1C(C(C(=O)O)N2C1C(NC(=O)C(N)C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C2=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H27N3O11S

> <Major_Isotope_Mass>
541.136629684

> <ALogP>
-1.6816999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00728

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-[2-Amino(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <Precursor_SMILES>
CC1(C)SC2C(NC(=O)C(N)C3=CC=C(O)C=C3)C(=O)N2C1C(O)=O

> <Precursor_InChI>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)

> <Precursor_InChIKey>
LSQZJLSUYDQPKJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
365.1045

$$$$
BTM00729
  CDK     01272321382D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291    2.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    5.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    8.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -5.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -6.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -8.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061   -6.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -3.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -9.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -7.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 26  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H27N3O11S/c1-22(2)15(20(34)36-21-13(29)11(27)12(28)14(35-21)19(32)33)25-17(31)10(18(25)37-22)24-16(30)9(23)7-3-5-8(26)6-4-7/h3-6,9-15,18,21,26-29H,23H2,1-2H3,(H,24,30)(H,32,33)

> <InChIKey>
YOGOPNKTOJEBRF-UHFFFAOYSA-N

> <SMILES>
S1C(C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)N3C1C(NC(=O)C(N)C4=CC=C(O)C=C4)C3=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H27N3O11S

> <Major_Isotope_Mass>
541.136629684

> <ALogP>
-1.6816999999999995

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00729

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-[2-Amino(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <Precursor_SMILES>
CC1(C)SC2C(NC(=O)C(N)C3=CC=C(O)C=C3)C(=O)N2C1C(O)=O

> <Precursor_InChI>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)

> <Precursor_InChIKey>
LSQZJLSUYDQPKJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
365.1045

$$$$
BTM00730
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291    2.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    5.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    8.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   11.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    9.5696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875   10.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    8.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
  7 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19N3O8S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)28-16)18-12(20)9(17)7-3-5-8(6-4-7)27-29(24,25)26/h3-6,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)(H,24,25,26)

> <InChIKey>
MYEJSZUPIFYCGZ-UHFFFAOYSA-N

> <SMILES>
S1C(C(C(=O)O)N2C1C(NC(=O)C(N)C3=CC=C(OS(O)(=O)=O)C=C3)C2=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19N3O8S2

> <Major_Isotope_Mass>
445.06135656800006

> <ALogP>
-0.2723000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00730

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
6-[2-Amino(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <Precursor_SMILES>
CC1(C)SC2C(NC(=O)C(N)C3=CC=C(O)C=C3)C(=O)N2C1C(O)=O

> <Precursor_InChI>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)

> <Precursor_InChIKey>
LSQZJLSUYDQPKJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
365.1045

$$$$
BTM00731
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.9200    1.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291    2.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    5.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    8.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -5.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -4.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -3.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 14 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 23  1  0  0  0  0 
  2 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22N4O6S/c1-18(2)13(15(27)20-7-10(24)25)22-16(28)12(17(22)29-18)21-14(26)11(19)8-3-5-9(23)6-4-8/h3-6,11-13,17,23H,7,19H2,1-2H3,(H,20,27)(H,21,26)(H,24,25)

> <InChIKey>
BHUSQLMHDUTXSB-UHFFFAOYSA-N

> <SMILES>
S1C(C(C(=O)NCC(O)=O)N2C1C(NC(=O)C(N)C3=CC=C(O)C=C3)C2=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22N4O6S

> <Major_Isotope_Mass>
422.126005424

> <ALogP>
-0.7160999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00731

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
6-[2-Amino(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <Precursor_SMILES>
CC1(C)SC2C(NC(=O)C(N)C3=CC=C(O)C=C3)C(=O)N2C1C(O)=O

> <Precursor_InChI>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)

> <Precursor_InChIKey>
LSQZJLSUYDQPKJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
365.1045

$$$$
BTM00732
  CDK     01272321382D

 63 66  0  0  0  0  0  0  0  0999 V2000
   -1.7712   -4.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -4.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -5.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -6.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -7.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -5.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -6.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -4.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4475   -2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7469   -3.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9593   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4365    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9239   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -5.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    2.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    4.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    5.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    7.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -7.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -7.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807    2.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478    5.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    4.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 35 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 15 46  1  0  0  0  0 
 15 47  1  0  0  0  0 
  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 46  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 60 62  1  0  0  0  0 
 55 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)34(50)20(4)27(45)18(2)16-42(9,63-40-31(49)29(47)30(48)33(61-40)37(52)53)36(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(54)59-25)60-26-17-41(8,56-13)35(51)23(7)58-26/h18-26,28-36,39-40,46-51,55H,14-17H2,1-13H3,(H,52,53)

> <InChIKey>
YZSLRPKSDBTPPP-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)(C(O)C(C(=O)C(C)CC(C(C(C(C1C)OC2OC(C(O)C(C2)(OC)C)C)C)OC3OC(CC(C3O)N(C)C)C)(OC4OC(C(O)=O)C(C(C4O)O)O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H75NO19

> <Major_Isotope_Mass>
909.49332918

> <ALogP>
-4.10680000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00732

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00733
  CDK     01272321382D

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.3584   -4.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -4.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -5.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -6.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -7.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -6.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -3.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -4.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1912   -2.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   -2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882   -3.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0545   -7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   12.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   10.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   10.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8417    8.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    7.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    7.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   10.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   11.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   10.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   12.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
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 39 40  1  0  0  0  0 
 35 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 15 46  1  0  0  0  0 
 15 47  1  0  0  0  0 
  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
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 53 55  1  0  0  0  0 
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 60 61  1  0  0  0  0 
 60 62  1  0  0  0  0 
 55 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)34(49)20(4)27(45)18(2)16-41(8,54)36(21(5)31(22(6)38(53)59-25)60-26-17-42(9,56-13)35(50)23(7)58-26)63-40-32(24(44(11)12)15-19(3)57-40)61-39-30(48)28(46)29(47)33(62-39)37(51)52/h18-26,28-36,39-40,46-50,54-55H,14-17H2,1-13H3,(H,51,52)

> <InChIKey>
MMJIWSYNKRXXNY-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)(C(O)C(C(=O)C(C)CC(C(C(C(C1C)OC2OC(C(O)C(C2)(OC)C)C)C)OC3OC(CC(C3OC4OC(C(O)=O)C(C(C4O)O)O)N(C)C)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H75NO19

> <Major_Isotope_Mass>
909.49332918

> <ALogP>
-4.10680000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00733

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00734
  CDK     01272321382D

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  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
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 60 62  1  0  0  0  0 
 55 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)34(50)20(4)27(45)18(2)16-41(8,54)35(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(53)59-25)60-26-17-42(9,56-13)36(23(7)58-26)63-40-31(49)29(47)30(48)33(61-40)37(51)52/h18-26,28-36,39-40,46-50,54-55H,14-17H2,1-13H3,(H,51,52)

> <InChIKey>
RIFUUTCOIYEIKP-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)(C(O)C(C(=O)C(C)CC(C(C(C(C1C)OC2OC(C(OC3OC(C(O)=O)C(C(C3O)O)O)C(C2)(OC)C)C)C)OC4OC(CC(C4O)N(C)C)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H75NO19

> <Major_Isotope_Mass>
909.49332918

> <ALogP>
-4.10680000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00734

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00735
  CDK     01272321382D

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.0493    9.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   11.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   12.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   12.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   13.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   12.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   14.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   16.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   14.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   16.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   17.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   16.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   17.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324   14.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   15.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867   13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3134    8.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    7.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    5.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5665    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954   11.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7867   13.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0491    9.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0409   12.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029    8.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9404   15.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   13.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   14.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   11.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   11.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   13.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   13.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   12.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4811   14.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4759   17.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9990   17.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   18.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   16.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   16.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
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  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 21 22  1  0  0  0  0 
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 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
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 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
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 60 61  1  0  0  0  0 
 60 62  1  0  0  0  0 
 55 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)36(63-40-31(49)29(47)30(48)33(61-40)37(51)52)20(4)27(45)18(2)16-41(8,54)35(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(53)59-25)60-26-17-42(9,56-13)34(50)23(7)58-26/h18-26,28-36,39-40,46-50,54-55H,14-17H2,1-13H3,(H,51,52)

> <InChIKey>
DJXBEIKZUXIDOT-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)(C(OC2OC(C(O)=O)C(C(C2O)O)O)C(C(=O)C(C)CC(C(C(C(C1C)OC3OC(C(O)C(C3)(OC)C)C)C)OC4OC(CC(C4O)N(C)C)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H75NO19

> <Major_Isotope_Mass>
909.49332918

> <ALogP>
-4.10680000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00735

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00736
  CDK     01272321382D

 63 66  0  0  0  0  0  0  0  0999 V2000
   -7.6647    9.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562   11.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 35 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 15 46  1  0  0  0  0 
 15 47  1  0  0  0  0 
  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57  6  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 60 62  1  0  0  0  0 
 55 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,63-40-31(49)29(47)30(48)33(61-40)37(52)53)34(50)20(4)27(45)18(2)16-41(8,55)36(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(54)59-25)60-26-17-42(9,56-13)35(51)23(7)58-26/h18-26,28-36,39-40,46-51,55H,14-17H2,1-13H3,(H,52,53)

> <InChIKey>
DZBNWQKXZMFVQZ-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(OC2OC(C(O)=O)C(C(C2O)O)O)(C(O)C(C(=O)C(C)CC(C(C(C(C1C)OC3OC(C(O)C(C3)(OC)C)C)C)OC4OC(CC(C4O)N(C)C)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H75NO19

> <Major_Isotope_Mass>
909.49332918

> <ALogP>
-4.10680000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00736

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00737
  CDK     01272321382D

 63 66  0  0  0  0  0  0  0  0999 V2000
   -6.4966    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    5.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9714    7.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940   10.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   10.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    8.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    5.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    2.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977   -0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    3.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    5.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    6.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    7.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    8.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    6.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    9.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944    5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0931    6.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   12.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   11.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   10.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   11.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    9.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    9.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   10.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292   10.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   11.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   13.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   12.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   13.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 35 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 15 46  1  0  0  0  0 
 15 47  1  0  0  0  0 
  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 60 62  1  0  0  0  0 
 55 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 57 42  1  0  0  0  0 
M  CHG  1  42   1
M  END
> <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,56)34(50)20(4)27(45)18(2)16-41(8,55)36(21(5)32(22(6)39(54)60-25)61-26-17-42(9,57-13)35(51)23(7)59-26)63-40-28(46)24(15-19(3)58-40)44(11,12)37-31(49)29(47)30(48)33(62-37)38(52)53/h18-26,28-37,40,46-51,55-56H,14-17H2,1-13H3/p+1

> <InChIKey>
VRRKNVITJVFNJI-UHFFFAOYSA-O

> <SMILES>
O=C1OC(C(O)(C(O)C(C(=O)C(C)CC(C(C(C(C1C)OC2OC(C(O)C(C2)(OC)C)C)C)OC3OC(CC(C3O)[N+](C)(C)C4OC(C(O)=O)C(C(C4O)O)O)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C43H76NO19

> <Major_Isotope_Mass>
910.501154212

> <ALogP>
-5.870100000000011

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00737

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00738
  CDK     01272321382D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -2.1867   -3.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -5.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -6.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -5.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111   -3.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -2.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6045    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    3.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    3.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    5.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    6.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    6.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    7.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    8.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    8.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -6.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -7.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    8.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    7.9311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    7.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    9.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 35 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 15 46  1  0  0  0  0 
 15 47  1  0  0  0  0 
  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  2  0  0  0  0 
 53 41  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C37H67NO16S/c1-14-25-37(10,44)30(40)20(4)27(39)18(2)16-35(8,43)32(53-34-29(54-55(45,46)47)24(38(11)12)15-19(3)49-34)21(5)28(22(6)33(42)51-25)52-26-17-36(9,48-13)31(41)23(7)50-26/h18-26,28-32,34,40-41,43-44H,14-17H2,1-13H3,(H,45,46,47)

> <InChIKey>
BABUHGWRPRYVEQ-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)(C(O)C(C(=O)C(C)CC(C(C(C(C1C)OC2OC(C(O)C(C2)(OC)C)C)C)OC3OC(CC(C3OS(O)(=O)=O)N(C)C)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C37H67NO16S

> <Major_Isotope_Mass>
813.418056064

> <ALogP>
-2.510900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00738

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00739
  CDK     01272321382D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -6.4966    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    5.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9714    7.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940   10.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   10.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    8.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    5.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    2.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977   -0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    3.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    5.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    6.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    7.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    8.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    8.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    6.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    9.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944    5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0931    6.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3958   -0.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0966    0.0017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0606    1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1323    1.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 35 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 15 46  1  0  0  0  0 
 15 47  1  0  0  0  0 
  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  2  0  0  0  0 
 53 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C37H67NO16S/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-35(8,43)31(53-34-28(40)24(38(11)12)15-19(3)49-34)21(5)29(22(6)33(42)51-25)52-26-17-36(9,48-13)32(23(7)50-26)54-55(45,46)47/h18-26,28-32,34,40-41,43-44H,14-17H2,1-13H3,(H,45,46,47)

> <InChIKey>
SVLDBQLBLRFCFQ-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)(C(O)C(C(=O)C(C)CC(C(C(C(C1C)OC2OC(C(OS(O)(=O)=O)C(C2)(OC)C)C)C)OC3OC(CC(C3O)N(C)C)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C37H67NO16S

> <Major_Isotope_Mass>
813.418056064

> <ALogP>
-2.510900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00739

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00740
  CDK     01272321382D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -6.4966    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    5.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9714    7.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940   10.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   10.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    8.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    5.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    2.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977   -0.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    3.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    5.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    6.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    7.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    8.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    8.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    6.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    9.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944    5.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0931    6.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   12.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949   10.9825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    9.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   11.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 35 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 15 46  1  0  0  0  0 
 15 47  1  0  0  0  0 
  9 48  1  0  0  0  0 
  5 49  1  0  0  0  0 
  4 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  2  0  0  0  0 
 53  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C37H67NO16S/c1-14-25-37(10,44)32(54-55(45,46)47)20(4)27(39)18(2)16-35(8,43)31(53-34-28(40)24(38(11)12)15-19(3)49-34)21(5)29(22(6)33(42)51-25)52-26-17-36(9,48-13)30(41)23(7)50-26/h18-26,28-32,34,40-41,43-44H,14-17H2,1-13H3,(H,45,46,47)

> <InChIKey>
MFPUPWKSFRCNAZ-UHFFFAOYSA-N

> <SMILES>
O=C1OC(C(O)(C(OS(O)(=O)=O)C(C(=O)C(C)CC(C(C(C(C1C)OC2OC(C(O)C(C2)(OC)C)C)C)OC3OC(CC(C3O)N(C)C)C)(O)C)C)C)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C37H67NO16S

> <Major_Isotope_Mass>
813.418056064

> <ALogP>
-2.510900000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00740

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name)

> <Precursor_SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <Precursor_InChIKey>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
733.4612

$$$$
BTM00741
  CDK     01272321382D

 42 42  0  0  1  0  0  0  0  0999 V2000
    4.9696    6.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696    6.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    5.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7241    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    2.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    3.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    8.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    8.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    9.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    9.9708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   10.9292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    9.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    8.9299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    7.9714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   11.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   11.6769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   12.6354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   10.6343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    9.6759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   12.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   12.9665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   13.9250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   12.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152   11.1419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810   12.9516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   13.9216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781   -0.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7283    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    2.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785    4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685    4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2285    2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150    0.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36  4  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C20H26F13NO7S/c1-34(2,3)6-8(40-14-11(37)9(35)10(36)12(41-14)13(38)39)7-42-5-4-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h8-12,14,35-37H,4-7H2,1-3H3/p+1/t8-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
ICSZZCJBWSPNRM-WNVRAWIISA-O

> <SMILES>
S(C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C[N+](C)(C)C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H27F13NO7S

> <Major_Isotope_Mass>
672.130065064

> <ALogP>
0.6011000000000009

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00741

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6:2 Fluorotelomer thia hydroxy propyl trimethyl ammonium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1/t8-/m0/s1

> <Precursor_InChIKey>
CNMMRRVECJZEIU-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
496.0979

$$$$
BTM00742
  CDK     01272321382D

 34 33  0  0  1  0  0  0  0  0999 V2000
    6.0795   -0.5100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4814   -2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546    1.6291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262    1.6291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7051   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6693   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0042    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3032   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3032   -2.0100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8162    0.8995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7804   -0.7705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.7600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -3.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -3.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32  4  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C14H18F13NO4S2/c1-28(2,3)6-8(32-34(29,30)31)7-33-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,4-7H2,1-3H3/p+1/t8-/m0/s1

> <InChIKey>
LVIAKFXAKHBLMH-QMMMGPOBSA-O

> <SMILES>
S(C[C@@H](OS(O)(=O)=O)C[N+](C)(C)C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H19F13NO4S2

> <Major_Isotope_Mass>
576.054791948

> <ALogP>
2.1969999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00742

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
6:2 Fluorotelomer thia hydroxy propyl trimethyl ammonium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1/t8-/m0/s1

> <Precursor_InChIKey>
CNMMRRVECJZEIU-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
496.0979

$$$$
BTM00743
  CDK     01272321382D

 31 30  0  0  1  0  0  0  0  0999 V2000
    6.0795   -0.5100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4814   -2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546    1.6291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262    1.6291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7051   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6693   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0042    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3032   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3032   -2.0100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8162    0.8995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7804   -0.7705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
  1 31  1  0  0  0  0 
M  CHG  1   1   1
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C15H22F13NOS/c1-29(2,3)7-9(30)8-31(4)6-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h9,30H,5-8H2,1-4H3/q+2/t9-,31?/m0/s1

> <InChIKey>
OQEXDRFDIAILKN-UQVNDFCGSA-N

> <SMILES>
[S+](C[C@@H](O)C[N+](C)(C)C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H22F13NOS

> <Major_Isotope_Mass>
511.121452184

> <ALogP>
1.757499999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00743

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
6:2 Fluorotelomer thia hydroxy propyl trimethyl ammonium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1/t8-/m0/s1

> <Precursor_InChIKey>
CNMMRRVECJZEIU-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
496.0979

$$$$
BTM00744
  CDK     01272321382D

 36 35  0  0  0  0  0  0  0  0999 V2000
    2.1824    1.2600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    2.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -0.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766   -0.2400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5747   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9095   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1728   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   -2.3791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8517   -2.3791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6022   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5664    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6380    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9013   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9371   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8654   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2003   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2003    1.2600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6775    0.0205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7133   -1.6495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
  6 34  1  0  0  0  0 
  6 35  1  0  0  0  0 
 12 36  1  0  0  0  0 
M  CHG  1  12   1
M  END
> <InChI>
InChI=1S/C16H20F13NO4S2/c1-10(2,8-36(32,33)34)30-9(31)4-6-35(3)7-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-8H2,1-3H3,(H-,30,31,32,33,34)/p+1

> <InChIKey>
BHOUURWAWYHLCT-UHFFFAOYSA-O

> <SMILES>
S(=O)(=O)(O)CC(NC(=O)CC[S+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21F13NO4S2

> <Major_Isotope_Mass>
602.070442012

> <ALogP>
2.8578000000000006

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00744

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
6:2 Fluorotelomer thia propanoamido dimethyl ethyl sulfonate

> <Precursor_SMILES>
CC(C)(CS(O)(=O)=O)NC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33)

> <Precursor_InChIKey>
DKVATWZCDNHYCW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
587.0469

$$$$
BTM00745
  CDK     01272321382D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -5.3845   -2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -0.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1856    0.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1856    1.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4845    2.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8444    1.9611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1440    2.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    3.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    4.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1144   -0.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1144   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.9989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1856   -4.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -7.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -6.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -7.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -8.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -7.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -5.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -4.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -5.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315   -5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -2.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  1  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  4 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 10 24  1  1  0  0  0 
  5 25  1  1  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 23  1  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H38O12/c1-25-5-3-11(29)7-14(25)16(38-24-21(34)19(32)20(33)22(39-24)23(35)36)8-12-13-4-6-27(37,17(31)10-28)26(13,2)9-15(30)18(12)25/h7,12-13,15-16,18-22,24,28,30,32-34,37H,3-6,8-10H2,1-2H3,(H,35,36)/t12-,13-,15-,16+,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

> <InChIKey>
DKRYLGLPCCDTGC-KXWSFRSXSA-N

> <SMILES>
O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)CO)CC[C@H]4[C@@H]3C[C@H]2OC5OC(C(C(C5O)O)O)C(O)=O)C)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H38O12

> <Major_Isotope_Mass>
554.236326656

> <ALogP>
-3.3394000000000035

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00745

> <Reaction>
6-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0159

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6beta-Hydroxycortisol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1

> <Precursor_InChIKey>
GNFTWPCIRXSCQF-UJXAPRPESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
378.2042

$$$$
BTM00746
  CDK     01272321382D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -5.3845   -2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -0.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1856    0.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1856    1.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4845    2.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8444    1.9611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1440    2.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    3.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    4.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1144   -0.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1144   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.9989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1856   -4.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556    2.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3305   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0326   -2.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -2.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  1  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  4 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 10 24  1  1  0  0  0 
  5 25  1  1  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 12  1  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H38O12/c1-25-5-3-11(29)7-14(25)15(30)8-12-13-4-6-27(17(32)10-28,26(13,2)9-16(31)18(12)25)39-24-21(35)19(33)20(34)22(38-24)23(36)37/h7,12-13,15-16,18-22,24,28,30-31,33-35H,3-6,8-10H2,1-2H3,(H,36,37)/t12-,13-,15+,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

> <InChIKey>
NMTODCYGMNUWFT-MKZYNSODSA-N

> <SMILES>
O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)CO)CC[C@H]4[C@@H]3C[C@H]2O)C)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H38O12

> <Major_Isotope_Mass>
554.236326656

> <ALogP>
-3.3394000000000035

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00746

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
6beta-Hydroxycortisol

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1

> <Precursor_InChIKey>
GNFTWPCIRXSCQF-UJXAPRPESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
378.2042

$$$$
BTM00747
  CDK     01272321382D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0125   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3309   -2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -5.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24  8  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)

> <InChIKey>
ATUYSKUVHUPXBV-UHFFFAOYSA-N

> <SMILES>
O=C1C(C2=CC=C(OC3C(C(O)C(C(O3)C(O)=O)O)O)C=C2)=COC4=C1C=CC(=C4)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O10

> <Major_Isotope_Mass>
430.089996776

> <ALogP>
1.4190999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00747

> <Reaction>
4'-O-Glucuronidation of isoflavone

> <Reaction_ID>
BTMR0182

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7,4'-Dihydroxyisoflavone

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

> <Precursor_InChIKey>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0579

$$$$
BTM00748
  CDK     01272321382D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)

> <InChIKey>
MMIBOZXVZLENRZ-UHFFFAOYSA-N

> <SMILES>
O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)OC4C(C(O)C(C(O4)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O10

> <Major_Isotope_Mass>
430.089996776

> <ALogP>
1.4190999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00748

> <Reaction>
7-O-Glucuronidation of isoflavone

> <Reaction_ID>
BTMR0183

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7,4'-Dihydroxyisoflavone

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

> <Precursor_InChIKey>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0579

$$$$
BTM00749
  CDK     01272321382D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217   -3.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

> <InChIKey>
CQRHJEVIKOKQMO-UHFFFAOYSA-N

> <SMILES>
O=C1C(C2=CC=C(OS(O)(=O)=O)C=C2)=COC3=C1C=CC(=C3)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H10O7S

> <Major_Isotope_Mass>
334.01472365999996

> <ALogP>
2.8285

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00749

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
7,4'-Dihydroxyisoflavone

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

> <Precursor_InChIKey>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0579

$$$$
BTM00750
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3231    4.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4241    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0827    4.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    4.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    4.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    5.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    4.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    5.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    2.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    7.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    7.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 13  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O8/c1-16(2,3)8-6-4-5-7-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h10-13,15,18-20H,4-8H2,1-3H3,(H,21,22)

> <InChIKey>
CQJFUPAONQGAKU-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCC(C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O8

> <Major_Isotope_Mass>
348.178417856

> <ALogP>
-1.2526

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00750

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7,7-Dimethyloctanoic acid

> <Precursor_SMILES>
CC(C)(C)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)

> <Precursor_InChIKey>
YPIFGDQKSSMYHQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1463

$$$$
BTM00751
  CDK     01272321382D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO3/c1-12(2,3)8-6-4-5-7-10(14)13-9-11(15)16/h4-9H2,1-3H3,(H,13,14)(H,15,16)

> <InChIKey>
CGZPYIYCENNQRX-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCC(C)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO3

> <Major_Isotope_Mass>
229.167793596

> <ALogP>
-0.28700000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00751

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
7,7-Dimethyloctanoic acid

> <Precursor_SMILES>
CC(C)(C)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)

> <Precursor_InChIKey>
YPIFGDQKSSMYHQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1463

$$$$
BTM00752
  CDK     01272321382D

 31 30  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H35N3O7S/c1-20(2,3)10-6-4-5-7-17(27)31-12-14(18(28)22-11-16(25)26)23-15(24)9-8-13(21)19(29)30/h13-14H,4-12,21H2,1-3H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

> <InChIKey>
HBNISJLYOKTRLJ-UHFFFAOYSA-N

> <SMILES>
C(=O)(CCCCCC(C)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H35N3O7S

> <Major_Isotope_Mass>
461.21957146

> <ALogP>
-2.000200000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00752

> <Reaction>
GSH-conjugation of acyl chloride

> <Reaction_ID>
BTMR0226

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
7,7-Dimethyloctanoyl chloride

> <Precursor_SMILES>
CC(C)(C)CCCCCC(Cl)=O

> <Precursor_InChI>
InChI=1S/C10H19ClO/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3

> <Precursor_InChIKey>
WOFMVUZGDHWHLJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.1124

$$$$
BTM00753
  CDK     01272321382D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0977    1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3962   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  6 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
  5 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  1  0  0  0  0 
 16 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO15S3/c18-11-12(19)14(16(21)22)32-15(13(11)20)17-5-1-7-8(9(2-5)34(26,27)28)3-6(33(23,24)25)4-10(7)35(29,30)31/h1-4,11-15,17-20H,(H,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)

> <InChIKey>
GTWYPOWHKKYSPZ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=2C(=C(S(=O)(=O)O)C=C(C2)NC3OC(C(O)C(O)C3O)C(O)=O)C=C(C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO15S3

> <Major_Isotope_Mass>
558.976031844

> <ALogP>
-1.4194999999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00753

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Amino-1,3,5-naphthalenetrisulfonic acid

> <Precursor_SMILES>
NC1=CC2=C(C=C(C=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

> <Precursor_InChIKey>
HKTWHHAJDJCUPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
382.9439

$$$$
BTM00754
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  6 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
  5 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  1  0  0  0  0 
 16 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H11NO10S3/c1-6(14)13-7-2-9-10(11(3-7)25(18,19)20)4-8(24(15,16)17)5-12(9)26(21,22)23/h2-5H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)

> <InChIKey>
ZJVMJIBTZDNLFW-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=2C(=C(S(=O)(=O)O)C=C(C2)NC(=O)C)C=C(C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H11NO10S3

> <Major_Isotope_Mass>
424.95450855200005

> <ALogP>
0.04899999999999971

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00754

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Amino-1,3,5-naphthalenetrisulfonic acid

> <Precursor_SMILES>
NC1=CC2=C(C=C(C=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

> <Precursor_InChIKey>
HKTWHHAJDJCUPC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
382.9439

$$$$
BTM00755
  CDK     01272321382D

 53 58  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -3.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3948   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3948   -5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -6.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -6.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -5.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.7490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2846    2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0964    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092   -6.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143   -7.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263   -8.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -9.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -8.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -6.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -5.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158   -8.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -9.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124   -7.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5 23  2  0  0  0  0 
 20 24  1  4  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 29 35  2  0  0  0  0 
 30 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  2  0  0  0  0 
 38 41  1  0  0  0  0 
 42 28  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 42 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 51 53  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H27N5O14S2/c33-16-6-8-20-14(10-16)12-22(53(47,48)49)24(29(20)50-32-28(41)26(39)27(40)30(51-32)31(42)43)37-35-18-7-9-19-15(11-18)13-21(52(44,45)46)23(25(19)38)36-34-17-4-2-1-3-5-17/h1-13,26-28,30,32,38-41H,33H2,(H,42,43)(H,44,45,46)(H,47,48,49)/b36-34+,37-35+

> <InChIKey>
VRZBCJPKXJOSRP-VHJMTFITSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=CC=C2)=C(O)C3=CC=C(C=C3C1)N=NC4=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=6C(=CC(N)=CC6)C=C4S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H27N5O14S2

> <Major_Isotope_Mass>
769.0995925439998

> <ALogP>
4.627799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00755

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Amino-4-hydroxy-3-{[5-hydroxy-6-(phenyldiazenyl)-7-sulfonaphthalen-2-yl]diazenyl}naphthalene-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC=C2C(O)=C(N=NC3=CC=C4C(O)=C(N=NC5=CC=CC=C5)C(=CC4=C3)S(O)(=O)=O)C(=CC2=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C26H19N5O8S2/c27-16-6-8-19-14(10-16)12-21(40(34,35)36)24(25(19)32)31-29-18-7-9-20-15(11-18)13-22(41(37,38)39)23(26(20)33)30-28-17-4-2-1-3-5-17/h1-13,32-33H,27H2,(H,34,35,36)(H,37,38,39)

> <Precursor_InChIKey>
IEKTULOBNBFOMO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.0675

$$$$
BTM00756
  CDK     01272321382D

 53 58  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -3.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3948   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3948   -5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -6.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -6.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -5.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.7490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2846    2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0964    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5 23  2  0  0  0  0 
 20 24  1  4  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 29 35  2  0  0  0  0 
 30 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  2  0  0  0  0 
 38 41  1  0  0  0  0 
 42 16  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 42 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 51 53  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H27N5O14S2/c33-16-6-8-19-14(10-16)12-21(52(44,45)46)23(25(19)38)36-35-18-7-9-20-15(11-18)13-22(53(47,48)49)24(37-34-17-4-2-1-3-5-17)29(20)50-32-28(41)26(39)27(40)30(51-32)31(42)43/h1-13,26-28,30,32,38-41H,33H2,(H,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,37-34+

> <InChIKey>
OLBFLTNTQHKEBO-IALZAULJSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=CC=C2)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC=C(C=C4C1)N=NC5=C(O)C=6C(=CC(N)=CC6)C=C5S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H27N5O14S2

> <Major_Isotope_Mass>
769.099592544

> <ALogP>
4.627799999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00756

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Amino-4-hydroxy-3-{[5-hydroxy-6-(phenyldiazenyl)-7-sulfonaphthalen-2-yl]diazenyl}naphthalene-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC=C2C(O)=C(N=NC3=CC=C4C(O)=C(N=NC5=CC=CC=C5)C(=CC4=C3)S(O)(=O)=O)C(=CC2=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C26H19N5O8S2/c27-16-6-8-19-14(10-16)12-21(40(34,35)36)24(25(19)32)31-29-18-7-9-20-15(11-18)13-22(41(37,38)39)23(26(20)33)30-28-17-4-2-1-3-5-17/h1-13,32-33H,27H2,(H,34,35,36)(H,37,38,39)

> <Precursor_InChIKey>
IEKTULOBNBFOMO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.0675

$$$$
BTM00757
  CDK     01272321382D

 53 58  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -3.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3948   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3948   -5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -6.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -6.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -5.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0956   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.7490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2846    2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0964    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9929   -5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2927   -6.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5929   -5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5934   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8925   -3.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2936   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2941   -1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9934   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6947   -3.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8916   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1910   -5.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8909   -7.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  4  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5 23  2  0  0  0  0 
 20 24  1  4  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 29 35  2  0  0  0  0 
 30 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  2  0  0  0  0 
 38 41  1  0  0  0  0 
 33 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 42 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 51 53  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H27N5O14S2/c38-25-19-8-6-17(33-31-29(42)27(40)28(41)30(51-31)32(43)44)10-14(19)12-21(52(45,46)47)24(25)37-35-18-7-9-20-15(11-18)13-22(53(48,49)50)23(26(20)39)36-34-16-4-2-1-3-5-16/h1-13,27-31,33,38-42H,(H,43,44)(H,45,46,47)(H,48,49,50)/b36-34+,37-35+

> <InChIKey>
ALQXLECNUOJSAZ-VHJMTFITSA-N

> <SMILES>
S(=O)(=O)(O)C=1C(N=NC2=CC=CC=C2)=C(O)C3=CC=C(C=C3C1)N=NC4=C(O)C=5C(=CC(NC6OC(C(O)C(O)C6O)C(O)=O)=CC5)C=C4S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H27N5O14S2

> <Major_Isotope_Mass>
769.099592544

> <ALogP>
4.932099999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00757

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Amino-4-hydroxy-3-{[5-hydroxy-6-(phenyldiazenyl)-7-sulfonaphthalen-2-yl]diazenyl}naphthalene-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC=C2C(O)=C(N=NC3=CC=C4C(O)=C(N=NC5=CC=CC=C5)C(=CC4=C3)S(O)(=O)=O)C(=CC2=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C26H19N5O8S2/c27-16-6-8-19-14(10-16)12-21(40(34,35)36)24(25(19)32)31-29-18-7-9-20-15(11-18)13-22(41(37,38)39)23(26(20)33)30-28-17-4-2-1-3-5-17/h1-13,32-33H,27H2,(H,34,35,36)(H,37,38,39)

> <Precursor_InChIKey>
IEKTULOBNBFOMO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.0675

$$$$
BTM00758
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 17  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO10S/c17-7-1-2-9-6(3-7)4-8(28(23,24)25)5-10(9)26-16-13(20)11(18)12(19)14(27-16)15(21)22/h1-5,11-14,16,18-20H,17H2,(H,21,22)(H,23,24,25)

> <InChIKey>
MQNUBYKMGUPYLD-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C3=CC=C(C=C3C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO10S

> <Major_Isotope_Mass>
415.057316744

> <ALogP>
-0.5607999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00758

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Amino-4-hydroxynaphthalene-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC2=C(C=C1)C(O)=CC(=C2)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)

> <Precursor_InChIKey>
KYARBIJYVGJZLB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.0252

$$$$
BTM00759
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0977    1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    2.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3962   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO10S/c18-10-5-8(28(24,25)26)4-6-3-7(1-2-9(6)10)17-15-13(21)11(19)12(20)14(27-15)16(22)23/h1-5,11-15,17-21H,(H,22,23)(H,24,25,26)

> <InChIKey>
UULGRXKZUHKZJK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(O)C2=CC=C(C=C2C1)NC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO10S

> <Major_Isotope_Mass>
415.05731674400005

> <ALogP>
-0.2564999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00759

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Amino-4-hydroxynaphthalene-2-sulfonic acid

> <Precursor_SMILES>
NC1=CC2=C(C=C1)C(O)=CC(=C2)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)

> <Precursor_InChIKey>
KYARBIJYVGJZLB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.0252

$$$$
BTM00760
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.6060    4.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H26O8/c1-8(2)6-4-3-5-7-9(16)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h8,10-13,15,17-19H,3-7H2,1-2H3,(H,20,21)

> <InChIKey>
NKOSAAKQXJFAPC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H26O8

> <Major_Isotope_Mass>
334.16276779199995

> <ALogP>
-2.042700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00760

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Methyloctanoic acid

> <Precursor_SMILES>
CC(C)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

> <Precursor_InChIKey>
XZOYHFBNQHPJRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1306

$$$$
BTM00761
  CDK     01272321382D

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H21NO3/c1-9(2)6-4-3-5-7-10(13)12-8-11(14)15/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)

> <InChIKey>
CMVCWGNNFDEHBQ-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCC(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H21NO3

> <Major_Isotope_Mass>
215.152143532

> <ALogP>
-1.0771000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00761

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
7-Methyloctanoic acid

> <Precursor_SMILES>
CC(C)CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

> <Precursor_InChIKey>
XZOYHFBNQHPJRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1306

$$$$
BTM00762
  CDK     01272321382D

 55 59  0  0  0  0  0  0  0  0999 V2000
   15.5905   -3.7506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2915   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9919   -3.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6929   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934   -1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9929   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2919   -1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    0.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2916    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2916    3.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5909    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891    3.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5909    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5916   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5901    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8888    6.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    6.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
 17 18  1  4  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 21 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 33  1  0  0  0  0 
 29 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 27 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 20 37  2  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  2  0  0  0  0 
 38 41  1  0  0  0  0 
 17 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 10 43  1  0  0  0  0 
  8 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 46 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H24ClN9O16S3/c27-23-32-25(34-26(33-23)31-21-19(39)17(37)18(38)20(52-21)22(40)41)29-9-1-2-12(13(5-9)30-24(28)42)35-36-14-7-11-8(4-16(14)55(49,50)51)3-10(53(43,44)45)6-15(11)54(46,47)48/h1-7,17-21,37-39H,(H,40,41)(H3,28,30,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,29,31,32,33,34)/b36-35+

> <InChIKey>
VCRACYGIVHBZLL-ULDVOPSXSA-N

> <SMILES>
ClC1=NC(=NC(=N1)NC2OC(C(O)C(O)C2O)C(O)=O)NC3=CC(NC(=O)N)=C(N=NC=4C(S(=O)(=O)O)=CC5=CC(S(=O)(=O)O)=CC(=C5C4)S(=O)(=O)O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H24ClN9O16S3

> <Major_Isotope_Mass>
849.019166368

> <ALogP>
1.7782000000000007

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00762

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-[2-[2-[(Aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid

> <Precursor_SMILES>
NC(=O)NC1=CC(NC2=NC(Cl)=NC(N)=N2)=CC=C1N=NC1=C(C=C2C=C(C=C(C2=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)

> <Precursor_InChIKey>
GFPPLTJOYVDEIS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
672.9870

$$$$
BTM00763
  CDK     01272321382D

 55 59  0  0  0  0  0  0  0  0999 V2000
   15.5905   -3.7506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2915   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9919   -3.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6929   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934   -1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9929   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2919   -1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    0.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2924    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6943    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3949    5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6943    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9935    5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946    8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
 17 18  1  4  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 21 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 33  1  0  0  0  0 
 29 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 27 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 20 37  2  0  0  0  0 
 35 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  2  0  0  0  0 
 38 41  1  0  0  0  0 
 17 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 10 43  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 16  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 45 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 50 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H24ClN9O16S3/c27-23-32-24(28)34-25(33-23)29-9-1-2-12(13(5-9)30-26(42)31-21-19(39)17(37)18(38)20(52-21)22(40)41)35-36-14-7-11-8(4-16(14)55(49,50)51)3-10(53(43,44)45)6-15(11)54(46,47)48/h1-7,17-21,37-39H,(H,40,41)(H2,30,31,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,28,29,32,33,34)/b36-35+

> <InChIKey>
IMTJJZSBQLWZHF-ULDVOPSXSA-N

> <SMILES>
ClC1=NC(=NC(=N1)N)NC2=CC(NC(=O)NC3C(C(O)C(C(O3)C(O)=O)O)O)=C(N=NC=4C(S(=O)(=O)O)=CC5=CC(S(=O)(=O)O)=CC(=C5C4)S(=O)(=O)O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H24ClN9O16S3

> <Major_Isotope_Mass>
849.019166368

> <ALogP>
1.3252000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00763

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
7-[2-[2-[(Aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid

> <Precursor_SMILES>
NC(=O)NC1=CC(NC2=NC(Cl)=NC(N)=N2)=CC=C1N=NC1=C(C=C2C=C(C=C(C2=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)

> <Precursor_InChIKey>
GFPPLTJOYVDEIS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
672.9870

$$$$
BTM00764
  CDK     01272321382D

 62 65  0  0  0  0  0  0  0  0999 V2000
   14.2915   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9919   -3.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6929   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934   -1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9929   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2919   -1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    0.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6838   -1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6838   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3847   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0857   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7867   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7867   -5.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4876   -3.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8895   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   -3.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886   -5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4876   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8895   -6.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   -5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2915   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -5.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2915   -7.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9828   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2818   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9828   -5.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 11 16  2  0  0  0  0 
 16 17  1  4  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 20 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 32  1  0  0  0  0 
 28 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 26 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 19 36  2  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  2  0  0  0  0 
 37 40  1  0  0  0  0 
 16 41  1  0  0  0  0 
 41 42  2  0  0  0  0 
  9 42  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52  1  1  0  0  0  0 
 50 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 53 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 57 59  2  0  0  0  0 
 44 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 60 62  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H32N12O16S4/c31-16(26(47)48)2-4-23(43)36-20(25(46)34-10-24(44)45)11-59-30-39-27(32)38-29(40-30)35-13-1-3-17(18(7-13)37-28(33)49)41-42-19-9-15-12(6-22(19)62(56,57)58)5-14(60(50,51)52)8-21(15)61(53,54)55/h1,3,5-9,16,20H,2,4,10-11,31H2,(H,34,46)(H,36,43)(H,44,45)(H,47,48)(H3,33,37,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,32,35,38,39,40)/b42-41+

> <InChIKey>
IJDIZPSEJJNEDA-WQVHNPAPSA-N

> <SMILES>
C1(=NC(=NC(=N1)N)NC2=CC(NC(=O)N)=C(N=NC=3C(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(=C4C3)S(=O)(=O)O)C=C2)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H32N12O16S4

> <Major_Isotope_Mass>
944.0942069439999

> <ALogP>
0.49979999999999913

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00764

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
7-[2-[2-[(Aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonic acid

> <Precursor_SMILES>
NC(=O)NC1=CC(NC2=NC(Cl)=NC(N)=N2)=CC=C1N=NC1=C(C=C2C=C(C=C(C2=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)

> <Precursor_InChIKey>
GFPPLTJOYVDEIS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
672.9870

$$$$
BTM00765
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 26 20  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O11/c1-11(2)3-8-14-15(28)9-18(36-26-22(32)20(30)21(31)24(37-26)25(33)34)19-16(29)10-17(35-23(14)19)12-4-6-13(27)7-5-12/h3-7,9,17,20-22,24,26-28,30-32H,8,10H2,1-2H3,(H,33,34)/t17-,20?,21?,22?,24?,26?/m0/s1

> <InChIKey>
ZBPFUHNPDPTRTC-LHESICOBSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC=C(O)C=C3)C(=C(O)C=C2OC4OC(C(O)C(O)C4O)C(O)=O)CC=C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O11

> <Major_Isotope_Mass>
516.163161716

> <ALogP>
2.5992999999999986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00765

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
8-Prenylnaringenin

> <Precursor_SMILES>
CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

> <Precursor_InChIKey>
LPEPZZAVFJPLNZ-SFHVURJKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.1310

$$$$
BTM00766
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 26 17  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O11/c1-11(2)3-8-14-18(36-26-22(32)20(30)21(31)24(37-26)25(33)34)10-16(29)19-15(28)9-17(35-23(14)19)12-4-6-13(27)7-5-12/h3-7,10,17,20-22,24,26-27,29-32H,8-9H2,1-2H3,(H,33,34)/t17-,20?,21?,22?,24?,26?/m0/s1

> <InChIKey>
LOCPIULOABBCPR-LHESICOBSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC=C(O)C=C3)C(=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C2O)CC=C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O11

> <Major_Isotope_Mass>
516.163161716

> <ALogP>
2.5992999999999986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00766

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
8-Prenylnaringenin

> <Precursor_SMILES>
CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

> <Precursor_InChIKey>
LPEPZZAVFJPLNZ-SFHVURJKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.1310

$$$$
BTM00767
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0118    3.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    5.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7623   -1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1644   -1.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 26 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O11/c1-11(2)3-8-14-15(27)9-16(28)19-17(29)10-18(36-23(14)19)12-4-6-13(7-5-12)35-26-22(32)20(30)21(31)24(37-26)25(33)34/h3-7,9,18,20-22,24,26-28,30-32H,8,10H2,1-2H3,(H,33,34)/t18-,20?,21?,22?,24?,26?/m0/s1

> <InChIKey>
ISTWLCYGMMUVEU-IPNJXMOWSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C(=C(O)C=C2O)CC=C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O11

> <Major_Isotope_Mass>
516.163161716

> <ALogP>
2.5992999999999986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00767

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
8-Prenylnaringenin

> <Precursor_SMILES>
CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

> <Precursor_InChIKey>
LPEPZZAVFJPLNZ-SFHVURJKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.1310

$$$$
BTM00768
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980    3.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    3.0481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1603    1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885    1.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20O8S/c1-11(2)3-8-14-15(21)9-16(22)19-17(23)10-18(27-20(14)19)12-4-6-13(7-5-12)28-29(24,25)26/h3-7,9,18,21-22H,8,10H2,1-2H3,(H,24,25,26)/t18-/m0/s1

> <InChIKey>
KOIXSYJVYNXTAO-SFHVURJKSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC=C(OS(O)(=O)=O)C=C3)C(=C(O)C=C2O)CC=C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20O8S

> <Major_Isotope_Mass>
420.08788860000004

> <ALogP>
4.008699999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00768

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
8-Prenylnaringenin

> <Precursor_SMILES>
CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

> <Precursor_InChIKey>
LPEPZZAVFJPLNZ-SFHVURJKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.1310

$$$$
BTM00769
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  2  0  0  0  0 
  5 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO7/c1-7-5-6-8-3-2-4-9(10(8)17-7)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h2-6,11-14,16,18-20H,1H3,(H,21,22)

> <InChIKey>
BPBKFDRAUAEBDH-UHFFFAOYSA-N

> <SMILES>
O(C=1C2=NC(=CC=C2C=CC1)C)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO7

> <Major_Isotope_Mass>
335.10050188400004

> <ALogP>
0.7863000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00769

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
8-Quinolinol, 2-methyl-

> <Precursor_SMILES>
CC1=CC=C2C=CC=C(O)C2=N1

> <Precursor_InChI>
InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3

> <Precursor_InChIKey>
NBYLBWHHTUWMER-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
159.0684

$$$$
BTM00770
  CDK     01272321382D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -5.2174    8.5159    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    7.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   10.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    7.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    8.5324    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    5.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    4.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    6.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    6.2952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8791    7.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    5.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070    5.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    4.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085    6.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    4.0230    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944    4.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0743    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    7.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3925    5.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    6.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    3.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 15  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H19I3N2O11/c18-6-4(7(19)9(21)8(20)5(6)15(28)29)14(27)22-1-3(23)2-32-17-12(26)10(24)11(25)13(33-17)16(30)31/h3,10-13,17,23-26H,1-2,21H2,(H,22,27)(H,28,29)(H,30,31)/t3-,10?,11?,12?,13?,17?/m0/s1

> <InChIKey>
KBJIDBYJCFGPNT-OTPYHAQXSA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)NC[C@H](O)COC2OC(C(O)=O)C(C(C2O)O)O)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H19I3N2O11

> <Major_Isotope_Mass>
807.812303428

> <ALogP>
-0.5598999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00770

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
AGN-PC-00GZVS

> <Precursor_SMILES>
NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)/t3-/m0/s1

> <Precursor_InChIKey>
URFBLIYCWAORDM-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
631.7802

$$$$
BTM00771
  CDK     01272321382D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -5.5704    8.0101    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    8.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    9.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   10.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    9.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   10.6227    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    8.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    9.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    6.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    6.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    5.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9402    5.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    4.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    2.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    6.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    4.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    5.4260    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    2.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    5.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4447    2.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H19I3N2O11/c18-6-4(7(19)9(21)8(20)5(6)15(28)29)14(27)22-1-3(2-23)32-17-12(26)10(24)11(25)13(33-17)16(30)31/h3,10-13,17,23-26H,1-2,21H2,(H,22,27)(H,28,29)(H,30,31)/t3-,10?,11?,12?,13?,17?/m0/s1

> <InChIKey>
YBCVSTCYXJDXBZ-OTPYHAQXSA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)NC[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)CO)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H19I3N2O11

> <Major_Isotope_Mass>
807.812303428

> <ALogP>
-0.5598999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00771

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
AGN-PC-00GZVS

> <Precursor_SMILES>
NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)/t3-/m0/s1

> <Precursor_InChIKey>
URFBLIYCWAORDM-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
631.7802

$$$$
BTM00772
  CDK     01272321382D

 33 34  0  0  1  0  0  0  0  0999 V2000
    7.7920   -1.2208    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -2.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   -1.2381    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    3.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3046   -0.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827    1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    3.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    3.2716    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9934    6.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    6.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3973    7.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    6.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9913    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    4.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H19I3N2O11/c18-6-4(14(28)22-1-3(24)2-23)7(19)9(21)8(20)5(6)16(31)33-17-12(27)10(25)11(26)13(32-17)15(29)30/h3,10-13,17,23-27H,1-2,21H2,(H,22,28)(H,29,30)/t3-,10?,11?,12?,13?,17?/m0/s1

> <InChIKey>
OLMPHVVJWIPLLO-OTPYHAQXSA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)NC[C@H](O)CO)C(=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H19I3N2O11

> <Major_Isotope_Mass>
807.812303428

> <ALogP>
-0.7173999999999991

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00772

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
AGN-PC-00GZVS

> <Precursor_SMILES>
NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)/t3-/m0/s1

> <Precursor_InChIKey>
URFBLIYCWAORDM-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
631.7802

$$$$
BTM00773
  CDK     01272321382D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -0.3243   -5.4383    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -2.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.9381    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -3.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -3.1873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7710   -4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0697   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3689   -3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -6.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -7.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -7.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -5.4383    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -4.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -5.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -4.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -5.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -6.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -7.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -7.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
  4 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H19I3N2O11/c18-6-4(14(28)21-1-3(24)2-23)7(19)9(8(20)5(6)16(29)30)22-15-12(27)10(25)11(26)13(33-15)17(31)32/h3,10-13,15,22-27H,1-2H2,(H,21,28)(H,29,30)(H,31,32)/t3-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
IVYHTEBWDWBKMJ-ATYPLELWSA-N

> <SMILES>
IC1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(I)=C(C(=O)NC[C@H](O)CO)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H19I3N2O11

> <Major_Isotope_Mass>
807.812303428

> <ALogP>
-0.41309999999999913

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00773

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
AGN-PC-00GZVS

> <Precursor_SMILES>
NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)/t3-/m0/s1

> <Precursor_InChIKey>
URFBLIYCWAORDM-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
631.7802

$$$$
BTM00774
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
  -11.6923   -0.7504    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3934   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3934    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    3.7498    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.5006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5970    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -0.7504    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.2512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    3.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11I3N2O8S/c12-6-4(7(13)9(15)8(14)5(6)11(19)20)10(18)16-1-3(17)2-24-25(21,22)23/h3,17H,1-2,15H2,(H,16,18)(H,19,20)(H,21,22,23)/t3-/m0/s1

> <InChIKey>
QQFCRACIEYNZFY-VKHMYHEASA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)NC[C@H](O)COS(O)(=O)=O)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11I3N2O8S

> <Major_Isotope_Mass>
711.737030312

> <ALogP>
1.0360000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00774

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
AGN-PC-00GZVS

> <Precursor_SMILES>
NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)/t3-/m0/s1

> <Precursor_InChIKey>
URFBLIYCWAORDM-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
631.7802

$$$$
BTM00775
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7951   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931   -1.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -0.7512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0586    0.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11I3N2O8S/c12-6-4(7(13)9(15)8(14)5(6)11(19)20)10(18)16-1-3(2-17)24-25(21,22)23/h3,17H,1-2,15H2,(H,16,18)(H,19,20)(H,21,22,23)/t3-/m0/s1

> <InChIKey>
RUIFVIMIXAFBCT-VKHMYHEASA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)NC[C@H](OS(O)(=O)=O)CO)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11I3N2O8S

> <Major_Isotope_Mass>
711.737030312

> <ALogP>
1.0360000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00775

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
AGN-PC-00GZVS

> <Precursor_SMILES>
NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)/t3-/m0/s1

> <Precursor_InChIKey>
URFBLIYCWAORDM-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
631.7802

$$$$
BTM00776
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -7.7960    2.9996    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    7.4998    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2993    3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    2.9996    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 16 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14I3N3O6/c14-8-6(12(24)18-1-4(21)3-20)9(15)11(17)10(16)7(8)13(25)19-2-5(22)23/h4,20-21H,1-3,17H2,(H,18,24)(H,19,25)(H,22,23)/t4-/m0/s1

> <InChIKey>
SJRKHTZZSPFQBT-BYPYZUCNSA-N

> <SMILES>
IC1=C(N)C(I)=C(C(=O)NC[C@H](O)CO)C(=C1C(=O)NCC(O)=O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14I3N3O6

> <Major_Isotope_Mass>
688.8016791680001

> <ALogP>
0.24819999999999975

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00776

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
AGN-PC-00GZVS

> <Precursor_SMILES>
NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)/t3-/m0/s1

> <Precursor_InChIKey>
URFBLIYCWAORDM-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
631.7802

$$$$
BTM00777
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.4927    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    4.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    3.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    4.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949   -0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    6.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    6.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)

> <InChIKey>
IPROLSVTVHAQLE-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17NO8

> <Major_Isotope_Mass>
327.095416504

> <ALogP>
-0.7607999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00777

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00614

> <Precursor_SMILES>
OC1=CC=C(NC(=O)C)C=C1

> <Precursor_InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <Precursor_InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <Precursor_ALogP>
1.0413999999999999

> <Precursor_Major_Isotope_Mass>
151.063328528

$$$$
BTM00778
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

> <InChIKey>
IGTYILLPRJOVFY-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=CC=C(OS(O)(=O)=O)C=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9NO5S

> <Major_Isotope_Mass>
231.02014338799998

> <ALogP>
0.6486000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00778

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
BTM00614

> <Precursor_SMILES>
OC1=CC=C(NC(=O)C)C=C1

> <Precursor_InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <Precursor_InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <Precursor_ALogP>
1.0413999999999999

> <Precursor_Major_Isotope_Mass>
151.063328528

$$$$
BTM00779
  CDK     01272321382D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    5.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    7.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    7.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    5.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    5.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    5.9529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    4.0567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    4.0727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  4  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
  9 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  5 28  2  0  0  0  0 
 29  8  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H20F3N3O10S/c24-23(25,26)11-3-1-2-4-13(11)28-29-16-12(27)6-5-9-7-10(40(35,36)37)8-14(15(9)16)38-22-19(32)17(30)18(31)20(39-22)21(33)34/h1-8,17-20,22,30-32H,27H2,(H,33,34)(H,35,36,37)/b29-28+

> <InChIKey>
AOXGRPHASWURQD-ZQHSETAFSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C3=C(N=NC4=C(C=CC=C4)C(F)(F)F)C(N)=CC=C3C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H20F3N3O10S

> <Major_Isotope_Mass>
587.0821495

> <ALogP>
3.042699999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00779

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Acid Red 337 parent

> <Precursor_SMILES>
NC1=C(N=NC2=CC=CC=C2C(F)(F)F)C2=C(C=C1)C=C(C=C2O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)

> <Precursor_InChIKey>
DIAXRUOBYBLEJE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
411.0500

$$$$
BTM00780
  CDK     01272321382D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    5.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    7.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    7.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    5.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    5.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    5.9529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    4.0567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    4.0727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0963   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0957    1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968   -3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  4  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
  9 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  5 28  2  0  0  0  0 
 24 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H20F3N3O10S/c24-23(25,26)11-3-1-2-4-12(11)28-29-16-13(27-21-19(33)17(31)18(32)20(39-21)22(34)35)6-5-9-7-10(40(36,37)38)8-14(30)15(9)16/h1-8,17-21,27,30-33H,(H,34,35)(H,36,37,38)/b29-28+

> <InChIKey>
YCCNLTLAJNZWRR-ZQHSETAFSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=C(O)C2=C(N=NC3=C(C=CC=C3)C(F)(F)F)C(NC4OC(C(O)C(O)C4O)C(O)=O)=CC=C2C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H20F3N3O10S

> <Major_Isotope_Mass>
587.0821495

> <ALogP>
3.346999999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00780

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Acid Red 337 parent

> <Precursor_SMILES>
NC1=C(N=NC2=CC=CC=C2C(F)(F)F)C2=C(C=C1)C=C(C=C2O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)

> <Precursor_InChIKey>
DIAXRUOBYBLEJE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
411.0500

$$$$
BTM00781
  CDK     01272321382D

 31 30  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C18H32N4O8S/c1-22(2,3)7-8-30-16(26)6-9-31-11-13(17(27)20-10-15(24)25)21-14(23)5-4-12(19)18(28)29/h12-13H,4-11,19H2,1-3H3,(H3-,20,21,23,24,25,27,28,29)/p+1

> <InChIKey>
UHMNQLHCHLWUEM-UHFFFAOYSA-O

> <SMILES>
O=C(OCC[N+](C)(C)C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H33N4O8S

> <Major_Isotope_Mass>
465.20191001599994

> <ALogP>
-3.824600000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00781

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Acryloylcholine

> <Precursor_SMILES>
C[N+](C)(C)CCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C8H16NO2/c1-5-8(10)11-7-6-9(2,3)4/h5H,1,6-7H2,2-4H3/q+1

> <Precursor_InChIKey>
AIUAMYPYEUQVEM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.1181

$$$$
BTM00782
  CDK     01272321382D

 55 62  0  0  1  0  0  0  0  0999 V2000
   -3.5425    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4252   -4.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7261   -3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9400    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2600    0.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2600    2.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5567    3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    5.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    5.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8479   -0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3600   -1.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9400   -2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -8.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -8.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -8.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -5.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -3.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -2.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -3.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541   -5.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -6.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 14  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 17 28  1  0  0  0  0 
 19 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 33 35  1  0  0  0  0 
 19 36  1  6  0  0  0 
 18 37  1  6  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 16 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 12 40  1  0  0  0  0 
 39 41  1  6  0  0  0 
 38 42  1  6  0  0  0 
 17 43  1  6  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 42  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 50 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 54  1  0  0  0  0 
 47 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H47NO15/c1-37-11-10-23(52-34(48)18-8-9-18)38(2,16-50-33(47)17-6-7-17)22(37)14-24(53-36-29(44)27(42)28(43)30(54-36)32(45)46)39(3)31(37)26(41)25-21(55-39)13-20(51-35(25)49)19-5-4-12-40-15-19/h4-5,12-13,15,17-18,22-24,26-31,36,41-44H,6-11,14,16H2,1-3H3,(H,45,46)/t22-,23+,24+,26+,27?,28?,29?,30?,31-,36?,37+,38+,39-/m1/s1

> <InChIKey>
GVRXZBQNOIJPCZ-IMCMSLDHSA-N

> <SMILES>
O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H]([C@@]([C@@H](OC(=O)C6CC6)CC5)(COC(=O)C7CC7)C)C[C@@H]([C@]4(O3)C)OC8OC(C(O)=O)C(C(C8O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H47NO15

> <Major_Isotope_Mass>
769.2945698039999

> <ALogP>
-0.13579999999999248

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00782

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Afidopyropen

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1

> <Precursor_InChIKey>
LRZWFURXIMFONG-HRSIRGMGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.2624

$$$$
BTM00783
  CDK     01272321382D

 55 62  0  0  1  0  0  0  0  0999 V2000
   -1.4099    5.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    5.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    7.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    8.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    9.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   11.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   12.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   11.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   10.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    7.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    5.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    3.6100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9400    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    2.8642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4904    1.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7986    0.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7904   -0.8933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4914   -1.6433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4868   -3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -6.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067   -1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225   -4.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    2.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7976    3.6142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7885    5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    3.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    7.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    6.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    7.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    4.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1516    2.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285    5.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16 14  1  1  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 17 28  1  0  0  0  0 
 19 29  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 33 35  1  0  0  0  0 
 19 36  1  1  0  0  0 
 18 37  1  1  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 16 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 12 40  1  0  0  0  0 
 39 41  1  1  0  0  0 
 38 42  1  1  0  0  0 
 17 43  1  1  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 15  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 50 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 54  1  0  0  0  0 
 47 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H47NO15/c1-37-11-10-24(52-34(48)18-8-9-18)38(2,16-50-33(47)17-6-7-17)22(37)14-23(41)39(3)31(37)29(53-36-28(44)26(42)27(43)30(54-36)32(45)46)25-21(55-39)13-20(51-35(25)49)19-5-4-12-40-15-19/h4-5,12-13,15,17-18,22-24,26-31,36,41-44H,6-11,14,16H2,1-3H3,(H,45,46)/t22-,23+,24+,26?,27?,28?,29+,30?,31-,36?,37+,38+,39-/m1/s1

> <InChIKey>
PNFDZUYYAQJHJR-ZAPGNFLKSA-N

> <SMILES>
O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](OC4OC(C(O)=O)C(C(C4O)O)O)[C@@H]5[C@@]6([C@H]([C@@]([C@@H](OC(=O)C7CC7)CC6)(COC(=O)C8CC8)C)C[C@@H]([C@]5(O3)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H47NO15

> <Major_Isotope_Mass>
769.294569804

> <ALogP>
-0.13579999999999248

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00783

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Afidopyropen

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1

> <Precursor_InChIKey>
LRZWFURXIMFONG-HRSIRGMGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.2624

$$$$
BTM00784
  CDK     01272321382D

 55 62  0  0  1  0  0  0  0  0999 V2000
   -3.5425    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317   -4.3796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7305   -3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9400    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2600    0.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2600    2.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5567    3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    5.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    5.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3600   -1.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9400   -2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4342   -5.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358   -6.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -8.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4378   -8.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403  -10.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7362   -8.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0363   -8.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   -6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0324   -5.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -8.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416  -10.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -8.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 14  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 17 28  1  0  0  0  0 
 19 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 33 35  1  0  0  0  0 
 19 36  1  6  0  0  0 
 18 37  1  6  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 16 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 12 40  1  0  0  0  0 
 39 41  1  6  0  0  0 
 38 42  1  6  0  0  0 
 17 43  1  6  0  0  0 
  7 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 46 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  2  0  0  0  0 
M  CHG  1   7   1
M  END
> <InChI>
InChI=1S/C39H47NO15/c1-37-11-10-24(53-35(49)18-8-9-18)38(2,16-51-34(48)17-6-7-17)22(37)14-23(41)39(3)31(37)26(42)25-21(55-39)13-20(52-36(25)50)19-5-4-12-40(15-19)32-29(45)27(43)28(44)30(54-32)33(46)47/h4-5,12-13,15,17-18,22-24,26-32,41-45H,6-11,14,16H2,1-3H3/p+1/t22-,23+,24+,26+,27?,28?,29?,30?,31-,32?,37+,38+,39-/m1/s1

> <InChIKey>
RNQVTDNPUPIWNQ-XLBRTVFGSA-O

> <SMILES>
O=C1OC(C2=C[N+](=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O)=CC4=C1[C@H](O)[C@@H]5[C@@]6([C@H]([C@@]([C@@H](OC(=O)C7CC7)CC6)(COC(=O)C8CC8)C)C[C@@H]([C@]5(O4)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H48NO15

> <Major_Isotope_Mass>
770.302394836

> <ALogP>
-2.2785999999999937

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00784

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Afidopyropen

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1

> <Precursor_InChIKey>
LRZWFURXIMFONG-HRSIRGMGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.2624

$$$$
BTM00785
  CDK     01272321382D

 47 53  0  0  1  0  0  0  0  0999 V2000
   -3.5425    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4252   -4.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7261   -3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9400    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2600    0.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2600    2.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5567    3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    5.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    5.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3600   -1.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9400   -2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -5.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -4.3700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -4.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -2.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 14  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 17 28  1  0  0  0  0 
 19 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 33 35  1  0  0  0  0 
 19 36  1  6  0  0  0 
 18 37  1  6  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 16 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 12 40  1  0  0  0  0 
 39 41  1  6  0  0  0 
 38 42  1  6  0  0  0 
 17 43  1  6  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  2  0  0  0  0 
 45 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H39NO12S/c1-31-11-10-23(44-29(37)18-8-9-18)32(2,16-42-28(36)17-6-7-17)22(31)14-24(46-47(39,40)41)33(3)27(31)26(35)25-21(45-33)13-20(43-30(25)38)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35H,6-11,14,16H2,1-3H3,(H,39,40,41)/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1

> <InChIKey>
DGWVCPAGKVLSBT-HRSIRGMGSA-N

> <SMILES>
O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H]([C@@]([C@@H](OC(=O)C6CC6)CC5)(COC(=O)C7CC7)C)C[C@@H]([C@]4(O3)C)OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H39NO12S

> <Major_Isotope_Mass>
673.219296688

> <ALogP>
1.4601000000000055

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00785

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Afidopyropen

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1

> <Precursor_InChIKey>
LRZWFURXIMFONG-HRSIRGMGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.2624

$$$$
BTM00786
  CDK     01272321382D

 47 53  0  0  1  0  0  0  0  0999 V2000
   -3.5425    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4252   -4.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7261   -3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9400    2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600    0.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9600    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2600    0.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2600    2.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5567    3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    5.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    5.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3600   -1.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9400   -2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    4.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    3.1300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    1.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 14  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 17 28  1  0  0  0  0 
 19 29  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 33 35  1  0  0  0  0 
 19 36  1  6  0  0  0 
 18 37  1  6  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 16 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 12 40  1  0  0  0  0 
 39 41  1  6  0  0  0 
 38 42  1  6  0  0  0 
 17 43  1  6  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  2  0  0  0  0 
 45 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H39NO12S/c1-31-11-10-24(44-29(37)18-8-9-18)32(2,16-42-28(36)17-6-7-17)22(31)14-23(35)33(3)27(31)26(46-47(39,40)41)25-21(45-33)13-20(43-30(25)38)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35H,6-11,14,16H2,1-3H3,(H,39,40,41)/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1

> <InChIKey>
PJKKDUUUCZRLNO-HRSIRGMGSA-N

> <SMILES>
O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](OS(O)(=O)=O)[C@@H]4[C@@]5([C@H]([C@@]([C@@H](OC(=O)C6CC6)CC5)(COC(=O)C7CC7)C)C[C@@H]([C@]4(O3)C)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H39NO12S

> <Major_Isotope_Mass>
673.219296688

> <ALogP>
1.4601000000000055

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00786

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Afidopyropen

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1

> <Precursor_InChI>
InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1

> <Precursor_InChIKey>
LRZWFURXIMFONG-HRSIRGMGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
593.2624

$$$$
BTM00787
  CDK     01272321382D

 29 30  0  0  1  0  0  0  0  0999 V2000
    4.3732    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    6.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    4.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    4.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    5.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3740    4.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    7.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    8.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1374    8.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   10.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    7.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    7.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    2.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    4.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    3.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    3.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176    4.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    6.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H29NO9/c1-19(2,3)20-7-11(22)9-4-5-12(10(6-9)8-21)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h4-6,11,13-16,18,20-25H,7-8H2,1-3H3,(H,26,27)/t11-,13?,14?,15?,16?,18?/m0/s1

> <InChIKey>
HLCMYSNYZQCQJW-AXHXJEIGSA-N

> <SMILES>
O(C1=C(C=C([C@@H](O)CNC(C)(C)C)C=C1)CO)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H29NO9

> <Major_Isotope_Mass>
415.18423150800004

> <ALogP>
-0.7584000000000009

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00787

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Albuterol

> <Precursor_SMILES>
CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1

> <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

> <Precursor_InChIKey>
NDAUXUAQIAJITI-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.1521

$$$$
BTM00788
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
    3.4764    0.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    0.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2755   -0.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0249    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    3.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7851    4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -1.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -0.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -0.4935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)/t11-/m0/s1

> <InChIKey>
FPMLHYFHLRTRMB-NSHDSACASA-N

> <SMILES>
O(C1=C(C=C([C@@H](O)CNC(C)(C)C)C=C1)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H21NO6S

> <Major_Isotope_Mass>
319.108958392

> <ALogP>
0.6509999999999965

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00788

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Albuterol

> <Precursor_SMILES>
CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1

> <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

> <Precursor_InChIKey>
NDAUXUAQIAJITI-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.1521

$$$$
BTM00789
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
    2.8269    0.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    0.9791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9249   -0.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    2.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1743    3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    4.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346    5.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -2.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -2.9178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -4.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-12(16)9-4-5-11(15)10(6-9)8-20-21(17,18)19/h4-6,12,14-16H,7-8H2,1-3H3,(H,17,18,19)/t12-/m0/s1

> <InChIKey>
YWIVGLZBRBQCPU-LBPRGKRZSA-N

> <SMILES>
OC1=C(C=C([C@@H](O)CNC(C)(C)C)C=C1)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H21NO6S

> <Major_Isotope_Mass>
319.108958392

> <ALogP>
0.9949999999999963

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00789

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Albuterol

> <Precursor_SMILES>
CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1

> <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

> <Precursor_InChIKey>
NDAUXUAQIAJITI-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.1521

$$$$
BTM00790
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
    2.5989   -1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981    1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    4.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    6.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.8306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326    2.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610    2.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-12(20-21(17,18)19)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-16H,7-8H2,1-3H3,(H,17,18,19)/t12-/m0/s1

> <InChIKey>
YTYWNZFSQOZMQQ-LBPRGKRZSA-N

> <SMILES>
OC1=C(C=C([C@@H](OS(O)(=O)=O)CNC(C)(C)C)C=C1)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H21NO6S

> <Major_Isotope_Mass>
319.108958392

> <ALogP>
0.9949999999999963

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00790

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Albuterol

> <Precursor_SMILES>
CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1

> <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

> <Precursor_InChIKey>
NDAUXUAQIAJITI-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
239.1521

$$$$
BTM00791
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -9.1767    2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719    4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1728    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0138    7.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    4.6874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6673    3.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    4.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    2.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    4.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    4.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 11  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14N4O9/c15-1-2(16)4(8(19)20)23-7(3(1)17)14-10(22)12-5-6(18)13-9(21)11-5/h1-5,7,15-17H,(H,19,20)(H2,12,14,22)(H2,11,13,18,21)/t1?,2?,3?,4?,5-,7?/m1/s1

> <InChIKey>
HJLWWZRCQVXLGM-ZTVYFPFCSA-N

> <SMILES>
O=C1NC(=O)[C@H](N1)NC(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14N4O9

> <Major_Isotope_Mass>
334.076078028

> <ALogP>
-3.1921999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00791

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Allantoin

> <Precursor_SMILES>
NC(=O)NC1NC(=O)NC1=O

> <Precursor_InChI>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

> <Precursor_InChIKey>
POJWUDADGALRAB-SFOWXEAESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
158.0439

$$$$
BTM00792
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -4.2225   -0.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -3.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -3.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -3.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -4.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -0.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12  7  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H12N2O9/c11-1-2(12)4(6(14)15)19-5(3(1)13)9-7(16)10-8(17)18/h1-5,11-13H,(H,14,15)(H,17,18)(H2,9,10,16)

> <InChIKey>
DMTCNBIBHCHVHQ-UHFFFAOYSA-N

> <SMILES>
O=C(O)NC(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H12N2O9

> <Major_Isotope_Mass>
280.054279964

> <ALogP>
-2.3

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00792

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Allophanic acid

> <Precursor_SMILES>
NC(=O)NC(O)=O

> <Precursor_InChI>
InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)

> <Precursor_InChIKey>
AVWRKZWQTYIKIY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0221

$$$$
BTM00793
  CDK     01272321382D

 28 27  0  0  0  0  0  0  0  0999 V2000
   14.2894    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H27N3O8S/c1-2-5-27-8-10(7-20)28-9-12(15(24)18-6-14(22)23)19-13(21)4-3-11(17)16(25)26/h2,10-12,20H,1,3-9,17H2,(H,18,24)(H,19,21)(H,22,23)(H,25,26)

> <InChIKey>
NDBVWZCUTNFVIX-UHFFFAOYSA-N

> <SMILES>
OCC(COCC=C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27N3O8S

> <Major_Isotope_Mass>
421.151885824

> <ALogP>
-2.5885999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00793

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Allyl glycidyl ether

> <Precursor_SMILES>
C=CCOCC1CO1

> <Precursor_InChI>
InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2/t6-/m0/s1

> <Precursor_InChIKey>
LSWYGACWGAICNM-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
114.0680

$$$$
BTM00794
  CDK     01272321382D

 42 46  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -5.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -6.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -5.2510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    6.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    5.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    6.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8116    3.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4921    8.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 18 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 24 30  2  0  0  0  0 
 31 27  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H30O15/c28-6-8-4-10-14(24-21(35)19(33)17(31)13(7-29)40-24)9-2-1-3-12(16(9)18(32)15(10)11(30)5-8)41-27-23(37)20(34)22(36)25(42-27)26(38)39/h1-5,13-14,17,19-25,27-31,33-37H,6-7H2,(H,38,39)/t13-,14+,17-,19+,20?,21-,22?,23?,24+,25?,27?/m1/s1

> <InChIKey>
KLKAGRRKYVFZNN-OOGMJTHUSA-N

> <SMILES>
O=C1C2=C(O)C=C(CO)C=C2[C@@H]([C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C=4C1=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=CC4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H30O15

> <Major_Isotope_Mass>
594.15847026

> <ALogP>
-2.1306999999999983

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00794

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aloin A

> <Precursor_SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <Precursor_InChI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

> <Precursor_InChIKey>
AFHJQYHRLPMKHU-OSYMLPPYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.1263

$$$$
BTM00795
  CDK     01272321382D

 42 46  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -5.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -6.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -5.2510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278    5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1171    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 18 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 24 30  2  0  0  0  0 
 31  5  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H30O15/c28-6-8-4-10-14(24-21(35)19(33)17(31)13(7-29)40-24)9-2-1-3-11(30)15(9)18(32)16(10)12(5-8)41-27-23(37)20(34)22(36)25(42-27)26(38)39/h1-5,13-14,17,19-25,27-31,33-37H,6-7H2,(H,38,39)/t13-,14+,17-,19+,20?,21-,22?,23?,24+,25?,27?/m1/s1

> <InChIKey>
TZGQPENPWGRHKH-OOGMJTHUSA-N

> <SMILES>
O=C1C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(CO)C=C2[C@@H]([C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C=5C1=C(O)C=CC5

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H30O15

> <Major_Isotope_Mass>
594.1584702600001

> <ALogP>
-2.1306999999999983

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00795

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aloin A

> <Precursor_SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <Precursor_InChI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

> <Precursor_InChIKey>
AFHJQYHRLPMKHU-OSYMLPPYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.1263

$$$$
BTM00796
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -5.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -6.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -5.2510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -9.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -8.2506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -8.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -6.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 18 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 24 30  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O12S/c22-6-8-4-10-14(9-2-1-3-11(23)15(9)18(26)16(10)12(24)5-8)21-20(28)19(27)17(25)13(33-21)7-32-34(29,30)31/h1-5,13-14,17,19-25,27-28H,6-7H2,(H,29,30,31)/t13-,14+,17-,19+,20-,21+/m1/s1

> <InChIKey>
GGZCFNMBKWFWCA-OSYMLPPYSA-N

> <SMILES>
O=C1C2=C(O)C=C(CO)C=C2[C@@H]([C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)COS(O)(=O)=O)C=4C1=C(O)C=CC4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O12S

> <Major_Isotope_Mass>
498.08319714399994

> <ALogP>
-0.3773000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00796

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aloin A

> <Precursor_SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <Precursor_InChI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

> <Precursor_InChIKey>
AFHJQYHRLPMKHU-OSYMLPPYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.1263

$$$$
BTM00797
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -5.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -6.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -5.2510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -1.5006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7610   -2.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 18 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 24 30  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O12S/c22-6-13-17(25)19(27)20(28)21(33-13)14-9-2-1-3-11(23)15(9)18(26)16-10(14)4-8(5-12(16)24)7-32-34(29,30)31/h1-5,13-14,17,19-25,27-28H,6-7H2,(H,29,30,31)/t13-,14+,17-,19+,20-,21+/m1/s1

> <InChIKey>
XKRKLUGNSALVDP-OSYMLPPYSA-N

> <SMILES>
O=C1C2=C(O)C=C(COS(O)(=O)=O)C=C2[C@@H]([C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C=4C1=C(O)C=CC4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O12S

> <Major_Isotope_Mass>
498.083197144

> <ALogP>
-0.3773000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00797

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aloin A

> <Precursor_SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <Precursor_InChI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

> <Precursor_InChIKey>
AFHJQYHRLPMKHU-OSYMLPPYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.1263

$$$$
BTM00798
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -5.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -6.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -5.2510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -7.5012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -8.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -7.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 18 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 24 30  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O12S/c22-6-8-4-10-14(9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8)20-19(28)21(33-34(29,30)31)17(26)13(7-23)32-20/h1-5,13-14,17,19-26,28H,6-7H2,(H,29,30,31)/t13-,14+,17-,19+,20+,21+/m1/s1

> <InChIKey>
OFXJSBLXCDAXEU-AQVLKIODSA-N

> <SMILES>
O=C1C2=C(O)C=C(CO)C=C2[C@@H]([C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)OS(O)(=O)=O)CO)C=4C1=C(O)C=CC4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O12S

> <Major_Isotope_Mass>
498.083197144

> <ALogP>
-0.3773000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00798

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aloin A

> <Precursor_SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <Precursor_InChI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

> <Precursor_InChIKey>
AFHJQYHRLPMKHU-OSYMLPPYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.1263

$$$$
BTM00799
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -5.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -6.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -5.2510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.7510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -4.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 18 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 24 30  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O12S/c22-6-8-4-10-14(9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8)20-21(33-34(29,30)31)19(28)17(26)13(7-23)32-20/h1-5,13-14,17,19-26,28H,6-7H2,(H,29,30,31)/t13-,14+,17-,19+,20+,21-/m1/s1

> <InChIKey>
FGJIQBFUEIJZBS-ZBSNUZBOSA-N

> <SMILES>
O=C1C2=C(O)C=C(CO)C=C2[C@@H]([C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3OS(O)(=O)=O)O)CO)C=4C1=C(O)C=CC4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O12S

> <Major_Isotope_Mass>
498.083197144

> <ALogP>
-0.3773000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00799

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aloin A

> <Precursor_SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <Precursor_InChI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

> <Precursor_InChIKey>
AFHJQYHRLPMKHU-OSYMLPPYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.1263

$$$$
BTM00800
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -5.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -6.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0014   -7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -5.2510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2989   -3.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -9.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -8.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -6.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -8.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 11  1  0  0  0  0 
 12 11  1  1  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 18 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 24 30  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O12S/c22-6-8-4-10-14(9-2-1-3-11(24)15(9)17(26)16(10)12(25)5-8)21-19(28)18(27)20(13(7-23)32-21)33-34(29,30)31/h1-5,13-14,18-25,27-28H,6-7H2,(H,29,30,31)/t13-,14+,18-,19-,20-,21+/m1/s1

> <InChIKey>
NXDWHLPTSDCUEU-GAUQLOCNSA-N

> <SMILES>
O=C1C2=C(O)C=C(CO)C=C2[C@@H]([C@@H]3O[C@@H]([C@@H](OS(O)(=O)=O)[C@@H]([C@H]3O)O)CO)C=4C1=C(O)C=CC4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O12S

> <Major_Isotope_Mass>
498.083197144

> <ALogP>
-0.3773000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00800

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Aloin A

> <Precursor_SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <Precursor_InChI>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

> <Precursor_InChIKey>
AFHJQYHRLPMKHU-OSYMLPPYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
418.1263

$$$$
BTM00801
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.5981    5.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    7.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    7.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    9.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   10.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   11.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   12.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   13.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   11.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    3.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    4.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    7.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H35N3O7S/c1-2-3-5-10-17(14-28)22(16-8-6-4-7-9-16)35-15-19(23(32)26-13-21(30)31)27-20(29)12-11-18(25)24(33)34/h4,6-9,14,17-19,22H,2-3,5,10-13,15,25H2,1H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
KRZDFIBBVDYVQT-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H35N3O7S

> <Major_Isotope_Mass>
509.21957146

> <ALogP>
-1.936499999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00801

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Alpha-Amylcinnamaldehyde, (Z)-

> <Precursor_SMILES>
CCCCC\C(C=O)=C\C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-

> <Precursor_InChIKey>
HMKKIXGYKWDQSV-KAMYIIQDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1357

$$$$
BTM00802
  CDK     01272321382D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 16  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H22O10/c1-29-14-7-11(30-22-19(26)17(24)18(25)20(32-22)21(27)28)8-15-16(14)12(23)9-13(31-15)10-5-3-2-4-6-10/h2-8,13,17-20,22,24-26H,9H2,1H3,(H,27,28)/t13-,17?,18?,19?,20?,22?/m0/s1

> <InChIKey>
LHNHHAIQWBEICN-HXGZNJKZSA-N

> <SMILES>
O=C1C2=C(O[C@@H](C1)C3=CC=CC=C3)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C2OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H22O10

> <Major_Isotope_Mass>
446.12129690399996

> <ALogP>
1.2687000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00802

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Alpinetin

> <Precursor_SMILES>
COC1=C2C(=O)CC(OC2=CC(O)=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1

> <Precursor_InChIKey>
QQQCWVDPMPFUGF-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0892

$$$$
BTM00803
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
  1 16  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C10H20N5S/c1-6-11-8-13-9(12-7(2)3)15-10(14-8)16(4)5/h7H,6H2,1-5H3,(H2,11,12,13,14,15)/q+1

> <InChIKey>
MTIHZPCLYVVAOB-UHFFFAOYSA-N

> <SMILES>
[S+](C1=NC(=NC(=N1)NCC)NC(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H20N5S

> <Major_Isotope_Mass>
242.14394163999998

> <ALogP>
1.0044999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00803

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Ametryn

> <Precursor_SMILES>
CCNC1=NC(SC)=NC(NC(C)C)=N1

> <Precursor_InChI>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

> <Precursor_InChIKey>
RQVYBGPQFYCBGX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
227.1204

$$$$
BTM00804
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.6434    3.8218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    3.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    4.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    6.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    6.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 14  3  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O7S2/c1-2-3-4-5-18-12(20)21-11-8(15)6(13)7(14)9(19-11)10(16)17/h6-9,11,13-15H,2-5H2,1H3,(H,16,17)

> <InChIKey>
VKZBKCWXPQRAKM-UHFFFAOYSA-N

> <SMILES>
S=C(SC1C(C(O)C(C(O1)C(O)=O)O)O)OCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O7S2

> <Major_Isotope_Mass>
340.06504498

> <ALogP>
-0.8349999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00804

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Amylxanthane

> <Precursor_SMILES>
CCCCCOC(S)=S

> <Precursor_InChI>
InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)

> <Precursor_InChIKey>
QWENMOXLTHDKDL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0329

$$$$
BTM00805
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H27N3O7S3/c1-2-3-4-7-26-16(27)29-28-9-11(14(23)18-8-13(21)22)19-12(20)6-5-10(17)15(24)25/h10-11H,2-9,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
YAFRHHRVJGMYAW-UHFFFAOYSA-N

> <SMILES>
S=C(SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27N3O7S3

> <Major_Isotope_Mass>
469.10111320400006

> <ALogP>
-1.5502000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00805

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Amylxanthane

> <Precursor_SMILES>
CCCCCOC(S)=S

> <Precursor_InChI>
InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)

> <Precursor_InChIKey>
QWENMOXLTHDKDL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0329

$$$$
BTM00806
  CDK     01272321382D

 52 57  0  0  1  0  0  0  0  0999 V2000
    1.2713   -3.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    1.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261    3.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    3.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5602    3.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    5.2536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8237    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8021    7.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    5.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1602    3.7602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4684    3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7581    3.7922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8917    5.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3597    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1198    4.3218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1271    3.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4527    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1347    3.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3241    5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7006    4.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    6.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    7.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -3.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -5.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -6.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -5.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416   -6.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -3.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -8.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -8.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  6  0  0  0 
 29 32  1  6  0  0  0 
 29 33  1  1  0  0  0 
 33 34  1  0  0  0  0 
 23 35  1  1  0  0  0 
 20 36  1  1  0  0  0 
 36 37  1  0  0  0  0 
 16 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  3 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 41 40  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 43 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 50 52  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H36O20/c33-8-18-20(37)22(39)26(52-31-27(42)32(45,9-34)10-46-31)30(50-18)47-13-5-16-19(14(36)7-15(48-16)11-1-3-12(35)4-2-11)17(6-13)49-29-24(41)21(38)23(40)25(51-29)28(43)44/h1-7,18,20-27,29-31,33-35,37-42,45H,8-10H2,(H,43,44)/t18-,20-,21?,22+,23?,24?,25?,26-,27+,29?,30-,31+,32-/m1/s1

> <InChIKey>
KEFFRXCVAKXXSK-AJZWVNAZSA-N

> <SMILES>
O=C1C2=C(OC(=C1)C3=CC=C(O)C=C3)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O[C@@H]5OC[C@]([C@H]5O)(O)CO)O)CO)C=C2OC6OC(C(O)C(O)C6O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H36O20

> <Major_Isotope_Mass>
740.179993552

> <ALogP>
-1.7426

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00806

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Apiin

> <Precursor_SMILES>
[H][C@@]1(O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

> <Precursor_InChIKey>
NTDLXWMIWOECHG-YRCFQSNFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
564.1479

$$$$
BTM00807
  CDK     01272321382D

 52 57  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -3.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7015   -4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -5.7729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1301   -4.3432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5534   -3.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -6.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -8.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0118    3.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    5.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7623   -1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1644   -1.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 26 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  1  0  0  0 
 29 32  1  1  0  0  0 
 29 33  1  6  0  0  0 
 33 34  1  0  0  0  0 
 23 35  1  1  0  0  0 
 20 36  1  1  0  0  0 
 36 37  1  0  0  0  0 
 16 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  3 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 41 12  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 43 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 50 52  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H36O20/c33-8-18-20(37)22(39)26(52-31-27(42)32(45,9-34)10-46-31)30(50-18)48-13-5-14(35)19-15(36)7-16(49-17(19)6-13)11-1-3-12(4-2-11)47-29-24(41)21(38)23(40)25(51-29)28(43)44/h1-7,18,20-27,29-31,33-35,37-42,45H,8-10H2,(H,43,44)/t18-,20-,21?,22+,23?,24?,25?,26-,27+,29?,30-,31+,32-/m1/s1

> <InChIKey>
DWEWFZZEMGCHGV-AJZWVNAZSA-N

> <SMILES>
O=C1C2=C(OC(=C1)C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6OC[C@]([C@H]6O)(O)CO)O)CO)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H36O20

> <Major_Isotope_Mass>
740.179993552

> <ALogP>
-1.7426

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00807

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Apiin

> <Precursor_SMILES>
[H][C@@]1(O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

> <Precursor_InChIKey>
NTDLXWMIWOECHG-YRCFQSNFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
564.1479

$$$$
BTM00808
  CDK     01272321382D

 44 48  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -3.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7015   -4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -5.7729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1301   -4.3432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5534   -3.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -6.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -8.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0142    0.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7123    1.5246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7438    2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6722    2.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 26 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  1  0  0  0 
 29 32  1  1  0  0  0 
 29 33  1  6  0  0  0 
 33 34  1  0  0  0  0 
 23 35  1  1  0  0  0 
 20 36  1  1  0  0  0 
 36 37  1  0  0  0  0 
 16 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  3 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  2  0  0  0  0 
 42 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O17S/c27-9-26(34)10-38-25(23(26)33)43-22-21(32)20(31)18(8-39-44(35,36)37)42-24(22)40-13-5-14(29)19-15(30)7-16(41-17(19)6-13)11-1-3-12(28)4-2-11/h1-7,18,20-25,27-29,31-34H,8-10H2,(H,35,36,37)/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

> <InChIKey>
MZTVWAPPQOIPSM-YRCFQSNFSA-N

> <SMILES>
O=C1C2=C(OC(=C1)C3=CC=C(O)C=C3)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O[C@@H]5OC[C@]([C@H]5O)(O)CO)O)COS(O)(=O)=O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O17S

> <Major_Isotope_Mass>
644.104720436

> <ALogP>
0.010799999999997256

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00808

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Apiin

> <Precursor_SMILES>
[H][C@@]1(O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

> <Precursor_InChIKey>
NTDLXWMIWOECHG-YRCFQSNFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
564.1479

$$$$
BTM00809
  CDK     01272321382D

 44 48  0  0  1  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -3.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7015   -4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -5.7729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1301   -4.3432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5534   -3.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -6.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -8.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8186  -10.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997   -9.6325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504  -10.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -9.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
 26 25  1  6  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  1  0  0  0 
 29 32  1  1  0  0  0 
 29 33  1  6  0  0  0 
 33 34  1  0  0  0  0 
 23 35  1  1  0  0  0 
 20 36  1  1  0  0  0 
 36 37  1  0  0  0  0 
 16 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
  3 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  2  0  0  0  0 
 42 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28O17S/c27-8-18-20(31)21(32)22(43-25-23(33)26(34,9-38-25)10-39-44(35,36)37)24(42-18)40-13-5-14(29)19-15(30)7-16(41-17(19)6-13)11-1-3-12(28)4-2-11/h1-7,18,20-25,27-29,31-34H,8-10H2,(H,35,36,37)/t18-,20-,21+,22-,23+,24-,25+,26+/m1/s1

> <InChIKey>
KUJLRJZOIVXYAG-PCOFZURQSA-N

> <SMILES>
O=C1C2=C(OC(=C1)C3=CC=C(O)C=C3)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O[C@@H]5OC[C@]([C@H]5O)(O)COS(O)(=O)=O)O)CO)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28O17S

> <Major_Isotope_Mass>
644.104720436

> <ALogP>
0.010799999999997256

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00809

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Apiin

> <Precursor_SMILES>
[H][C@@]1(O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

> <Precursor_InChIKey>
NTDLXWMIWOECHG-YRCFQSNFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
564.1479

$$$$
BTM00810
  CDK     01272321382D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -1.9582    2.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    5.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    5.1509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6347    4.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    5.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    6.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    4.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2379    2.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    5.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8360    2.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    5.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    7.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    6.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723    7.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    9.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    8.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4288    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    2.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0292    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3262    2.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0374    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    5.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386    0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375   -0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -0.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  2  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 16 21  1  0  0  0  0 
 22 14  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H26N2O11/c1-31-19(30)11(7-9-5-3-2-4-6-9)22-17(27)10(21)8-12(23)32-20-15(26)13(24)14(25)16(33-20)18(28)29/h2-6,10-11,13-16,20,24-26H,7-8,21H2,1H3,(H,22,27)(H,28,29)/t10-,11-,13?,14?,15?,16?,20?/m0/s1

> <InChIKey>
SIRKLDUVZYPMHX-OXHWIELZSA-N

> <SMILES>
O=C(OC)[C@@H](NC(=O)[C@@H](N)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H26N2O11

> <Major_Isotope_Mass>
470.153659652

> <ALogP>
-1.9583000000000017

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00810

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aspartame

> <Precursor_SMILES>
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

> <Precursor_InChIKey>
IAOZJIPTCAWIRG-QWRGUYRKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
294.1215

$$$$
BTM00811
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -2.4975    3.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    4.6457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9975    5.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    5.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    4.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    7.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4975    8.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    7.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    8.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    9.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    4.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9975   11.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475    9.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9975    8.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7475    9.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975    8.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  2  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N3O6/c1-25-16(24)12(7-10-5-3-2-4-6-10)19-15(23)11(17)8-13(20)18-9-14(21)22/h2-6,11-12H,7-9,17H2,1H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12-/m0/s1

> <InChIKey>
FBXSUXVTRYFWGM-RYUDHWBXSA-N

> <SMILES>
O=C(OC)[C@@H](NC(=O)[C@@H](N)CC(=O)NCC(O)=O)CC1=CC=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N3O6

> <Major_Isotope_Mass>
351.143035392

> <ALogP>
-0.9927000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00811

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Aspartame

> <Precursor_SMILES>
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

> <Precursor_InChIKey>
IAOZJIPTCAWIRG-QWRGUYRKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
294.1215

$$$$
BTM00812
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2900    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -2.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    2.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    7.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    7.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    4.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)

> <InChIKey>
VHJPVKQXMOFZPM-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(OC(=O)C)C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O10

> <Major_Isotope_Mass>
356.07434671199997

> <ALogP>
-0.4634000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00812

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Aspirin

> <Precursor_SMILES>
CC(=O)OC1=C(C=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <Precursor_InChIKey>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM00813
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6728    3.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    4.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO5/c1-7(13)17-9-5-3-2-4-8(9)11(16)12-6-10(14)15/h2-5H,6H2,1H3,(H,12,16)(H,14,15)

> <InChIKey>
IINAFBNDYADFBI-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(OC(=O)C)C=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO5

> <Major_Isotope_Mass>
237.063722452

> <ALogP>
0.5021999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00813

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Aspirin

> <Precursor_SMILES>
CC(=O)OC1=C(C=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <Precursor_InChIKey>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM00814
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.9754    2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    2.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    1.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746    6.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246    7.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    7.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    7.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    4.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    4.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    3.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    6.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    7.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    8.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   10.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   11.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   10.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746    8.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2746    8.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246   10.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  1  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
 15 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)

> <InChIKey>
WDLCRTLULMGVMR-UHFFFAOYSA-N

> <SMILES>
C1(=NC(=NC(=N1)NCC)NC(C)C)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30N8O6S

> <Major_Isotope_Mass>
486.20090168

> <ALogP>
-1.4908000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00814

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Atrazine

> <Precursor_SMILES>
CCNC1=NC(NC(C)C)=NC(Cl)=N1

> <Precursor_InChI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <Precursor_InChIKey>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
215.0937

$$$$
BTM00815
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.0737    6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733    6.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723    6.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    8.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    9.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    8.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   10.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   11.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   12.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   10.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9715    6.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717    4.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2709    3.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2711    2.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7837    5.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7481    3.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589    3.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    4.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    8.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    6.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    6.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    4.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    6.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    6.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    6.0755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    4.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    6.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    6.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    4.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  1  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 20 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  ISO  1  14   2
M  ISO  1  15   2
M  ISO  1  16   2
M  ISO  1  17   2
M  ISO  1  18   2
M  END
> <InChI>
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/i1D3,4D2

> <InChIKey>
WDLCRTLULMGVMR-SGEUAGPISA-N

> <SMILES>
C1(=NC(=NC(=N1)NC(C)C)NC(C([2H])([2H])[2H])([2H])[2H])SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30N8O6S

> <Major_Isotope_Mass>
486.20090168

> <ALogP>
-1.4908000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00815

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Atrazine-d5

> <Precursor_SMILES>
[2H]C([2H])([2H])C([2H])([2H])NC1=NC(Cl)=NC(NC(C)C)=N1

> <Precursor_InChI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/i1D3,4D2

> <Precursor_InChIKey>
MXWJVTOOROXGIU-SGEUAGPISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
215.0937

$$$$
BTM00816
  CDK     01272321382D

 33 36  0  0  1  0  0  0  0  0999 V2000
    4.5400    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1100   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3182    6.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5635    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088    3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0635    5.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082    3.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495    5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    5.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8172    6.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    7.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3230    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0810    7.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 21  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H31NO9/c1-24-13-7-8-14(24)10-15(9-13)32-22(30)16(12-5-3-2-4-6-12)11-31-23-19(27)17(25)18(26)20(33-23)21(28)29/h2-6,13-20,23,25-27H,7-11H2,1H3,(H,28,29)/t13-,14+,15+,16?,17?,18?,19?,20?,23?

> <InChIKey>
WIFBYLWEGJIRPO-JUWFFQHRSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)C(C3=CC=CC=C3)COC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H31NO9

> <Major_Isotope_Mass>
465.19988157200004

> <ALogP>
-1.8426999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00816

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Atropine

> <Precursor_SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

> <Precursor_InChIKey>
RKUNBYITZUJHSG-SPUOUPEWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
289.1677

$$$$
BTM00817
  CDK     01272321382D

 25 27  0  0  1  0  0  0  0  0999 V2000
    4.0600    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3700   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8200    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    3.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705    5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23NO6S/c1-18-13-7-8-14(18)10-15(9-13)24-17(19)16(11-23-25(20,21)22)12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,21,22)/t13-,14+,15+,16?

> <InChIKey>
GMLBHJMTVBLXLJ-SPUOUPEWSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)C(C3=CC=CC=C3)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23NO6S

> <Major_Isotope_Mass>
369.124608456

> <ALogP>
-0.2467999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00817

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Atropine

> <Precursor_SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

> <Precursor_InChIKey>
RKUNBYITZUJHSG-SPUOUPEWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
289.1677

$$$$
BTM00818
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.6489   -1.8773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474    0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -2.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -4.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    2.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    2.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16NO8S/c14-7-8(15)10(12(17)18)21-11(9(7)16)13-22(19,20)6-4-2-1-3-5-6/h1-5,7-11,14-16H,13H2,(H,17,18)

> <InChIKey>
CUFRVKFWUHYTDY-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH2]C1OC(C(O)C(O)C1O)C(O)=O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16NO8S

> <Major_Isotope_Mass>
334.059662472

> <ALogP>
-1.1262999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00818

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonamide

> <Precursor_SMILES>
NS(=O)(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

> <Precursor_InChIKey>
KHBQMWCZKVMBLN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
157.0197

$$$$
BTM00819
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2997   -3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -6.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -6.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -0.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -2.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -5.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H23N2O10S/c1-17(14-12(20)10(18)11(19)13(27-14)15(21)22)28(23,24)9-5-7(25-2)6(16)4-8(9)26-3/h4-5,10-14,17-20H,16H2,1-3H3,(H,21,22)

> <InChIKey>
OPPGIWWBIPNTRY-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C)C1OC(C(O)C(O)C1O)C(O)=O)C2=C(OC)C=C(N)C(=C2)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H23N2O10S

> <Major_Isotope_Mass>
423.107340936

> <ALogP>
-1.5485999999999982

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00819

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-methyl-

> <Precursor_SMILES>
CNS(=O)(=O)C1=C(OC)C=C(N)C(OC)=C1

> <Precursor_InChI>
InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3

> <Precursor_InChIKey>
CISVVDNATRQDNU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0674

$$$$
BTM00820
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.5994   -7.5019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -8.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -8.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -9.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H22N2O10S/c1-16-28(23,24)9-5-7(25-2)6(4-8(9)26-3)17-14-12(20)10(18)11(19)13(27-14)15(21)22/h4-5,10-14,16-20H,1-3H3,(H,21,22)

> <InChIKey>
UHVPPSNTVXKMNW-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC)C1=C(OC)C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H22N2O10S

> <Major_Isotope_Mass>
422.099515904

> <ALogP>
-1.0955999999999981

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00820

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-methyl-

> <Precursor_SMILES>
CNS(=O)(=O)C1=C(OC)C=C(N)C(OC)=C1

> <Precursor_InChI>
InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3

> <Precursor_InChIKey>
CISVVDNATRQDNU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0674

$$$$
BTM00821
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16N2O5S/c1-7(14)13-8-5-10(18-4)11(6-9(8)17-3)19(15,16)12-2/h5-6,12H,1-4H3,(H,13,14)

> <InChIKey>
JLNVNBIAPMAEPN-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC)C1=C(OC)C=C(NC(=O)C)C(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16N2O5S

> <Major_Isotope_Mass>
288.077992612

> <ALogP>
0.3729000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00821

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-methyl-

> <Precursor_SMILES>
CNS(=O)(=O)C1=C(OC)C=C(N)C(OC)=C1

> <Precursor_InChI>
InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3

> <Precursor_InChIKey>
CISVVDNATRQDNU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0674

$$$$
BTM00821
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H16N2O5S/c1-7(14)13-8-5-10(18-4)11(6-9(8)17-3)19(15,16)12-2/h5-6,12H,1-4H3,(H,13,14)

> <InChIKey>
JLNVNBIAPMAEPN-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC)C1=C(OC)C=C(NC(=O)C)C(=C1)OC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H16N2O5S

> <Major_Isotope_Mass>
288.077992612

> <ALogP>
0.3729000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00821

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-methyl-

> <Precursor_SMILES>
CNS(=O)(=O)C1=C(OC)C=C(N)C(OC)=C1

> <Precursor_InChI>
InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3

> <Precursor_InChIKey>
CISVVDNATRQDNU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0674

$$$$
BTM00822
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.5987   -3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -4.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -1.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -3.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -4.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -2.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20NO8S/c20-13-14(21)16(18(23)24)27-17(15(13)22)19(11-7-3-1-4-8-11)28(25,26)12-9-5-2-6-10-12/h1-10,13-17,19-22H,(H,23,24)

> <InChIKey>
KAYRBPJJAQUBFK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C1=CC=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O)C3=CC=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20NO8S

> <Major_Isotope_Mass>
410.0909626

> <ALogP>
0.6799999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00822

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonanilide

> <Precursor_SMILES>
O=S(=O)(NC1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H

> <Precursor_InChIKey>
XAUGWFWQVYXATQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
233.0510

$$$$
BTM00823
  CDK     01272321382D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -5.1983   -1.4992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -1.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972   -0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    6.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    5.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885    6.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8116    3.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4921    8.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 23  1  0  0  0  0 
 18 24  2  0  0  0  0 
  6 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  5 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 30 21  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H23NO12S/c1-11-6-7-14(17(10-11)41(36,37)38)28-15-8-9-16(39-27-24(33)22(31)23(32)25(40-27)26(34)35)19-18(15)20(29)12-4-2-3-5-13(12)21(19)30/h2-10,22-25,27-28,31-33H,1H3,(H,34,35)(H,36,37,38)

> <InChIKey>
JLMFFTPAEDHXEG-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2=C3C(=O)C4=C(C=CC=C4)C(C3=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C2)=O)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H23NO12S

> <Major_Isotope_Mass>
585.094096176

> <ALogP>
2.5469000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00823

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 2-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]-5-methyl-

> <Precursor_SMILES>
CC1=CC(=C(NC2=CC=C(O)C3=C2C(=O)C2=CC=CC=C2C3=O)C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28)

> <Precursor_InChIKey>
XXQVCGHGQCAKKA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
409.0620

$$$$
BTM00824
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.5994   -7.5019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -6.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -3.0010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H13Cl2NO9S/c13-3-1-5(6(2-4(3)14)25(21,22)23)15-11-9(18)7(16)8(17)10(24-11)12(19)20/h1-2,7-11,15-18H,(H,19,20)(H,21,22,23)

> <InChIKey>
OTPXHJNVIYIIMD-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H13Cl2NO9S

> <Major_Isotope_Mass>
416.968807356

> <ALogP>
0.6039000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00824

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 2-amino-4,5-dichloro-

> <Precursor_SMILES>
NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)

> <Precursor_InChIKey>
AKLDPNVZTZIVFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.9367

$$$$
BTM00825
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.1970   -2.9097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.4095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -2.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H7Cl2NO4S/c1-4(12)11-7-2-5(9)6(10)3-8(7)16(13,14)15/h2-3H,1H3,(H,11,12)(H,13,14,15)

> <InChIKey>
XLPOWPWIBGTTHP-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C=C(NC(=O)C)C(=C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7Cl2NO4S

> <Major_Isotope_Mass>
282.947284064

> <ALogP>
2.0724

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00825

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 2-amino-4,5-dichloro-

> <Precursor_SMILES>
NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)

> <Precursor_InChIKey>
AKLDPNVZTZIVFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.9367

$$$$
BTM00825
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.1970   -2.9097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.4095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -2.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H7Cl2NO4S/c1-4(12)11-7-2-5(9)6(10)3-8(7)16(13,14)15/h2-3H,1H3,(H,11,12)(H,13,14,15)

> <InChIKey>
XLPOWPWIBGTTHP-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C=C(NC(=O)C)C(=C1)S(=O)(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H7Cl2NO4S

> <Major_Isotope_Mass>
282.947284064

> <ALogP>
2.0724

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00825

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 2-amino-4,5-dichloro-

> <Precursor_SMILES>
NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)

> <Precursor_InChIKey>
AKLDPNVZTZIVFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.9367

$$$$
BTM00826
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.5340    1.5674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    7.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    6.0682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6090    6.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    7.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    3.0682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    3.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    5.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7557    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21ClN4O9S2/c17-7-3-12(32(28,29)30)9(19)4-11(7)31-6-10(15(25)20-5-14(23)24)21-13(22)2-1-8(18)16(26)27/h3-4,8,10H,1-2,5-6,18-19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)(H,28,29,30)

> <InChIKey>
KWHFWPDDYVFJGQ-UHFFFAOYSA-N

> <SMILES>
ClC1=C(C=C(N)C(=C1)S(=O)(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21ClN4O9S2

> <Major_Isotope_Mass>
512.0438479320001

> <ALogP>
-1.5071999999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00826

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 2-amino-4,5-dichloro-

> <Precursor_SMILES>
NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)

> <Precursor_InChIKey>
AKLDPNVZTZIVFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.9367

$$$$
BTM00827
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -7.8332    3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346    0.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1332    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4322    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7314    0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4317    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1322    3.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7308    3.8187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7666    4.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6950    4.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0298    3.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    3.8194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    3.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    3.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    3.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    5.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    3.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    3.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    1.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    3.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    5.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    5.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    6.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    6.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    7.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    8.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    9.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21ClN4O9S2/c17-7-3-9(19)12(32(28,29)30)4-11(7)31-6-10(15(25)20-5-14(23)24)21-13(22)2-1-8(18)16(26)27/h3-4,8,10H,1-2,5-6,18-19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)(H,28,29,30)

> <InChIKey>
FCZWLMQVDZDWLO-UHFFFAOYSA-N

> <SMILES>
C1(=C(Cl)C=C(N)C(=C1)S(=O)(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21ClN4O9S2

> <Major_Isotope_Mass>
512.0438479320001

> <ALogP>
-1.5071999999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00827

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 2-amino-4,5-dichloro-

> <Precursor_SMILES>
NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)

> <Precursor_InChIKey>
AKLDPNVZTZIVFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.9367

$$$$
BTM00826
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.5340    1.5674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    7.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    6.0682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6090    6.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    7.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    3.0682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    3.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    5.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7557    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21ClN4O9S2/c17-7-3-12(32(28,29)30)9(19)4-11(7)31-6-10(15(25)20-5-14(23)24)21-13(22)2-1-8(18)16(26)27/h3-4,8,10H,1-2,5-6,18-19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)(H,28,29,30)

> <InChIKey>
KWHFWPDDYVFJGQ-UHFFFAOYSA-N

> <SMILES>
ClC1=C(C=C(N)C(=C1)S(=O)(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21ClN4O9S2

> <Major_Isotope_Mass>
512.0438479320001

> <ALogP>
-1.5071999999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00826

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0234

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 2-amino-4,5-dichloro-

> <Precursor_SMILES>
NC1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)

> <Precursor_InChIKey>
AKLDPNVZTZIVFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.9367

$$$$
BTM00828
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.2370   -2.9779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010   -4.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5361   -2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -2.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -2.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -2.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -4.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -5.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -5.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O9S/c13-5-3-4(24(20,21)22)1-2-6(5)14-11-9(17)7(15)8(16)10(23-11)12(18)19/h1-3,7-11,14-17H,13H2,(H,18,19)(H,20,21,22)

> <InChIKey>
DOUNKDSRSGCAOK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(N)=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O9S

> <Major_Isotope_Mass>
364.057651092

> <ALogP>
-1.5167000000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00828

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3,4-diamino-

> <Precursor_SMILES>
NC1=CC=C(C=C1N)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
FKSRSWQTEJTBMI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00829
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.9240   -3.5620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -2.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -4.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -4.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -3.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -6.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -6.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    0.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16N2O9S/c13-5-2-1-4(24(20,21)22)3-6(5)14-11-9(17)7(15)8(16)10(23-11)12(18)19/h1-3,7-11,14-17H,13H2,(H,18,19)(H,20,21,22)

> <InChIKey>
KWMHWLWHIBETOP-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=C(N)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16N2O9S

> <Major_Isotope_Mass>
364.057651092

> <ALogP>
-1.5167000000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00829

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3,4-diamino-

> <Precursor_SMILES>
NC1=CC=C(C=C1N)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
FKSRSWQTEJTBMI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00830
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-8-3-2-6(4-7(8)9)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
NZIVIINSSNSZQK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(N)=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.0361278

> <ALogP>
-0.04820000000000041

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00830

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3,4-diamino-

> <Precursor_SMILES>
NC1=CC=C(C=C1N)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
FKSRSWQTEJTBMI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00831
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-8-4-6(15(12,13)14)2-3-7(8)9/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
IHXVLJJNBKPGFM-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(NC(=O)C)=C(N)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.0361278

> <ALogP>
-0.04820000000000041

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00831

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3,4-diamino-

> <Precursor_SMILES>
NC1=CC=C(C=C1N)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
FKSRSWQTEJTBMI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00830
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-8-3-2-6(4-7(8)9)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
NZIVIINSSNSZQK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(N)=C(NC(=O)C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.0361278

> <ALogP>
-0.04820000000000041

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00830

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3,4-diamino-

> <Precursor_SMILES>
NC1=CC=C(C=C1N)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
FKSRSWQTEJTBMI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00831
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O4S/c1-5(11)10-8-4-6(15(12,13)14)2-3-7(8)9/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)

> <InChIKey>
IHXVLJJNBKPGFM-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(NC(=O)C)=C(N)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O4S

> <Major_Isotope_Mass>
230.0361278

> <ALogP>
-0.04820000000000041

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00831

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3,4-diamino-

> <Precursor_SMILES>
NC1=CC=C(C=C1N)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)

> <Precursor_InChIKey>
FKSRSWQTEJTBMI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.0255

$$$$
BTM00832
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.5843    7.7761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    9.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    7.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 17 13  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18N2O11S/c1-4(17)16-7-3-5(28(23,24)25)2-6(15)11(7)26-14-10(20)8(18)9(19)12(27-14)13(21)22/h2-3,8-10,12,14,18-20H,15H2,1H3,(H,16,17)(H,21,22)(H,23,24,25)

> <InChIKey>
LIABBQLDFOKZQW-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(NC(=O)C)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18N2O11S

> <Major_Isotope_Mass>
422.063130396

> <ALogP>
-2.1177999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00832

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy-

> <Precursor_SMILES>
CC(=O)NC1=CC(=CC(N)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)

> <Precursor_InChIKey>
SFUJTLIHMWZDTL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0310

$$$$
BTM00833
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.4400   -4.2358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -5.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -5.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -3.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    0.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -1.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -4.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -4.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -4.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -5.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    1.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18N2O11S/c1-4(17)15-6-2-5(28(24,25)26)3-7(8(6)18)16-13-11(21)9(19)10(20)12(27-13)14(22)23/h2-3,9-13,16,18-21H,1H3,(H,15,17)(H,22,23)(H,24,25,26)

> <InChIKey>
BHMDOHDBWNHGLO-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(NC(=O)C)=C(O)C(=C1)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18N2O11S

> <Major_Isotope_Mass>
422.06313039599996

> <ALogP>
-1.8134999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00833

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy-

> <Precursor_SMILES>
CC(=O)NC1=CC(=CC(N)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)

> <Precursor_InChIKey>
SFUJTLIHMWZDTL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0310

$$$$
BTM00834
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.0362   -2.5031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -2.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -2.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.2521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10N2O8S2/c1-4(11)10-7-3-5(19(12,13)14)2-6(9)8(7)18-20(15,16)17/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14)(H,15,16,17)

> <InChIKey>
KPNUWLZDOJKVQZ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC(NC(=O)C)=C(OS(O)(=O)=O)C(=C1)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10N2O8S2

> <Major_Isotope_Mass>
325.98785728

> <ALogP>
-0.7084000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00834

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy-

> <Precursor_SMILES>
CC(=O)NC1=CC(=CC(N)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)

> <Precursor_InChIKey>
SFUJTLIHMWZDTL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0310

$$$$
BTM00835
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N2O6S/c1-5(13)11-8-3-7(19(16,17)18)4-9(10(8)15)12-6(2)14/h3-4,15H,1-2H3,(H,11,13)(H,12,14)(H,16,17,18)

> <InChIKey>
BMKRAYRJWYRCBE-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O6S

> <Major_Isotope_Mass>
288.041607104

> <ALogP>
-0.3450000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00835

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy-

> <Precursor_SMILES>
CC(=O)NC1=CC(=CC(N)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)

> <Precursor_InChIKey>
SFUJTLIHMWZDTL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0310

$$$$
BTM00835
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12N2O6S/c1-5(13)11-8-3-7(19(16,17)18)4-9(10(8)15)12-6(2)14/h3-4,15H,1-2H3,(H,11,13)(H,12,14)(H,16,17,18)

> <InChIKey>
BMKRAYRJWYRCBE-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O6S

> <Major_Isotope_Mass>
288.041607104

> <ALogP>
-0.3450000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00835

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy-

> <Precursor_SMILES>
CC(=O)NC1=CC(=CC(N)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)

> <Precursor_InChIKey>
SFUJTLIHMWZDTL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
246.0310

$$$$
BTM00836
  CDK     01272321382D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977   -1.4985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7621   -2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337   -2.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0966   -0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925   -0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  9 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  4  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 20 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H22ClN7O9S2/c20-17-25-18(23-9-1-3-10(4-2-9)38(34,35)36)27-19(26-17)37-8-12(15(31)22-7-14(29)30)24-13(28)6-5-11(21)16(32)33/h1-4,11-12H,5-8,21H2,(H,22,31)(H,24,28)(H,29,30)(H,32,33)(H,34,35,36)(H,23,25,26,27)

> <InChIKey>
HZTDWNQIJWEQJB-UHFFFAOYSA-N

> <SMILES>
ClC1=NC(=NC(=N1)NC2=CC=C(S(=O)(=O)O)C=C2)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H22ClN7O9S2

> <Major_Isotope_Mass>
591.0608949640001

> <ALogP>
-0.2823000000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00836

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzenesulfonic acid, 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-

> <Precursor_SMILES>
OS(=O)(=O)C1=CC=C(NC2=NC(Cl)=NC(Cl)=N2)C=C1

> <Precursor_InChI>
InChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,16,17,18)(H,12,13,14,15)

> <Precursor_InChIKey>
JDBGDMZILOWAHV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
319.9537

$$$$
BTM00837
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2392    2.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    0.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    3.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    5.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    5.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    5.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)

> <InChIKey>
NLOPFVNXNMEEDI-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O8

> <Major_Isotope_Mass>
298.068867408

> <ALogP>
-0.3585

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00837

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <Precursor_InChIKey>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0367

$$$$
BTM00838
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6493    5.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    3.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    2.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

> <InChIKey>
QIAFMBKCNZACKA-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO3

> <Major_Isotope_Mass>
179.058243148

> <ALogP>
0.6071000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00838

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzoic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <Precursor_InChIKey>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0367

$$$$
BTM00839
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9056    4.0217    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    3.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    1.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    4.0032    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    3.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    4.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    3.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    4.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    5.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892    6.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    6.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H12I2O9/c14-3-1-4(11(19)20)9(5(15)2-3)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

> <InChIKey>
QTJZRYBNVVZKID-UHFFFAOYSA-N

> <SMILES>
IC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C(=O)O)=CC(=C1)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12I2O9

> <Major_Isotope_Mass>
565.857077964

> <ALogP>
0.7853000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00839

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzoic acid, 2-hydroxy-3,5-diiodo-

> <Precursor_SMILES>
OC(=O)C1=C(O)C(I)=CC(I)=C1

> <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

> <Precursor_InChIKey>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
389.8249

$$$$
BTM00840
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.9081    1.7616    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    3.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -2.7300    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    4.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    4.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    6.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    7.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    6.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    4.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    1.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H12I2O9/c14-3-1-4(6(16)5(15)2-3)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

> <InChIKey>
IHEMVFDVBSZCIC-UHFFFAOYSA-N

> <SMILES>
IC1=C(O)C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=CC(=C1)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12I2O9

> <Major_Isotope_Mass>
565.8570779639999

> <ALogP>
0.7853000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00840

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzoic acid, 2-hydroxy-3,5-diiodo-

> <Precursor_SMILES>
OC(=O)C1=C(O)C(I)=CC(I)=C1

> <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

> <Precursor_InChIKey>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
389.8249

$$$$
BTM00841
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H7I2NO4/c10-4-1-5(8(15)6(11)2-4)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

> <InChIKey>
VIBAHUIOWBFRFG-UHFFFAOYSA-N

> <SMILES>
IC1=C(O)C(C(=O)NCC(O)=O)=CC(=C1)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H7I2NO4

> <Major_Isotope_Mass>
446.846453704

> <ALogP>
1.7508999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00841

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzoic acid, 2-hydroxy-3,5-diiodo-

> <Precursor_SMILES>
OC(=O)C1=C(O)C(I)=CC(I)=C1

> <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

> <Precursor_InChIKey>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
389.8249

$$$$
BTM00842
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0183    1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    2.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    4.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    6.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    4.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)

> <InChIKey>
UDTQUOJQGJBORK-UHFFFAOYSA-N

> <SMILES>
O(CC1=CC=CC=C1)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O7

> <Major_Isotope_Mass>
284.089602852

> <ALogP>
-0.419199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00842

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzyl alcohol

> <Precursor_SMILES>
OCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <Precursor_InChIKey>
WVDDGKGOMKODPV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0575

$$$$
BTM00843
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.9875    2.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    2.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    2.9220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    4.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    4.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

> <InChIKey>
CZNJCCVKDVCRKF-UHFFFAOYSA-N

> <SMILES>
O(CC1=CC=CC=C1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H8O4S

> <Major_Isotope_Mass>
188.014329736

> <ALogP>
1.1767000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00843

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzyl alcohol

> <Precursor_SMILES>
OCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <Precursor_InChIKey>
WVDDGKGOMKODPV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0575

$$$$
BTM00844
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.5791    1.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    1.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947   -2.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952    4.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    6.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    4.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6922    2.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 18 13  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20O9/c21-14-15(22)17(18(24)25)29-20(16(14)23)28-13-9-5-4-8-12(13)19(26)27-10-11-6-2-1-3-7-11/h1-9,14-17,20-23H,10H2,(H,24,25)

> <InChIKey>
VFZWXQDIPMPRFU-UHFFFAOYSA-N

> <SMILES>
O=C(OCC1=CC=CC=C1)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20O9

> <Major_Isotope_Mass>
404.11073222

> <ALogP>
1.3360000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00844

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzyl salicylate

> <Precursor_SMILES>
OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

> <Precursor_InChIKey>
ZCTQGTTXIYCGGC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.0786

$$$$
BTM00845
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.3055    4.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    7.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    7.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    6.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    9.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    6.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    4.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0997    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    4.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    0.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    2.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
 20  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H25NO8/c1-23(11-13-6-3-2-4-7-13)12-16(24)14-8-5-9-15(10-14)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h2-10,17-20,22,25-27H,11-12H2,1H3,(H,28,29)

> <InChIKey>
XUPGJZZAJRAWCF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H25NO8

> <Major_Isotope_Mass>
431.15801676000007

> <ALogP>
1.2173000000000034

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00845

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzylphenylephrone

> <Precursor_SMILES>
CN(CC(=O)C1=CC(O)=CC=C1)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3

> <Precursor_InChIKey>
DWMWFFWZJCCKCS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
255.1259

$$$$
BTM00846
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.1968   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927   -8.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -8.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -7.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308   -0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5439    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 11  1  0  0  0  0 
M  CHG  1  11   1
M  END
> <InChI>
InChI=1S/C22H25NO8/c1-23(11-13-6-3-2-4-7-13,12-16(25)14-8-5-9-15(24)10-14)21-19(28)17(26)18(27)20(31-21)22(29)30/h2-10,17-21,26-28H,11-12H2,1H3,(H-,24,29,30)/p+1

> <InChIKey>
ZWRPWRSKJCEDEL-UHFFFAOYSA-O

> <SMILES>
O=C(C1=CC(O)=CC=C1)C[N+](CC2=CC=CC=C2)(C)C3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H26NO8

> <Major_Isotope_Mass>
432.16584179200004

> <ALogP>
-0.38849999999999696

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00846

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzylphenylephrone

> <Precursor_SMILES>
CN(CC(=O)C1=CC(O)=CC=C1)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3

> <Precursor_InChIKey>
DWMWFFWZJCCKCS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
255.1259

$$$$
BTM00845
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.3055    4.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    7.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    7.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    6.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    9.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    6.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    4.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0997    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    4.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    0.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    2.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
 20  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H25NO8/c1-23(11-13-6-3-2-4-7-13)12-16(24)14-8-5-9-15(10-14)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h2-10,17-20,22,25-27H,11-12H2,1H3,(H,28,29)

> <InChIKey>
XUPGJZZAJRAWCF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H25NO8

> <Major_Isotope_Mass>
431.15801676000007

> <ALogP>
1.2173000000000034

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00845

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzylphenylephrone

> <Precursor_SMILES>
CN(CC(=O)C1=CC(O)=CC=C1)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3

> <Precursor_InChIKey>
DWMWFFWZJCCKCS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
255.1259

$$$$
BTM00847
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.0060   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    0.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -2.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -2.9440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -4.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554   -4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -2.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0056   -2.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554   -4.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0051   -5.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994    2.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    0.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -0.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO5S/c1-17(11-13-6-3-2-4-7-13)12-16(18)14-8-5-9-15(10-14)22-23(19,20)21/h2-10H,11-12H2,1H3,(H,19,20,21)

> <InChIKey>
KSBVKIKUCWDKNM-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO5S

> <Major_Isotope_Mass>
335.082743644

> <ALogP>
2.6266999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00847

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Benzylphenylephrone

> <Precursor_SMILES>
CN(CC(=O)C1=CC(O)=CC=C1)CC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3

> <Precursor_InChIKey>
DWMWFFWZJCCKCS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
255.1259

$$$$
BTM00848
  CDK     01272321382D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.4259   -2.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -0.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605   -2.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -0.7421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8563   -1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4544   -1.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7523   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7500    0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0525   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3504   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6505   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6528   -2.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9484   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2486   -1.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9462    0.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1519    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4498    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8518    1.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    0.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H31N5O8S/c22-15(20(32)33)1-2-17(28)26-16(19(31)24-8-18(29)30)9-35-21(34)25-7-13-4-11-3-12(6-23-10-27)14(13)5-11/h11-16H,1-9,22H2,(H,24,31)(H,25,34)(H,26,28)(H,29,30)(H,32,33)

> <InChIKey>
RXYRIPXGYCQTJM-UHFFFAOYSA-N

> <SMILES>
O=C=NCC1C2C(CC(C1)C2)CNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H31N5O8S

> <Major_Isotope_Mass>
513.189333952

> <ALogP>
-4.655500000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00848

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Bicyclo[2.2.1]heptane, 2,6-bis(isocyanatomethyl)-

> <Precursor_SMILES>
[H]C12CC(CN=C=O)C([H])(C1)C(CN=C=O)C2

> <Precursor_InChI>
InChI=1S/C11H14N2O2/c14-6-12-4-9-1-8-2-10(5-13-7-15)11(9)3-8/h8-11H,1-5H2

> <Precursor_InChIKey>
FOLVZNOYNJFEBK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1055

$$$$
BTM00849
  CDK     01272321382D

 28 27  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H26ClN3O8S/c16-3-4-26-9-27-5-6-28-8-11(14(23)18-7-13(21)22)19-12(20)2-1-10(17)15(24)25/h10-11H,1-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
RLIFFMNSDDMDQJ-UHFFFAOYSA-N

> <SMILES>
C(COCOCCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H26ClN3O8S

> <Major_Isotope_Mass>
443.11291347199995

> <ALogP>
-2.1780999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00849

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Bis(2-chloroethoxy)methane

> <Precursor_SMILES>
ClCCOCOCCCl

> <Precursor_InChI>
InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2

> <Precursor_InChIKey>
NLXGURFLBLRZRO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.0057

$$$$
BTM00850
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.9404    5.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    4.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    5.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    6.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    9.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   10.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    8.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   10.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    8.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    6.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    6.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    8.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1849    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314    0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    2.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1849    4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    5.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -1.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H28O8/c1-10-5-14(6-11(2)16(10)24)9-15-7-12(3)20(13(4)8-15)30-23-19(27)17(25)18(26)21(31-23)22(28)29/h5-8,17-19,21,23-27H,9H2,1-4H3,(H,28,29)

> <InChIKey>
VBIBMLMNEGXBSD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H28O8

> <Major_Isotope_Mass>
432.178417856

> <ALogP>
3.667200000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00850

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Bis(3,5-dimethyl-4-hydroxyphenyl)methane

> <Precursor_SMILES>
CC1=CC(CC2=CC(C)=C(O)C(C)=C2)=CC(C)=C1O

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

> <Precursor_InChIKey>
AZZWZMUXHALBCQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.1463

$$$$
BTM00851
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0008    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0954   -2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0954   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3943   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3943   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -1.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -1.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H20O5S/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(13(4)8-15)22-23(19,20)21/h5-8,18H,9H2,1-4H3,(H,19,20,21)

> <InChIKey>
XAWYYJFUJHLQBF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H20O5S

> <Major_Isotope_Mass>
336.10314473999995

> <ALogP>
5.0766

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00851

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Bis(3,5-dimethyl-4-hydroxyphenyl)methane

> <Precursor_SMILES>
CC1=CC(CC2=CC(C)=C(O)C(C)=C2)=CC(C)=C1O

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

> <Precursor_InChIKey>
AZZWZMUXHALBCQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.1463

$$$$
BTM00852
  CDK     01272321382D

 26 25  0  0  0  0  0  0  0  0999 V2000
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H24ClN3O7S/c15-3-4-25-5-6-26-8-10(13(22)17-7-12(20)21)18-11(19)2-1-9(16)14(23)24/h9-10H,1-8,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
LRMBVBPKFMFEDT-UHFFFAOYSA-N

> <SMILES>
C(COCCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H24ClN3O7S

> <Major_Isotope_Mass>
413.10234878800003

> <ALogP>
-2.0294999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00852

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Bis(chloroethyl) ether

> <Precursor_SMILES>
ClCCOCCCl

> <Precursor_InChI>
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

> <Precursor_InChIKey>
ZNSMNVMLTJELDZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
141.9952

$$$$
BTM00853
  CDK     01272321382D

 41 40  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
 24 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H36N3O14PS/c1-13(2)21(32)36-6-8-38-40(34,35)39-9-7-37-22(33)14(3)11-41-12-16(19(29)24-10-18(27)28)25-17(26)5-4-15(23)20(30)31/h14-16H,1,4-12,23H2,2-3H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)(H,34,35)

> <InChIKey>
FWHDHXJTIPPNHR-UHFFFAOYSA-N

> <SMILES>
P(=O)(OCCOC(=O)C(=C)C)(OCCOC(=O)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H36N3O14PS

> <Major_Isotope_Mass>
629.165560462

> <ALogP>
-1.5889999999999993

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00853

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Bis(methacryloyloxyethyl) hydrogen phosphate

> <Precursor_SMILES>
CC(=C)C(=O)OCCOP(O)(=O)OCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C12H19O8P/c1-9(2)11(13)17-5-7-19-21(15,16)20-8-6-18-12(14)10(3)4/h1,3,5-8H2,2,4H3,(H,15,16)

> <Precursor_InChIKey>
NXBXJOWBDCQIHF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
322.0817

$$$$
BTM00854
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.4230    5.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    8.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    8.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    8.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    9.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    8.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    9.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933    9.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455   10.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   10.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    7.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    4.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    3.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133    1.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    4.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    2.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)

> <InChIKey>
KHZOXXYQSBJDHB-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H24O8

> <Major_Isotope_Mass>
404.147117728

> <ALogP>
2.1804

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00854

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Bisphenol A

> <Precursor_SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

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

> <Precursor_InChIKey>
IISBACLAFKSPIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1150

$$$$
BTM00855
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.6557   -4.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -5.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.4127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -4.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -2.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  2 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O5S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19)

> <InChIKey>
DOJJVTGTRZSDLJ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O5S

> <Major_Isotope_Mass>
308.071844612

> <ALogP>
3.589799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00855

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Bisphenol A

> <Precursor_SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

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

> <Precursor_InChIKey>
IISBACLAFKSPIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1150

$$$$
BTM00856
  CDK     01272321382D

 45 47  0  0  0  0  0  0  0  0999 V2000
   17.4807   14.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7307   13.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7307   11.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0297   10.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0297    9.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6987    8.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7010    7.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9938    6.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9741    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5004    5.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268    4.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0739    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5337    5.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0565    5.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    4.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6151    5.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    6.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1021    6.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5074    6.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0211    6.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2631    4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4425    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2843    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3225    8.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9807   14.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    3.9439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    3.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    2.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    0.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1640    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542    0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6054    3.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 10 20  1  0  0  0  0 
  9 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
  8 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
  1 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 28 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H41N3O10S/c1-31(2,19-3-7-21(8-4-19)42-15-23-16-43-23)20-5-9-22(10-6-20)44-17-24(14-35)45-18-26(29(39)33-13-28(37)38)34-27(36)12-11-25(32)30(40)41/h3-10,23-26,35H,11-18,32H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)(H,40,41)

> <InChIKey>
VDXNEKVVIYADQE-UHFFFAOYSA-N

> <SMILES>
O1C(COC2=CC=C(C(C3=CC=C(OCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C=C3)(C)C)C=C2)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H41N3O10S

> <Major_Isotope_Mass>
647.251265512

> <ALogP>
0.9450999999999998

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00856

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Bisphenol A diglycidyl ether

> <Precursor_SMILES>
CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

> <Precursor_InChI>
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

> <Precursor_InChIKey>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.1674

$$$$
BTM00857
  CDK     01272321382D

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.4073    0.3775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    1.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.2644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    5.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    5.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    5.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    5.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    4.2906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    5.5444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    4.3193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    7.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    8.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    9.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   10.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   11.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684   10.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    7.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   10.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   11.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    9.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18F6O8/c22-20(23,24)19(21(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(8-4-10)34-18-15(31)13(29)14(30)16(35-18)17(32)33/h1-8,13-16,18,28-31H,(H,32,33)

> <InChIKey>
UFFJVOVWHMUYPR-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18F6O8

> <Major_Isotope_Mass>
512.0905868560001

> <ALogP>
3.0925999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00857

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Bisphenol AF

> <Precursor_SMILES>
OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)(C(F)(F)F)C(F)(F)F

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

> <Precursor_InChIKey>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.0584

$$$$
BTM00858
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.7509    4.1890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    4.8575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    3.1922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -1.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -4.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    3.6056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    0.6987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    1.9309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -5.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.4127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -4.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -2.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 25 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H10F6O5S/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(8-4-10)26-27(23,24)25/h1-8,22H,(H,23,24,25)

> <InChIKey>
FPVYWHKBOZCLNC-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H10F6O5S

> <Major_Isotope_Mass>
416.01531374

> <ALogP>
4.502

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00858

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Bisphenol AF

> <Precursor_SMILES>
OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)(C(F)(F)F)C(F)(F)F

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

> <Precursor_InChIKey>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
336.0584

$$$$
BTM00859
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.1136    4.1245    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    4.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    5.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    2.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    2.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243    2.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -2.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360    2.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  CHG  1   3   1
M  CHG  1   5  -1
M  END
> <InChI>
InChI=1S/C9H14BrNO10/c10-9(1-12,11(18)19)2-20-8-5(15)3(13)4(14)6(21-8)7(16)17/h3-6,8,12-15H,1-2H2,(H,16,17)

> <InChIKey>
PSTGAILNKFPYGU-UHFFFAOYSA-N

> <SMILES>
BrC([N+](=O)[O-])(CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14BrNO10

> <Major_Isotope_Mass>
374.980107748

> <ALogP>
-1.1167999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00859

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Bronopol

> <Precursor_SMILES>
OCC(Br)(CO)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

> <Precursor_InChIKey>
LVDKZNITIUWNER-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.9480

$$$$
BTM00860
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.2320   -2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  9  1  0  0  0  0 
M  CHG  1   3   1
M  CHG  1   5  -1
M  END
> <InChI>
InChI=1S/C3H6BrNO7S/c4-3(1-6,5(7)8)2-12-13(9,10)11/h6H,1-2H2,(H,9,10,11)

> <InChIKey>
BIWGXACZUKSXPR-UHFFFAOYSA-N

> <SMILES>
BrC([N+](=O)[O-])(CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C3H6BrNO7S

> <Major_Isotope_Mass>
278.904834632

> <ALogP>
0.4791

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00860

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Bronopol

> <Precursor_SMILES>
OCC(Br)(CO)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

> <Precursor_InChIKey>
LVDKZNITIUWNER-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
198.9480

$$$$
BTM00861
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O10/c11-1-3(13)4(2-12)19-10-7(16)5(14)6(15)8(20-10)9(17)18/h3-8,10-16H,1-2H2,(H,17,18)

> <InChIKey>
ZBFLXVCUIVKOLT-UHFFFAOYSA-N

> <SMILES>
O(C(C(O)CO)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O10

> <Major_Isotope_Mass>
298.089996776

> <ALogP>
-3.5634999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00861

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butane-1,2,3,4-tetrol

> <Precursor_SMILES>
OCC(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00862
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O10/c11-1-3(12)4(13)2-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h3-8,10-16H,1-2H2,(H,17,18)

> <InChIKey>
YMVPKJLGIQTZKY-UHFFFAOYSA-N

> <SMILES>
OC(C(O)CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O10

> <Major_Isotope_Mass>
298.089996776

> <ALogP>
-3.5634999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00862

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butane-1,2,3,4-tetrol

> <Precursor_SMILES>
OCC(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00863
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O7S/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H,8,9,10)

> <InChIKey>
XLVYNRBMTCTMJY-UHFFFAOYSA-N

> <SMILES>
OC(C(O)CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O7S

> <Major_Isotope_Mass>
202.01472366

> <ALogP>
-1.9676000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00863

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Butane-1,2,3,4-tetrol

> <Precursor_SMILES>
OCC(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00864
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O7S/c5-1-3(7)4(2-6)11-12(8,9)10/h3-7H,1-2H2,(H,8,9,10)

> <InChIKey>
WIILAHMTELSYCS-UHFFFAOYSA-N

> <SMILES>
O(C(C(O)CO)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O7S

> <Major_Isotope_Mass>
202.01472366

> <ALogP>
-1.9676000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00864

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Butane-1,2,3,4-tetrol

> <Precursor_SMILES>
OCC(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2

> <Precursor_InChIKey>
UNXHWFMMPAWVPI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0579

$$$$
BTM00865
  CDK     01272321382D

 36 35  0  0  0  0  0  0  0  0999 V2000
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N3O10S/c1-13(2)21(32)34-8-4-5-9-35-22(33)14(3)11-36-12-16(19(29)24-10-18(27)28)25-17(26)7-6-15(23)20(30)31/h14-16H,1,4-12,23H2,2-3H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

> <InChIKey>
WPLPAYUYBDEQJS-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCCOC(=O)C(=C)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N3O10S

> <Major_Isotope_Mass>
533.20431532

> <ALogP>
-1.9407999999999979

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00865

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Butane-1,4-diyl bis(2-methylprop-2-enoate)

> <Precursor_SMILES>
CC(=C)C(=O)OCCCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3

> <Precursor_InChIKey>
XOJWAAUYNWGQAU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.1205

$$$$
BTM00866
  CDK     01272321382D

 36 38  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    3.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314    9.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    8.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    7.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    8.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    8.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   10.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   10.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   11.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8 16  1  0  0  0  0 
 17  2  1  1  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  6  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 20  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H35NO12/c1-10(2)23(32,11(3)34-21-18(28)16(26)17(27)19(36-21)20(29)30)22(31)33-9-13-5-7-24-8-6-14(15(13)24)35-12(4)25/h5,10-11,14-19,21,26-28,32H,6-9H2,1-4H3,(H,29,30)/t11-,14+,15+,16?,17?,18?,19?,21?,23-/m0/s1

> <InChIKey>
GXNMMQHLLKBIDT-JBONDLGNSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](OC(=O)C)CC2)[C@@](O)([C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H35NO12

> <Major_Isotope_Mass>
517.21592556

> <ALogP>
-2.5172999999999983

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00866

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3S)-

> <Precursor_SMILES>
CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

> <Precursor_InChIKey>
RKDOFSJTBIDAHX-OFSOMGBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
341.1838

$$$$
BTM00867
  CDK     01272321382D

 36 38  0  0  1  0  0  0  0  0999 V2000
    1.9512    3.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    7.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    7.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    9.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    8.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9267    9.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4967    9.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   10.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   11.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   10.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   10.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    2.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6757    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2170    4.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    2.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8 16  1  0  0  0  0 
 17  2  1  6  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 19 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 18  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H35NO12/c1-10(2)23(11(3)25,36-21-18(29)16(27)17(28)19(35-21)20(30)31)22(32)33-9-13-5-7-24-8-6-14(15(13)24)34-12(4)26/h5,10-11,14-19,21,25,27-29H,6-9H2,1-4H3,(H,30,31)/t11-,14+,15+,16?,17?,18?,19?,21?,23-/m0/s1

> <InChIKey>
BMKWLFXDEZEPDD-JBONDLGNSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](OC(=O)C)CC2)[C@@](OC3OC(C(O)=O)C(C(C3O)O)O)([C@@H](O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H35NO12

> <Major_Isotope_Mass>
517.21592556

> <ALogP>
-2.5172999999999983

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00867

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3S)-

> <Precursor_SMILES>
CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

> <Precursor_InChIKey>
RKDOFSJTBIDAHX-OFSOMGBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
341.1838

$$$$
BTM00868
  CDK     01272321382D

 28 29  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    3.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    9.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    7.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8 16  1  0  0  0  0 
 17  2  1  1  0  0  0 
 17 18  1  6  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  6  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H27NO9S/c1-10(2)17(21,11(3)27-28(22,23)24)16(20)25-9-13-5-7-18-8-6-14(15(13)18)26-12(4)19/h5,10-11,14-15,21H,6-9H2,1-4H3,(H,22,23,24)/t11-,14+,15+,17-/m0/s1

> <InChIKey>
BHOKAXPKJTXONE-OFSOMGBPSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](OC(=O)C)CC2)[C@@](O)([C@@H](OS(O)(=O)=O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H27NO9S

> <Major_Isotope_Mass>
421.140652444

> <ALogP>
-0.9214000000000022

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00868

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3S)-

> <Precursor_SMILES>
CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

> <Precursor_InChIKey>
RKDOFSJTBIDAHX-OFSOMGBPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
341.1838

$$$$
BTM00869
  CDK     01272321382D

 34 36  0  0  1  0  0  0  0  0999 V2000
    1.9512    3.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    7.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    7.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    9.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    8.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9267    9.4877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4967    9.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   10.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   10.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    2.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.7883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7753   -0.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2170    4.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    2.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  6  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  6  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35NO11/c1-10(2)22(11(3)31-4,34-20-17(27)15(25)16(26)18(33-20)19(28)29)21(30)32-9-12-5-7-23-8-6-13(24)14(12)23/h5,10-11,13-18,20,24-27H,6-9H2,1-4H3,(H,28,29)/t11-,13+,14-,15?,16?,17?,18?,20?,22+/m1/s1

> <InChIKey>
JKSRDEKNEWNDMR-YPHCVOGRSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@@H](O)CC2)[C@@](OC3OC(C(O)=O)C(C(C3O)O)O)([C@H](OC)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35NO11

> <Major_Isotope_Mass>
489.22101094

> <ALogP>
-2.4879000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00869

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-

> <Precursor_SMILES>
CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1

> <Precursor_InChIKey>
LMFKRLGHEKVMNT-UJDVCPFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
313.1889

$$$$
BTM00870
  CDK     01272321382D

 34 36  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085    5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    6.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  1  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35NO11/c1-10(2)22(30,11(3)31-4)21(29)32-9-12-5-7-23-8-6-13(14(12)23)33-20-17(26)15(24)16(25)18(34-20)19(27)28/h5,10-11,13-18,20,24-26,30H,6-9H2,1-4H3,(H,27,28)/t11-,13+,14-,15?,16?,17?,18?,20?,22+/m1/s1

> <InChIKey>
RKUKJFYJRFZZOE-YPHCVOGRSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)CC2)[C@@](O)([C@H](OC)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35NO11

> <Major_Isotope_Mass>
489.22101094000004

> <ALogP>
-2.4879000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00870

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-

> <Precursor_SMILES>
CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1

> <Precursor_InChIKey>
LMFKRLGHEKVMNT-UJDVCPFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
313.1889

$$$$
BTM00871
  CDK     01272321382D

 26 27  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 19  1  1  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H27NO8S/c1-10(2)16(19,11(3)23-4)15(18)24-9-12-5-7-17-8-6-13(14(12)17)25-26(20,21)22/h5,10-11,13-14,19H,6-9H2,1-4H3,(H,20,21,22)/t11-,13+,14-,16+/m1/s1

> <InChIKey>
WNRLVVANFISMAJ-UJDVCPFMSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@@H](OS(O)(=O)=O)CC2)[C@@](O)([C@H](OC)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27NO8S

> <Major_Isotope_Mass>
393.1457378240001

> <ALogP>
-0.8919999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00871

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-

> <Precursor_SMILES>
CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1

> <Precursor_InChIKey>
LMFKRLGHEKVMNT-UJDVCPFMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
313.1889

$$$$
BTM00872
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H29N3O8S/c1-2-3-7-28-15(24)6-8-29-10-12(16(25)19-9-14(22)23)20-13(21)5-4-11(18)17(26)27/h11-12H,2-10,18H2,1H3,(H,19,25)(H,20,21)(H,22,23)(H,26,27)

> <InChIKey>
SYPDUMXMQDNJOC-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCC)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H29N3O8S

> <Major_Isotope_Mass>
435.167535888

> <ALogP>
-3.2238999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00872

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl acrylate

> <Precursor_SMILES>
CCCCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3

> <Precursor_InChIKey>
CQEYYJKEWSMYFG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
128.0837

$$$$
BTM00873
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5597    3.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    2.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    3.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    4.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    7.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    7.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    7.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    4.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    5.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H28O9/c1-4-5-21-6-8(2)22-7-9(3)23-15-12(18)10(16)11(17)13(24-15)14(19)20/h8-13,15-18H,4-7H2,1-3H3,(H,19,20)

> <InChIKey>
WJVQLGFPIVNBLL-UHFFFAOYSA-N

> <SMILES>
O(C(COCCC)C)CC(OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H28O9

> <Major_Isotope_Mass>
352.173332476

> <ALogP>
-2.6132999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00873

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl dipropasol solvent

> <Precursor_SMILES>
CCCOCC(C)OCC(C)O

> <Precursor_InChI>
InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3

> <Precursor_InChIKey>
WEZPLQKRXDBPEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
176.1412

$$$$
BTM00874
  CDK     01272321382D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H20O6S/c1-4-5-13-6-8(2)14-7-9(3)15-16(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)

> <InChIKey>
MPEZOPBTHKQYDM-UHFFFAOYSA-N

> <SMILES>
O(C(COCCC)C)CC(OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H20O6S

> <Major_Isotope_Mass>
256.09805936

> <ALogP>
-1.0174000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00874

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl dipropasol solvent

> <Precursor_SMILES>
CCCOCC(C)OCC(C)O

> <Precursor_InChI>
InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3

> <Precursor_InChIKey>
WEZPLQKRXDBPEP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
176.1412

$$$$
BTM00875
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.2620   -1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1493    0.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519   -1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1530   -2.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0307    2.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7364    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    2.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7459    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4511   -0.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4500   -1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7449   -2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7550   -3.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0583   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3644   -2.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0409   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3332    0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-15-11(22)9(20)12(6(5-17)26-15)27-16-10(21)7(18)8(19)13(28-16)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)

> <InChIKey>
ZEMUAYFQNLDLSB-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCC)C(O)C(O)C(C1CO)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O12

> <Major_Isotope_Mass>
412.15807633599997

> <ALogP>
-4.364999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00875

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl hexopyranoside

> <Precursor_SMILES>
CCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3

> <Precursor_InChIKey>
BZANQLIRVMZFOS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.1259

$$$$
BTM00876
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.9207    1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    4.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    6.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    2.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    4.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 15  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-15-11(21)8(18)7(17)6(27-15)5-26-16-12(22)9(19)10(20)13(28-16)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)

> <InChIKey>
GZIBNIAGCKOTSK-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCC)C(O)C(O)C(C1COC2OC(C(O)=O)C(C(C2O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O12

> <Major_Isotope_Mass>
412.15807633599997

> <ALogP>
-4.364999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00876

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl hexopyranoside

> <Precursor_SMILES>
CCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3

> <Precursor_InChIKey>
BZANQLIRVMZFOS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.1259

$$$$
BTM00877
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.1802    4.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    2.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7035    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    3.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    2.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    5.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    6.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    7.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    5.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    7.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    6.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    7.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    4.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    2.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    5.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-15-11(22)12(7(18)6(5-17)26-15)27-16-10(21)8(19)9(20)13(28-16)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)

> <InChIKey>
OVXWYNGIPVTVGS-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCC)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(C1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O12

> <Major_Isotope_Mass>
412.15807633599997

> <ALogP>
-4.364999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00877

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl hexopyranoside

> <Precursor_SMILES>
CCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3

> <Precursor_InChIKey>
BZANQLIRVMZFOS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.1259

$$$$
BTM00878
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.6092    0.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    2.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    4.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    2.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991   -0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    4.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7912    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    4.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    7.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    8.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7912    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922    7.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  9  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-16-13(9(20)7(18)6(5-17)26-16)28-15-11(22)8(19)10(21)12(27-15)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)

> <InChIKey>
MRIMVLHFHPSSHY-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCC)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(C1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O12

> <Major_Isotope_Mass>
412.15807633599997

> <ALogP>
-4.364999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00878

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl hexopyranoside

> <Precursor_SMILES>
CCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3

> <Precursor_InChIKey>
BZANQLIRVMZFOS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.1259

$$$$
BTM00879
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3072    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.7828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H20O9S/c1-2-3-4-17-10-9(13)8(12)7(11)6(19-10)5-18-20(14,15)16/h6-13H,2-5H2,1H3,(H,14,15,16)

> <InChIKey>
DLRHQGLNQCFMHJ-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCC)C(O)C(O)C(C1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H20O9S

> <Major_Isotope_Mass>
316.08280321999996

> <ALogP>
-2.7690999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00879

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl hexopyranoside

> <Precursor_SMILES>
CCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3

> <Precursor_InChIKey>
BZANQLIRVMZFOS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.1259

$$$$
BTM00880
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9218    0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O9/c1-2-3-4-19-6(13)5-20-12-9(16)7(14)8(15)10(21-12)11(17)18/h7-10,12,14-16H,2-5H2,1H3,(H,17,18)

> <InChIKey>
ZTDNLGSWZDIVGV-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCC)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O9

> <Major_Isotope_Mass>
308.11073222

> <ALogP>
-2.9109999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00880

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl hydroxyacetate

> <Precursor_SMILES>
CCCCOC(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3

> <Precursor_InChIKey>
VFGRALUHHHDIQI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00881
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O6S/c1-2-3-4-11-6(7)5-12-13(8,9)10/h2-5H2,1H3,(H,8,9,10)

> <InChIKey>
KWVFNZATVAWCKW-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCC)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O6S

> <Major_Isotope_Mass>
212.03545910399998

> <ALogP>
-1.3151

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00881

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl hydroxyacetate

> <Precursor_SMILES>
CCCCOC(=O)CO

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3

> <Precursor_InChIKey>
VFGRALUHHHDIQI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM00882
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H31N3O8S/c1-3-4-7-29-18(28)11(2)9-30-10-13(16(25)20-8-15(23)24)21-14(22)6-5-12(19)17(26)27/h11-13H,3-10,19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
PSRKWRPPDDDCLI-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H31N3O8S

> <Major_Isotope_Mass>
449.18318595200003

> <ALogP>
-2.9638999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00882

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Butyl methacrylate

> <Precursor_SMILES>
CCCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3

> <Precursor_InChIKey>
SOGAXMICEFXMKE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0993

$$$$
BTM00883
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.3018    1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    3.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075   -1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    4.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    3.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085    6.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O7/c1-10-8-11(20(2,3)4)16(12(9-10)21(5,6)7)27-19-15(24)13(22)14(23)17(28-19)18(25)26/h8-9,13-15,17,19,22-24H,1-7H3,(H,25,26)

> <InChIKey>
OMOIRWCRUOTRAW-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O7

> <Major_Isotope_Mass>
396.214803364

> <ALogP>
3.174800000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00883

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butylated hydroxytoluene

> <Precursor_SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <Precursor_InChIKey>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.1827

$$$$
BTM00884
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O4S/c1-10-8-11(14(2,3)4)13(19-20(16,17)18)12(9-10)15(5,6)7/h8-9H,1-7H3,(H,16,17,18)

> <InChIKey>
LSJVEKHJTJZYMY-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O4S

> <Major_Isotope_Mass>
300.13953024799997

> <ALogP>
4.584200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00884

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Butylated hydroxytoluene

> <Precursor_SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <Precursor_InChIKey>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.1827

$$$$
BTM00885
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.6243    3.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    5.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    4.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    5.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    4.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0973    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    7.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    7.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    7.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    7.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    7.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    5.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192    4.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122    7.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    9.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    3.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    2.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22O9/c1-2-3-8-24-16(23)9-4-6-10(7-5-9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h4-7,11-14,17-20H,2-3,8H2,1H3,(H,21,22)

> <InChIKey>
GZCNKLAIZRKKTB-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22O9

> <Major_Isotope_Mass>
370.126382284

> <ALogP>
-0.8628999999999984

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00885

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Butylparaben

> <Precursor_SMILES>
CCCCOC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <Precursor_InChIKey>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0942

$$$$
BTM00886
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.5946   -1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    2.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055    2.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    2.0919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O6S/c1-2-3-8-16-11(12)9-4-6-10(7-5-9)17-18(13,14)15/h4-7H,2-3,8H2,1H3,(H,13,14,15)

> <InChIKey>
RTDRRMSJUPQKMS-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O6S

> <Major_Isotope_Mass>
274.051109168

> <ALogP>
0.5464999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00886

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Butylparaben

> <Precursor_SMILES>
CCCCOC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <Precursor_InChIKey>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0942

$$$$
BTM00887
  CDK     01272321382D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.6006   -6.0006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -7.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962  -10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -3.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969   -6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968   -3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 22 27  1  0  0  0  0 
 17 28  2  0  0  0  0 
  7 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H28N2O11S/c29-19-12-8-4-5-9-13(12)20(30)17-16(19)14(27-11-6-2-1-3-7-11)10-15(40(36,37)38)18(17)28-25-23(33)21(31)22(32)24(39-25)26(34)35/h4-5,8-11,21-25,27-28,31-33H,1-3,6-7H2,(H,34,35)(H,36,37,38)

> <InChIKey>
HFBPXBSGEYZARK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=3C(=O)C4=C(C=CC=C4)C(C3C(=C1)NC5CCCCC5)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H28N2O11S

> <Major_Isotope_Mass>
576.141380716

> <ALogP>
-1.7031000000000007

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00887

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Acid Blue 62 parent

> <Precursor_SMILES>
NC1=C(C=C(NC2CCCCC2)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H20N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27)

> <Precursor_InChIKey>
GMBNNHLANOGOAU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
400.1092

$$$$
BTM00888
  CDK     01272321382D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -5.1989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 22 27  1  0  0  0  0 
 17 28  2  0  0  0  0 
  7 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H22N2O6S/c1-12(25)23-20-17(31(28,29)30)11-16(24-13-7-3-2-4-8-13)18-19(20)22(27)15-10-6-5-9-14(15)21(18)26/h5-6,9-11,13,24H,2-4,7-8H2,1H3,(H,23,25)(H,28,29,30)

> <InChIKey>
KMRKVZLZENRWFQ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(NC(=O)C)C=2C(=O)C3=C(C=CC=C3)C(C2C(=C1)NC4CCCCC4)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H22N2O6S

> <Major_Isotope_Mass>
442.119857424

> <ALogP>
-0.23460000000000153

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00888

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Acid Blue 62 parent

> <Precursor_SMILES>
NC1=C(C=C(NC2CCCCC2)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C20H20N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27)

> <Precursor_InChIKey>
GMBNNHLANOGOAU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
400.1092

$$$$
BTM00889
  CDK     01272321382D

 60 61  0  0  0  0  0  0  0  0999 V2000
   -3.8970    3.7510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -7.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7957   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0937    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9917    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6929    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3936    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0948    0.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6934   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3946   -1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9927   -1.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2915   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5907   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8895   -0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5912   -2.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6919    3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2900    3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2895    5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5883    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8876    5.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5879    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8867    8.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2886    8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 13 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 31 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
  2 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 35  1  0  0  0  0 
 42 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  2  0  0  0  0 
 41 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  2  0  0  0  0 
M  CHG  1  32   1
M  CHG  1  34  -1
M  CHG  1  38   1
M  CHG  1  40  -1
M  END
> <InChI>
InChI=1S/C33H42ClN9O16S/c1-16(44)37-21-12-24(41(7-9-58-17(2)45)8-10-59-18(3)46)26(57-4)13-22(21)39-40-29-19(34)11-25(42(53)54)31(30(29)43(55)56)60-15-23(32(50)36-14-28(48)49)38-27(47)6-5-20(35)33(51)52/h11-13,19-20,23,31H,5-10,14-15,35H2,1-4H3,(H,36,50)(H,37,44)(H,38,47)(H,48,49)(H,51,52)/b40-39+

> <InChIKey>
SRUSWFPWLYLEPQ-XQQUEIPISA-N

> <SMILES>
ClC1C(N=NC2=C(NC(=O)C)C=C(N(CCOC(=O)C)CCOC(=O)C)C(=C2)OC)=C([N+](=O)[O-])C(C(=C1)[N+](=O)[O-])SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H42ClN9O16S

> <Major_Isotope_Mass>
887.215874944

> <ALogP>
0.3786999999999954

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00889

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0237

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Disperse Blue 79:2

> <Precursor_SMILES>
COC1=CC(N=NC2=C(C=C(C=C2Cl)[N+]([O-])=O)[N+]([O-])=O)=C(NC(C)=O)C=C1N(CCOC(C)=O)CCOC(C)=O

> <Precursor_InChI>
InChI=1S/C23H25ClN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)

> <Precursor_InChIKey>
VRTQJBZLCYJJCI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
580.1320

$$$$
BTM00890
  CDK     01272321382D

 60 61  0  0  0  0  0  0  0  0999 V2000
   -3.8970    3.7510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -7.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7957   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0937    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    8.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    6.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    5.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    7.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    9.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   10.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   12.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933   12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    6.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6913    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    9.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5885    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8875    8.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5885    6.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  4  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 13 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  3 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 31 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 37  1  0  0  0  0 
  2 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 37  1  0  0  0  0 
 42 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 49 51  2  0  0  0  0 
 41 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 52 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 56 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 58 60  2  0  0  0  0 
M  CHG  1  32   1
M  CHG  1  34  -1
M  CHG  1  38   1
M  CHG  1  40  -1
M  END
> <InChI>
InChI=1S/C33H42ClN9O16S/c1-16(44)37-20-11-23(41(7-9-58-17(2)45)8-10-59-18(3)46)26(57-4)12-21(20)39-40-30-24(42(53)54)13-25(43(55)56)31(29(30)34)60-15-22(32(50)36-14-28(48)49)38-27(47)6-5-19(35)33(51)52/h11-13,19,22,24,31H,5-10,14-15,35H2,1-4H3,(H,36,50)(H,37,44)(H,38,47)(H,48,49)(H,51,52)/b40-39+

> <InChIKey>
UZTROOWORQRMGW-XQQUEIPISA-N

> <SMILES>
ClC1=C(N=NC2=C(NC(=O)C)C=C(N(CCOC(=O)C)CCOC(=O)C)C(=C2)OC)C([N+](=O)[O-])C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[N+](=O)[O-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H42ClN9O16S

> <Major_Isotope_Mass>
887.215874944

> <ALogP>
0.3377999999999973

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00890

> <Reaction>
GSH-conjugation of benzene substituted with an electron donating group

> <Reaction_ID>
BTMR0237

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Disperse Blue 79:2

> <Precursor_SMILES>
COC1=CC(N=NC2=C(C=C(C=C2Cl)[N+]([O-])=O)[N+]([O-])=O)=C(NC(C)=O)C=C1N(CCOC(C)=O)CCOC(C)=O

> <Precursor_InChI>
InChI=1S/C23H25ClN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)

> <Precursor_InChIKey>
VRTQJBZLCYJJCI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
580.1320

$$$$
BTM00891
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -7.8304   -5.1412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8580   -3.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7863   -3.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1348   -5.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -5.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -5.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -7.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -8.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -7.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -8.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -9.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329  -10.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306  -10.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -8.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -8.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -7.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -9.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -8.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -7.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -8.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0279   -7.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -9.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273  -10.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290  -11.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -5.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284   -5.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   -5.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  4  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H19N3O9S/c22-13-14(23)16(18(25)26)30-17(15(13)24)19-9-1-3-10(4-2-9)20-21-11-5-7-12(8-6-11)31(27,28)29/h1-8,13-17,19,22-24H,(H,25,26)(H,27,28,29)/b21-20+

> <InChIKey>
OUWXYIWTRDMTAR-QZQOTICOSA-N

> <SMILES>
S(=O)(=O)(O)C1=CC=C(N=NC2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H19N3O9S

> <Major_Isotope_Mass>
453.084200188

> <ALogP>
1.6362999999999994

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00891

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Food Yellow 6

> <Precursor_SMILES>
NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)

> <Precursor_InChIKey>
PPVRMPPLECDING-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.0521

$$$$
BTM00892
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.4955   -2.2244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5351   -3.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635   -3.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7921   -1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    0.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    2.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    2.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  4  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H13N3O4S/c1-10(18)15-11-2-4-12(5-3-11)16-17-13-6-8-14(9-7-13)22(19,20)21/h2-9H,1H3,(H,15,18)(H,19,20,21)/b17-16+

> <InChIKey>
GJYLSBPSWKXSID-WUKNDPDISA-N

> <SMILES>
S(=O)(=O)(O)C1=CC=C(N=NC2=CC=C(NC(=O)C)C=C2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H13N3O4S

> <Major_Isotope_Mass>
319.06267689599997

> <ALogP>
3.1047999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00892

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Food Yellow 6

> <Precursor_SMILES>
NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)

> <Precursor_InChIKey>
PPVRMPPLECDING-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.0521

$$$$
BTM00892
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.4955   -2.2244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5351   -3.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635   -3.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7921   -1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    0.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    2.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    2.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  4  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  5 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H13N3O4S/c1-10(18)15-11-2-4-12(5-3-11)16-17-13-6-8-14(9-7-13)22(19,20)21/h2-9H,1H3,(H,15,18)(H,19,20,21)/b17-16+

> <InChIKey>
GJYLSBPSWKXSID-WUKNDPDISA-N

> <SMILES>
S(=O)(=O)(O)C1=CC=C(N=NC2=CC=C(NC(=O)C)C=C2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H13N3O4S

> <Major_Isotope_Mass>
319.06267689599997

> <ALogP>
3.1047999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00892

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Food Yellow 6

> <Precursor_SMILES>
NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)

> <Precursor_InChIKey>
PPVRMPPLECDING-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.0521

$$$$
BTM00893
  CDK     01272321382D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -3.9004   -3.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -1.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987   -2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -4.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027   -6.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7930   -4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0923   -3.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0972   -2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7980   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006    0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    2.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    4.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    6.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    6.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    8.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    8.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    9.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    5.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    4.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    6.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    5.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902    2.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    5.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    7.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    3.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  4  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 21 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 18 26  1  0  0  0  0 
 15 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 27 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 12 33  2  0  0  0  0 
 34 14  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H28N4O10/c1-43-21-9-5-4-8-20(21)33-29(40)19-14-16-6-2-3-7-18(16)22(35-34-17-12-10-15(11-13-17)28(32)39)26(19)44-31-25(38)23(36)24(37)27(45-31)30(41)42/h2-14,23-25,27,31,36-38H,1H3,(H2,32,39)(H,33,40)(H,41,42)/b35-34+

> <InChIKey>
ANDMAYWUXKDHNS-XAHDOWKMSA-N

> <SMILES>
O=C(NC1=C(OC)C=CC=C1)C=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=C(N=NC4=CC=C(C(=O)N)C=C4)C5=CC=CC=C5C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H28N4O10

> <Major_Isotope_Mass>
616.180543096

> <ALogP>
3.6847000000000008

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00893

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Pigment Red 266

> <Precursor_SMILES>
COC1=C(NC(=O)C2=C(O)C(N=NC3=CC=C(C=C3)C(N)=O)=C3C=CC=CC3=C2)C=CC=C1

> <Precursor_InChI>
InChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)

> <Precursor_InChIKey>
HULNYTPFPARJMG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
440.1484

$$$$
BTM00894
  CDK     01272321382D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2990    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    5.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    3.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 13 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 10  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <InChI>
InChI=1S/C23H21N3O9/c1-11-6-8-14(15(10-11)26(32)33)24-25-17-13-5-3-2-4-12(13)7-9-16(17)34-23-20(29)18(27)19(28)21(35-23)22(30)31/h2-10,18-21,23,27-29H,1H3,(H,30,31)/b25-24+

> <InChIKey>
UDHNNUCUAZYDHK-OCOZRVBESA-N

> <SMILES>
O=[N+]([O-])C1=C(N=NC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=4C2=CC=CC4)C=CC(=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H21N3O9

> <Major_Isotope_Mass>
483.12777925200004

> <ALogP>
4.407399999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00894

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Pigment Red 3

> <Precursor_SMILES>
CC1=CC(=C(C=C1)N=NC1=C2C=CC=CC2=CC=C1O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3

> <Precursor_InChIKey>
ZLFVRXUOSPRRKQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
307.0956

$$$$
BTM00895
  CDK     01272321382D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2958   -3.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    2.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    4.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976    1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    3.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6495    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9587   -1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680   -3.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9457    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2476    0.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9401    2.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  4  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 17 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 22 27  2  0  0  0  0 
  3 28  1  0  0  0  0 
 29 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H21ClN2O12S/c1-9-6-15(40(35,36)37)14(8-13(9)25)26-27-16-11-5-3-2-4-10(11)7-12(22(31)32)20(16)38-24-19(30)17(28)18(29)21(39-24)23(33)34/h2-8,17-19,21,24,28-30H,1H3,(H,31,32)(H,33,34)(H,35,36,37)/b27-26+

> <InChIKey>
AOZDFMMISIAJPE-CYYJNZCTSA-N

> <SMILES>
ClC1=C(C=C(S(=O)(=O)O)C(=C1)N=NC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C(=O)O)=CC=4C2=CC=CC4)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H21ClN2O12S

> <Major_Isotope_Mass>
596.0503727920001

> <ALogP>
3.5291

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00895

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Pigment Red 48

> <Precursor_SMILES>
CC1=CC(=C(C=C1Cl)N=NC1=C2C=CC=CC2=CC(C(O)=O)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)

> <Precursor_InChIKey>
LZNMMJSXOXXHFD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
420.0182

$$$$
BTM00896
  CDK     01272321382D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -5.1980    8.2502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    5.2498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    4.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    4.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -2.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8176   -3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8225   -5.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1260   -5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -5.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1140   -2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4156   -3.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1088   -1.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  4  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 17 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 22 27  2  0  0  0  0 
  3 28  1  0  0  0  0 
 20 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H21ClN2O12S/c1-9-6-15(40(35,36)37)14(8-13(9)25)26-27-16-11-5-3-2-4-10(11)7-12(17(16)28)23(34)39-24-20(31)18(29)19(30)21(38-24)22(32)33/h2-8,18-21,24,28-31H,1H3,(H,32,33)(H,35,36,37)/b27-26+

> <InChIKey>
VHEMDHNQODWIHD-CYYJNZCTSA-N

> <SMILES>
ClC1=C(C=C(S(=O)(=O)O)C(=C1)N=NC2=C(O)C(C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)=CC=4C2=CC=CC4)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H21ClN2O12S

> <Major_Isotope_Mass>
596.0503727920001

> <ALogP>
3.5291

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00896

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Pigment Red 48

> <Precursor_SMILES>
CC1=CC(=C(C=C1Cl)N=NC1=C2C=CC=CC2=CC(C(O)=O)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)

> <Precursor_InChIKey>
LZNMMJSXOXXHFD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
420.0182

$$$$
BTM00897
  CDK     01272321382D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.1980    8.2502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    5.2498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    4.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    4.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -6.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  4  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 17 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 14 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 21 26  2  0  0  0  0 
  3 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H16ClN3O7S/c1-10-6-16(32(29,30)31)15(8-14(10)21)23-24-18-12-5-3-2-4-11(12)7-13(19(18)27)20(28)22-9-17(25)26/h2-8,27H,9H2,1H3,(H,22,28)(H,25,26)(H,29,30,31)/b24-23+

> <InChIKey>
FVBKRAXRTFVCDI-WCWDXBQESA-N

> <SMILES>
ClC1=C(C=C(S(=O)(=O)O)C(=C1)N=NC2=C(O)C(C(=O)NCC(O)=O)=CC=3C2=CC=CC3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H16ClN3O7S

> <Major_Isotope_Mass>
477.039748532

> <ALogP>
4.494700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00897

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Pigment Red 48

> <Precursor_SMILES>
CC1=CC(=C(C=C1Cl)N=NC1=C2C=CC=CC2=CC(C(O)=O)=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)

> <Precursor_InChIKey>
LZNMMJSXOXXHFD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
420.0182

$$$$
BTM00898
  CDK     01272321382D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.2230   -5.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -6.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -6.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -6.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -5.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -6.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -8.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -8.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -8.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4699   -8.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7688   -8.8147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -6.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -4.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198   -8.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -8.8147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -8.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -8.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178   -8.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183   -6.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0178   -5.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3169   -6.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6160   -5.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164   -8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154   -8.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0169   -8.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0171  -10.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0176   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3165   -3.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7184   -3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N8O6/c25-11-4-6-17(15(26)8-11)31-29-13-2-1-3-14(9-13)30-32-18-7-5-12(10-16(18)27)28-23-21(35)19(33)20(34)22(38-23)24(36)37/h1-10,19-23,28,33-35H,25-27H2,(H,36,37)/b31-29+,32-30?

> <InChIKey>
VFEQOPJSIQSPJP-DNBXQQMDSA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(N)C=C2)=CC=C1)C3=C(N)C=C(NC4OC(C(O)C(O)C4O)C(O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N8O6

> <Major_Isotope_Mass>
522.197530552

> <ALogP>
2.9228999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00898

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00899
  CDK     01272321382D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.5725   -4.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -3.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -3.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -2.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -5.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -4.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1201   -5.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225   -2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -5.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -7.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -7.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -6.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -7.6881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -5.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -4.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -5.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695   -4.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   -7.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -9.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700   -2.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -2.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N8O6/c25-11-4-6-16(15(27)8-11)31-29-13-2-1-3-14(10-13)30-32-17-7-5-12(26)9-18(17)28-23-21(35)19(33)20(34)22(38-23)24(36)37/h1-10,19-23,28,33-35H,25-27H2,(H,36,37)/b31-29+,32-30?

> <InChIKey>
ZBOJFNNZCKRUPG-DNBXQQMDSA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(N)C=C2)=CC=C1)C3=C(NC4OC(C(O)C(O)C4O)C(O)=O)C=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N8O6

> <Major_Isotope_Mass>
522.197530552

> <ALogP>
2.9228999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00899

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00900
  CDK     01272321382D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.1419  -10.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -9.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -7.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -7.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -4.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -5.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -4.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -7.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -2.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -2.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432   -5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432   -7.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412  -11.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408  -12.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401  -11.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401  -13.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398  -14.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390  -16.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401  -13.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408  -12.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -4.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473   -4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4464   -5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1468   -3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458   -2.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475   -1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480   -7.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1469   -7.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -7.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 13 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N8O6/c25-11-4-6-17(15(26)8-11)31-29-13-2-1-3-14(9-13)30-32-18-7-5-12(10-16(18)27)28-23-21(35)19(33)20(34)22(38-23)24(36)37/h1-10,19-23,28,33-35H,25-27H2,(H,36,37)/b31-29?,32-30+

> <InChIKey>
VFEQOPJSIQSPJP-DMHOCSFESA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC=C1)C4=C(N)C=C(N)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N8O6

> <Major_Isotope_Mass>
522.197530552

> <ALogP>
2.9228999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00900

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00901
  CDK     01272321382D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.2442   -4.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -4.8752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -4.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -4.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -4.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512   -1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1504   -2.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -2.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -4.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -6.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4385   -7.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -7.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -6.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1506   -4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511   -4.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -6.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499   -8.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4492   -6.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7482   -7.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4496   -4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7488   -4.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -7.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -8.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -6.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 10 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H26N8O6/c25-11-4-6-16(15(27)8-11)31-29-13-2-1-3-14(10-13)30-32-17-7-5-12(26)9-18(17)28-23-21(35)19(33)20(34)22(38-23)24(36)37/h1-10,19-23,28,33-35H,25-27H2,(H,36,37)/b31-29?,32-30-

> <InChIKey>
ZBOJFNNZCKRUPG-FBLXCXEZSA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C(N)C=C2)=CC=C1)C4=C(N)C=C(N)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H26N8O6

> <Major_Isotope_Mass>
522.197530552

> <ALogP>
2.9228999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00901

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00902
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2891    2.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    3.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    3.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    5.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    8.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056    8.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1051    7.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4041    8.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056    5.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    5.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    5.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    5.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    5.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836    5.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841    3.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0824    5.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-14-6-8-20(18(23)11-14)28-26-16-4-2-3-15(10-16)25-27-19-7-5-13(21)9-17(19)22/h2-11H,21-23H2,1H3,(H,24,29)/b27-25+,28-26?

> <InChIKey>
NZJZAKFSEVNDHQ-AOWAJDGISA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(N)C=C2)=CC=C1)C3=C(N)C=C(NC(=O)C)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600726

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00902

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00903
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.5833    8.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    7.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    8.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    7.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    8.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    7.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    5.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    3.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    3.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    3.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114    5.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    6.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    9.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   10.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    9.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    7.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    8.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    9.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    7.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785    5.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   10.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   12.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802    9.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-20-10-14(22)6-8-19(20)28-26-16-4-2-3-15(11-16)25-27-18-7-5-13(21)9-17(18)23/h2-11H,21-23H2,1H3,(H,24,29)/b27-25+,28-26?

> <InChIKey>
FWHKQMQWNSUBFA-AOWAJDGISA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(N)C=C2)=CC=C1)C3=C(NC(=O)C)C=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600726

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00903

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00904
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.5319    7.1430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    6.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    7.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    4.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    1.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    9.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    7.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    8.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4293    6.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4283    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7271    4.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7594    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 13 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-14-6-8-20(18(23)11-14)28-26-16-4-2-3-15(10-16)25-27-19-7-5-13(21)9-17(19)22/h2-11H,21-23H2,1H3,(H,24,29)/b27-25?,28-26+

> <InChIKey>
NZJZAKFSEVNDHQ-VGVOKAPHSA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(NC(=O)C)C=C2)=CC=C1)C3=C(N)C=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600725999995

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00904

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00905
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.5577    7.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    6.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    7.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    6.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    7.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    6.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    5.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    4.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    2.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    2.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    9.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565    9.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7528    4.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    4.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 10 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-20-10-14(22)6-8-19(20)28-26-16-4-2-3-15(11-16)25-27-18-7-5-13(21)9-17(18)23/h2-11H,21-23H2,1H3,(H,24,29)/b27-25?,28-26+

> <InChIKey>
FWHKQMQWNSUBFA-VGVOKAPHSA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(NC(=O)C)C=C(N)C=C2)=CC=C1)C3=C(N)C=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600726

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00905

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00902
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2891    2.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    3.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    3.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    5.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    8.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056    8.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1051    7.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4041    8.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056    5.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    5.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    5.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843    5.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    5.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    5.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836    5.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841    3.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0824    5.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-14-6-8-20(18(23)11-14)28-26-16-4-2-3-15(10-16)25-27-19-7-5-13(21)9-17(19)22/h2-11H,21-23H2,1H3,(H,24,29)/b27-25+,28-26?

> <InChIKey>
NZJZAKFSEVNDHQ-AOWAJDGISA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(N)C=C2)=CC=C1)C3=C(N)C=C(NC(=O)C)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600726

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00902

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00903
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.5833    8.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    7.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    8.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    7.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    8.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    7.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    5.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    3.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    3.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    3.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114    5.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    6.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    9.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   10.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    9.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    7.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    8.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    9.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    7.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785    5.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   10.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4815   12.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802    9.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-20-10-14(22)6-8-19(20)28-26-16-4-2-3-15(11-16)25-27-18-7-5-13(21)9-17(18)23/h2-11H,21-23H2,1H3,(H,24,29)/b27-25+,28-26?

> <InChIKey>
FWHKQMQWNSUBFA-AOWAJDGISA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(N)C=C2)=CC=C1)C3=C(NC(=O)C)C=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600726

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00903

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00904
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.5319    7.1430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    6.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    7.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    6.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    4.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    1.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    1.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    9.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    7.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    8.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4293    6.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4283    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7271    4.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7594    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 13 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-14-6-8-20(18(23)11-14)28-26-16-4-2-3-15(10-16)25-27-19-7-5-13(21)9-17(19)22/h2-11H,21-23H2,1H3,(H,24,29)/b27-25?,28-26+

> <InChIKey>
NZJZAKFSEVNDHQ-VGVOKAPHSA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(N)C=C(NC(=O)C)C=C2)=CC=C1)C3=C(N)C=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600725999995

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00904

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00905
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.5577    7.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    6.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    7.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    6.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    7.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    6.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    5.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    4.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    2.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    2.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    9.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565    9.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7528    4.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543    4.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  4  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 19 26  1  0  0  0  0 
 10 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20N8O/c1-12(29)24-20-10-14(22)6-8-19(20)28-26-16-4-2-3-15(11-16)25-27-18-7-5-13(21)9-17(18)23/h2-11H,21-23H2,1H3,(H,24,29)/b27-25?,28-26+

> <InChIKey>
FWHKQMQWNSUBFA-VGVOKAPHSA-N

> <SMILES>
N(=NC1=CC(N=NC2=C(NC(=O)C)C=C(N)C=C2)=CC=C1)C3=C(N)C=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20N8O

> <Major_Isotope_Mass>
388.17600726

> <ALogP>
4.391400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00905

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Brown 41

> <Precursor_SMILES>
NC1=CC=C(N=NC2=CC(=CC=C2)N=NC2=CC=C(N)C=C2N)C(N)=C1

> <Precursor_InChI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <Precursor_InChIKey>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
346.1654

$$$$
BTM00906
  CDK     01272321382D

 41 46  0  0  0  0  0  0  0  0999 V2000
    3.0553   -7.0108    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -7.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553   -7.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553   -9.6089    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -9.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -7.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0553   -7.0108    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553   -4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -3.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -3.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -4.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -1.8147    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471   -4.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -2.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -3.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -1.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    0.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -4.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 24 29  1  0  0  0  0 
 30 19  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H16I4O11/c27-11-5-9-19(13(29)15(11)31)38-20-10(26(9)8-4-2-1-3-7(8)24(37)41-26)6-12(28)21(14(20)30)39-25-18(34)16(32)17(33)22(40-25)23(35)36/h1-6,16-18,22,25,31-34H,(H,35,36)

> <InChIKey>
LQKCIENTEIRFEP-UHFFFAOYSA-N

> <SMILES>
IC1=C2OC3=C(I)C(O)=C(I)C=C3C4(C2=CC(=C1OC5OC(C(O)C(O)C5O)C(O)=O)I)OC(=O)C6=C4C=CC=C6

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H16I4O11

> <Major_Isotope_Mass>
1011.687153332

> <ALogP>
4.9705

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00906

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
C.I. Solvent Red 140

> <Precursor_SMILES>
OC1=C(I)C2=C(C=C1I)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C(I)=C(O)C(I)=C1

> <Precursor_InChI>
InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H

> <Precursor_InChIKey>
OALHHIHQOFIMEF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
835.6550

$$$$
BTM00907
  CDK     01272321382D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.2890    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    6.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    6.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    7.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    8.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7678    7.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172    5.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    6.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    8.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    9.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    8.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    5.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    8.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    9.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    7.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 23 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 21 31  1  0  0  0  0 
 20 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 17 33  1  0  0  0  0 
  3 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)

> <InChIKey>
IQMPSFXZXNRDMY-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C3N(C(OCC)=NC3=CC=C2)CC4=CC=C(C5=C(C6=NN=NN6)C=CC=C5)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H28N6O9

> <Major_Isotope_Mass>
616.191776476

> <ALogP>
2.9712

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00907

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Candesartan

> <Precursor_SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1

> <Precursor_InChI>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

> <Precursor_InChIKey>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
440.1596

$$$$
BTM00908
  CDK     01272321382D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.2890    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    6.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    6.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    7.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    8.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7678    7.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172    5.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8473   12.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   10.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    9.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988   10.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1415    8.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508    7.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256    8.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911    9.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2649   10.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3078    7.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7681    5.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 23 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 21 31  1  0  0  0  0 
 20 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 17 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 35 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 40 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
 38 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)

> <InChIKey>
RGWIRVSYWBHDIC-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C2N(C(OCC)=NC2=CC=C1)CC3=CC=C(C4=C(C5=NN=NN5C6C(C(O)C(C(O6)C(O)=O)O)O)C=CC=C4)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H28N6O9

> <Major_Isotope_Mass>
616.1917764760001

> <ALogP>
2.9261000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00908

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Candesartan

> <Precursor_SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1

> <Precursor_InChI>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

> <Precursor_InChIKey>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
440.1596

$$$$
BTM00909
  CDK     01272321382D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.2890    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    6.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    6.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    7.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    8.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7678    7.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172    5.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  3 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 22 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 20 30  1  0  0  0  0 
 19 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 16 32  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H23N7O4/c1-2-37-26-28-21-9-5-8-20(25(36)27-14-22(34)35)23(21)33(26)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)24-29-31-32-30-24/h3-13H,2,14-15H2,1H3,(H,27,36)(H,34,35)(H,29,30,31,32)

> <InChIKey>
QCNXPNPBLCJSHG-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C2N(C(OCC)=NC2=CC=C1)CC3=CC=C(C4=C(C5=NN=NN5)C=CC=C4)C=C3)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H23N7O4

> <Major_Isotope_Mass>
497.18115221600004

> <ALogP>
3.9368000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00909

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Candesartan

> <Precursor_SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1

> <Precursor_InChI>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

> <Precursor_InChIKey>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
440.1596

$$$$
BTM00910
  CDK     01272321382D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.1860    6.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    3.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    6.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    4.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    9.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    7.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    6.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    7.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    5.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    4.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    7.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    5.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1207    6.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    4.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H20N2O8/c24-13-14(25)18(20(27)28)31-19(15(13)26)22-21(29)23-11-7-3-1-5-9(11)16-17(30-16)10-6-2-4-8-12(10)23/h1-8,13-19,24-26H,(H,22,29)(H,27,28)

> <InChIKey>
MSRCBOXNFCXEAO-UHFFFAOYSA-N

> <SMILES>
O=C(N1C2=C(C=CC=C2)C3OC3C4=C1C=CC=C4)NC5C(C(O)C(C(O5)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H20N2O8

> <Major_Isotope_Mass>
428.12196559999995

> <ALogP>
0.4674999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00910

> <Reaction>
N-Glucuronidation of amide

> <Reaction_ID>
BTMR0172

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Carbamazepine epoxide

> <Precursor_SMILES>
NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2

> <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)

> <Precursor_InChIKey>
ZRWWEEVEIOGMMT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.0898

$$$$
BTM00911
  CDK     01272321382D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.2990   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    3.3226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    5.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    7.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    8.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    9.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   11.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   12.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   12.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   13.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   13.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   14.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    6.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    4.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    7.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    8.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   10.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    8.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 22 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H29N5O8S/c26-15(24(36)37)9-10-19(31)29-16(23(35)28-11-20(32)33)12-39-22-14-6-2-4-8-18(14)30(25(27)38)17-7-3-1-5-13(17)21(22)34/h1-8,15-16,21-22,34H,9-12,26H2,(H2,27,38)(H,28,35)(H,29,31)(H,32,33)(H,36,37)

> <InChIKey>
SZAVXYIVFSFTNW-UHFFFAOYSA-N

> <SMILES>
O=C(N1C2=C(C=CC=C2)C(O)C(C3=C1C=CC=C3)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H29N5O8S

> <Major_Isotope_Mass>
559.173683888

> <ALogP>
-0.5539000000000012

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00911

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Carbamazepine epoxide

> <Precursor_SMILES>
NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2

> <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)

> <Precursor_InChIKey>
ZRWWEEVEIOGMMT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.0898

$$$$
BTM00912
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3490    1.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    3.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    3.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    3.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    5.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -1.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -1.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C11H19NO8/c1-12(2,3)4-5(13)19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,14-16H,4H2,1-3H3/p+1

> <InChIKey>
YJSRPTFWEFKQSW-UHFFFAOYSA-O

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C[N+](C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20NO8

> <Major_Isotope_Mass>
294.1188916

> <ALogP>
-3.3808000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00912

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Carboxy-N,N,N-trimethylmethanaminium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

> <Precursor_InChIKey>
KWIUHFFTVRNATP-UHFFFAOYSA-O

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0868

$$$$
BTM00913
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C7H14N2O3/c1-9(2,3)5-6(10)8-4-7(11)12/h4-5H2,1-3H3,(H-,8,10,11,12)/p+1

> <InChIKey>
BBYLYZVZFQMHDF-UHFFFAOYSA-O

> <SMILES>
O=C(C[N+](C)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H15N2O3

> <Major_Isotope_Mass>
175.10826734

> <ALogP>
-2.415200000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00913

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Carboxy-N,N,N-trimethylmethanaminium

> <Precursor_SMILES>
C[N+](C)(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

> <Precursor_InChIKey>
KWIUHFFTVRNATP-UHFFFAOYSA-O

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0868

$$$$
BTM00914
  CDK     01272321382D

 38 44  0  0  1  0  0  0  0  0999 V2000
   -3.7500   -3.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4600   -0.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1389    2.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    8.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    7.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    6.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    5.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    4.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    5.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    4.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    6.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    7.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    8.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10  4  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 12 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 11 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  3 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 23  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H27NO11/c1-27-7-13-11(2-3-14-23(13)36-9-33-14)18-17(37-26-22(30)20(28)21(29)24(38-26)25(31)32)5-10-4-15-16(35-8-34-15)6-12(10)19(18)27/h2-4,6,17-22,24,26,28-30H,5,7-9H2,1H3,(H,31,32)/t17-,18-,19+,20?,21?,22?,24?,26?/m0/s1

> <InChIKey>
RTLNESRYIOPHBG-YPXCKHGASA-N

> <SMILES>
O1C2=C3C(=CC=C2OC1)[C@@H]4[C@@H](C5=C(C=C6OCOC6=C5)C[C@@H]4OC7OC(C(O)=O)C(C(C7O)O)O)N(C3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H27NO11

> <Major_Isotope_Mass>
529.1584106839999

> <ALogP>
0.6328000000000018

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00914

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Chelidonine

> <Precursor_SMILES>
CN1CC2=C(C=CC3=C2OCO3)[C@H]2[C@@H](O)CC3=CC4=C(OCO4)C=C3[C@@H]12

> <Precursor_InChI>
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1

> <Precursor_InChIKey>
GHKISGDRQRSCII-ZOCIIQOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
353.1263

$$$$
BTM00915
  CDK     01272321382D

 30 35  0  0  1  0  0  0  0  0999 V2000
   -3.7500   -3.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4600   -0.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1389    2.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    5.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    4.4502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    5.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1  9  1  0  0  0  0 
 10  4  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 12 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 10 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 11 24  1  1  0  0  0 
 24 25  1  0  0  0  0 
  3 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H19NO8S/c1-21-7-13-11(2-3-14-20(13)28-9-25-14)18-17(29-30(22,23)24)5-10-4-15-16(27-8-26-15)6-12(10)19(18)21/h2-4,6,17-19H,5,7-9H2,1H3,(H,22,23,24)/t17-,18-,19+/m0/s1

> <InChIKey>
DQAQACFKFSKOGW-GBESFXJTSA-N

> <SMILES>
O1C2=C3C(=CC=C2OC1)[C@@H]4[C@@H](C5=C(C=C6OCOC6=C5)C[C@@H]4OS(O)(=O)=O)N(C3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H19NO8S

> <Major_Isotope_Mass>
433.083137568

> <ALogP>
2.2286999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00915

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Chelidonine

> <Precursor_SMILES>
CN1CC2=C(C=CC3=C2OCO3)[C@H]2[C@@H](O)CC3=CC4=C(OCO4)C=C3[C@@H]12

> <Precursor_InChI>
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1

> <Precursor_InChIKey>
GHKISGDRQRSCII-ZOCIIQOWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
353.1263

$$$$
BTM00916
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8981   -0.7504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -4.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -6.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H15ClNO8S/c13-14(23(20,21)6-4-2-1-3-5-6)11-9(17)7(15)8(16)10(22-11)12(18)19/h1-5,7-11,14-17H,(H,18,19)

> <InChIKey>
DETOBOJUDUKMRU-UHFFFAOYSA-N

> <SMILES>
Cl[NH](S(=O)(=O)C1=CC=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H15ClNO8S

> <Major_Isotope_Mass>
368.0206901200001

> <ALogP>
-0.5925999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00916

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Chloramine-B

> <Precursor_SMILES>
ClNS(=O)(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C6H6ClNO2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H

> <Precursor_InChIKey>
CHVZPRDGLWBEMJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
190.9807

$$$$
BTM00917
  CDK     01272321382D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.3249   -5.0637    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -3.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -1.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208   -2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199   -3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214   -3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -5.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    1.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H16ClN3O7/c17-9-8(6-18-20(15(9)24)7-4-2-1-3-5-7)19-14-12(23)10(21)11(22)13(27-14)16(25)26/h1-6,10-14,19,21-23H,(H,25,26)

> <InChIKey>
UQUZUOMXLDMTHE-UHFFFAOYSA-N

> <SMILES>
ClC=1C(=O)N(N=CC1NC2OC(C(O)C(O)C2O)C(O)=O)C3=CC=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H16ClN3O7

> <Major_Isotope_Mass>
397.06767753199995

> <ALogP>
0.8671999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00917

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Chloridazon

> <Precursor_SMILES>
NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2

> <Precursor_InChIKey>
WYKYKTKDBLFHCY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
221.0355

$$$$
BTM00918
  CDK     01272321382D

 39 41  0  0  0  0  0  0  0  0999 V2000
   10.3948    6.7508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    6.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    9.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    9.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    9.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   11.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   12.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    6.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    4.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    4.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    3.0006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    7.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    6.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    5.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    2.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 17 27  1  0  0  0  0 
 13 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H24ClN4O12S/c1-3-37-19(32)9-6-4-5-7-10(9)39(34,35)26(17-15(29)13(27)14(28)16(38-17)18(30)31)21(33)25-20-23-11(22)8-12(24-20)36-2/h4-8,13-17,26-29H,3H2,1-2H3,(H,30,31)(H,23,24,25,33)

> <InChIKey>
NUZFBJHQSGNPLJ-UHFFFAOYSA-N

> <SMILES>
ClC1=NC(=NC(=C1)OC)NC(=O)[NH](S(=O)(=O)C2=C(C(=O)OCC)C=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H24ClN4O12S

> <Major_Isotope_Mass>
591.079995888

> <ALogP>
0.33760000000000373

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00918

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Chlorimuron-ethyl

> <Precursor_SMILES>
CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(Cl)=N1

> <Precursor_InChI>
InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

> <Precursor_InChIKey>
NSWAMPCUPHPTTC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
414.0400

$$$$
BTM00919
  CDK     01272321382D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  CHG  1   3   1
M  END
> <InChI>
InChI=1S/C15H28N4O6S/c1-19(2,3)6-7-26-9-11(14(23)17-8-13(21)22)18-12(20)5-4-10(16)15(24)25/h10-11H,4-9,16H2,1-3H3,(H3-,17,18,20,21,22,23,24,25)/p+1

> <InChIKey>
GTMYEEXZSQVSHQ-UHFFFAOYSA-O

> <SMILES>
C(C[N+](C)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H29N4O6S

> <Major_Isotope_Mass>
393.180780648

> <ALogP>
-3.7799000000000023

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00919

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Chlormequat

> <Precursor_SMILES>
C[N+](C)(C)CCCl

> <Precursor_InChI>
InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1

> <Precursor_InChIKey>
JUZXDNPBRPUIOR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0736

$$$$
BTM00920
  CDK     01272321382D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

> <InChIKey>
HMFDVPSBWOHOAP-UHFFFAOYSA-N

> <SMILES>
C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21N3O6S

> <Major_Isotope_Mass>
335.11510639200003

> <ALogP>
-2.3133999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00920

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Chloroethane

> <Precursor_SMILES>
CCCl

> <Precursor_InChI>
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3

> <Precursor_InChIKey>
HRYZWHHZPQKTII-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
64.00797

$$$$
BTM00921
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.5989    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904   -0.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910   -3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -3.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941   -7.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  3  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H16Cl3N5O6S/c19-13-7(3-22)14(20)15(21)16(8(13)4-23)33-6-10(17(30)25-5-12(28)29)26-11(27)2-1-9(24)18(31)32/h9-10H,1-2,5-6,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

> <InChIKey>
XZUYBFPHKLNLOY-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C(C#N)=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C#N

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H16Cl3N5O6S

> <Major_Isotope_Mass>
534.988687272

> <ALogP>
1.1459999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00921

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Chlorothalonil

> <Precursor_SMILES>
ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl

> <Precursor_InChI>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

> <Precursor_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.8815

$$$$
BTM00922
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
   14.2904   -6.0012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9915   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6915   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6915   -7.5010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925   -6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -6.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6915   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9915   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904   -3.0008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6915   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6915   -0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925   -3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -3.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -5.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -3.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7939   -0.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -0.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  5  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  3  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H16Cl3N5O6S/c19-13-7(3-22)16(8(4-23)14(20)15(13)21)33-6-10(17(30)25-5-12(28)29)26-11(27)2-1-9(24)18(31)32/h9-10H,1-2,5-6,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

> <InChIKey>
OGGQQNVBPAPXHD-UHFFFAOYSA-N

> <SMILES>
ClC1=C(Cl)C(C#N)=C(C(=C1Cl)C#N)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H16Cl3N5O6S

> <Major_Isotope_Mass>
534.988687272

> <ALogP>
1.0185999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00922

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Chlorothalonil

> <Precursor_SMILES>
ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl

> <Precursor_InChI>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

> <Precursor_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.8815

$$$$
BTM00923
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -9.0925    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    0.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9915    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925    3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9915    4.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925    3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936    4.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    7.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936    1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  3  0  0  0  0 
  4  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  3  0  0  0  0 
  1 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H16Cl3N5O6S/c19-13-7(3-22)14(20)16(15(21)8(13)4-23)33-6-10(17(30)25-5-12(28)29)26-11(27)2-1-9(24)18(31)32/h9-10H,1-2,5-6,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

> <InChIKey>
VSPYKUVSWFBRRT-UHFFFAOYSA-N

> <SMILES>
C1(=C(Cl)C(C#N)=C(Cl)C(=C1Cl)C#N)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H16Cl3N5O6S

> <Major_Isotope_Mass>
534.9886872719999

> <ALogP>
1.0185999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00923

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0233

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Chlorothalonil

> <Precursor_SMILES>
ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl

> <Precursor_InChI>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

> <Precursor_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.8815

$$$$
BTM00923
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -9.0925    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    0.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9915    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6925    3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9915    4.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925    3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936    4.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    7.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936    1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  3  0  0  0  0 
  4  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  3  0  0  0  0 
  1 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H16Cl3N5O6S/c19-13-7(3-22)14(20)16(15(21)8(13)4-23)33-6-10(17(30)25-5-12(28)29)26-11(27)2-1-9(24)18(31)32/h9-10H,1-2,5-6,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

> <InChIKey>
VSPYKUVSWFBRRT-UHFFFAOYSA-N

> <SMILES>
C1(=C(Cl)C(C#N)=C(Cl)C(=C1Cl)C#N)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H16Cl3N5O6S

> <Major_Isotope_Mass>
534.9886872719999

> <ALogP>
1.0185999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00923

> <Reaction>
GSH-conjugation of aryl halide

> <Reaction_ID>
BTMR0234

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Chlorothalonil

> <Precursor_SMILES>
ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl

> <Precursor_InChI>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

> <Precursor_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.8815

$$$$
BTM00924
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.3255    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    2.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    5.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    6.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    5.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C11H21NO7/c1-12(2,3)4-5-18-11-8(15)6(13)7(14)9(19-11)10(16)17/h6-9,11,13-15H,4-5H2,1-3H3/p+1

> <InChIKey>
SRIQSLUVVHKBPR-UHFFFAOYSA-O

> <SMILES>
O(CC[N+](C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H22NO7

> <Major_Isotope_Mass>
280.13962704399995

> <ALogP>
-3.218799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00924

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Choline ion

> <Precursor_SMILES>
C[N+](C)(C)CCO

> <Precursor_InChI>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <Precursor_InChIKey>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.1075

$$$$
BTM00925
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  1  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1

> <InChIKey>
WXCQAWGXWVRCGP-UHFFFAOYSA-O

> <SMILES>
O(CC[N+](C)(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H14NO4S

> <Major_Isotope_Mass>
184.064353928

> <ALogP>
-1.6229000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00925

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Choline ion

> <Precursor_SMILES>
C[N+](C)(C)CCO

> <Precursor_InChI>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <Precursor_InChIKey>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.1075

$$$$
BTM00926
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2922   -2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -3.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -0.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    5.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    4.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(11(22)23,2-4(15)16)25-10-7(19)5(17)6(18)8(24-10)9(20)21/h5-8,10,17-19H,1-2H2,(H,13,14)(H,15,16)(H,20,21)(H,22,23)

> <InChIKey>
JKLUTIFPZDBLGE-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)(CC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.039700000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00926

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00927
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.9470    0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    1.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    3.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    5.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    3.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    3.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    2.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    0.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    5.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(23,11(21)22)2-4(15)24-10-7(18)5(16)6(17)8(25-10)9(19)20/h5-8,10,16-18,23H,1-2H2,(H,13,14)(H,19,20)(H,21,22)

> <InChIKey>
AZZDKPQYUUNKPH-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(CC(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.1972000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00927

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00928
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1508    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    6.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(23,2-4(15)16)11(22)25-10-7(19)5(17)6(18)8(24-10)9(20)21/h5-8,10,17-19,23H,1-2H2,(H,13,14)(H,15,16)(H,20,21)

> <InChIKey>
AVYZYWRYBHFSPC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)(CC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O13

> <Major_Isotope_Mass>
368.05909057199995

> <ALogP>
-3.1972000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00928

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00929
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.4460   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8/c10-4(9-3-6(13)14)1-8(17,7(15)16)2-5(11)12/h17H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)

> <InChIKey>
XROSKSPIDNVMOO-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(O)(CC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8

> <Major_Isotope_Mass>
249.048466312

> <ALogP>
-2.2315999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00929

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00930
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -4.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H11NO8/c10-4(11)1-8(17,2-5(12)13)7(16)9-3-6(14)15/h17H,1-3H2,(H,9,16)(H,10,11)(H,12,13)(H,14,15)

> <InChIKey>
TUANSKOZUKQUJB-UHFFFAOYSA-N

> <SMILES>
O=C(C(O)(CC(=O)O)CC(=O)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H11NO8

> <Major_Isotope_Mass>
249.048466312

> <ALogP>
-2.2315999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00930

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Citric acid

> <Precursor_SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
192.0270

$$$$
BTM00931
  CDK     01272321382D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    3.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7988    3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3861    3.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1055    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4097    0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -0.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7931    5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0893    6.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913    6.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 10 14  1  1  0  0  0 
  9 15  1  6  0  0  0 
  3 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H22O11/c1-5-7(3)28-4-8-9(5)6(2)11(20)10(12(8)21)18(27)30-19-15(24)13(22)14(23)16(29-19)17(25)26/h4-5,7,13-16,19,21-24H,1-3H3,(H,25,26)/t5-,7-,13?,14?,15?,16?,19?/m1/s1

> <InChIKey>
ATUPLGRFOJLHFM-GFFDTRTDSA-N

> <SMILES>
O=C1C(=C(O)C2=CO[C@@H]([C@H](C2=C1C)C)C)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H22O11

> <Major_Isotope_Mass>
426.116211524

> <ALogP>
-2.1467000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00931

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citrinin

> <Precursor_SMILES>
C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C

> <Precursor_InChI>
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1

> <Precursor_InChIKey>
CQIUKKVOEOPUDV-IYSWYEEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0841

$$$$
BTM00932
  CDK     01272321382D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0951    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 10 14  1  1  0  0  0 
  9 15  1  6  0  0  0 
  3 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H17NO6/c1-6-8(3)22-5-9-11(6)7(2)13(19)12(14(9)20)15(21)16-4-10(17)18/h5-6,8,20H,4H2,1-3H3,(H,16,21)(H,17,18)/t6-,8-/m1/s1

> <InChIKey>
XSWSYCGWBDNBDQ-HTRCEHHLSA-N

> <SMILES>
O=C1C(=C(O)C2=CO[C@@H]([C@H](C2=C1C)C)C)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H17NO6

> <Major_Isotope_Mass>
307.10558726399995

> <ALogP>
-1.181100000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00932

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Citrinin

> <Precursor_SMILES>
C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C

> <Precursor_InChI>
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1

> <Precursor_InChIKey>
CQIUKKVOEOPUDV-IYSWYEEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0841

$$$$
BTM00933
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,10-14,16-19H,4,6-8H2,1-3H3,(H,20,21)/t10-,11?,12?,13?,14?,16?/m0/s1

> <InChIKey>
QMCKUWSKPRSFKO-BSTQEOMGSA-N

> <SMILES>
O(CC[C@H](CCC=C(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O7

> <Major_Isotope_Mass>
332.183503236

> <ALogP>
-0.18060000000000065

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00933

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Citronellol

> <Precursor_SMILES>
CC(CCO)CCC=C(C)C

> <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

> <Precursor_InChIKey>
QMVPMAAFGQKVCJ-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1514

$$$$
BTM00934
  CDK     01272321382D

 15 14  0  0  1  0  0  0  0  0999 V2000
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  4 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H20O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,10H,4,6-8H2,1-3H3,(H,11,12,13)/t10-/m0/s1

> <InChIKey>
GZJUFFJXFFWFQS-JTQLQIEISA-N

> <SMILES>
O(CC[C@H](CCC=C(C)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H20O4S

> <Major_Isotope_Mass>
236.10823012

> <ALogP>
1.415299999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00934

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Citronellol

> <Precursor_SMILES>
CC(CCO)CCC=C(C)C

> <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

> <Precursor_InChIKey>
QMVPMAAFGQKVCJ-JTQLQIEISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1514

$$$$
BTM00935
  CDK     01272321382D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.6018   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    3.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    6.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    7.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    6.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    4.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 16  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H19ClO7/c20-12-6-7-13(11(9-12)8-10-4-2-1-3-5-10)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-7,9,14-17,19,21-23H,8H2,(H,24,25)

> <InChIKey>
WEHZEAQKNQDMKH-UHFFFAOYSA-N

> <SMILES>
ClC1=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)CC3=CC=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H19ClO7

> <Major_Isotope_Mass>
394.081930628

> <ALogP>
2.6541999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00935

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Clorophene

> <Precursor_SMILES>
OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1

> <Precursor_InChI>
InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

> <Precursor_InChIKey>
NCKMMSIFQUPKCK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
218.0498

$$$$
BTM00936
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3246    0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222   -4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -2.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    0.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -5.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -5.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO6/c1-7(2)8-3-5-9(6-4-8)16-14-12(19)10(17)11(18)13(22-14)15(20)21/h3-7,10-14,16-19H,1-2H3,(H,20,21)

> <InChIKey>
HRLKAOJKYXZSAA-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(C(C)C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO6

> <Major_Isotope_Mass>
311.136887392

> <ALogP>
0.13000000000000136

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00936

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cumidine

> <Precursor_SMILES>
CC(C)C1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

> <Precursor_InChIKey>
LRTFPLFDLJYEKT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
135.1047

$$$$
BTM00937
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15NO/c1-8(2)10-4-6-11(7-5-10)12-9(3)13/h4-8H,1-3H3,(H,12,13)

> <InChIKey>
BQZWLSZGPBNHDA-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(C(C)C)C=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15NO

> <Major_Isotope_Mass>
177.1153641

> <ALogP>
1.5985000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00937

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Cumidine

> <Precursor_SMILES>
CC(C)C1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

> <Precursor_InChIKey>
LRTFPLFDLJYEKT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
135.1047

$$$$
BTM00937
  CDK     01272321382D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H15NO/c1-8(2)10-4-6-11(7-5-10)12-9(3)13/h4-8H,1-3H3,(H,12,13)

> <InChIKey>
BQZWLSZGPBNHDA-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(C(C)C)C=C1)C(=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H15NO

> <Major_Isotope_Mass>
177.1153641

> <ALogP>
1.5985000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00937

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Cumidine

> <Precursor_SMILES>
CC(C)C1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

> <Precursor_InChIKey>
LRTFPLFDLJYEKT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
135.1047

$$$$
BTM00938
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9183    1.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -0.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -0.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    1.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    1.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -3.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10  1  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H11N3O9/c13-1-2(14)4(5(16)17)20-6(3(1)15)21-9-11-7(18)10-8(19)12-9/h1-4,6,13-15H,(H,16,17)(H2,10,11,12,18,19)

> <InChIKey>
JWGPQHUQGLJKNU-UHFFFAOYSA-N

> <SMILES>
O(C1=NC(O)=NC(=N1)O)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H11N3O9

> <Major_Isotope_Mass>
305.04952893200004

> <ALogP>
-1.8465000000000007

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00938

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyanuric acid

> <Precursor_SMILES>
OC1=NC(O)=NC(O)=N1

> <Precursor_InChI>
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

> <Precursor_InChIKey>
ZFSLODLOARCGLH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
129.0174

$$$$
BTM00939
  CDK     01272321382D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.2019   -0.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    3.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C12H22N5S/c1-12(2,3)17-10-14-9(13-8-6-7-8)15-11(16-10)18(4)5/h8H,6-7H2,1-5H3,(H2,13,14,15,16,17)/q+1

> <InChIKey>
VAEDCPFQWXMYRT-UHFFFAOYSA-N

> <SMILES>
[S+](C1=NC(=NC(=N1)NC2CC2)NC(C)(C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22N5S

> <Major_Isotope_Mass>
268.15959170400004

> <ALogP>
1.0067999999999975

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00939

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Cybutryne

> <Precursor_SMILES>
CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1

> <Precursor_InChI>
InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

> <Precursor_InChIKey>
HDHLIWCXDDZUFH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
253.1361

$$$$
BTM00940
  CDK     01272321382D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.4538   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9609   -2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6830   -5.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3487   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6425   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  1  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H36O7/c1-10-14-8-12(22(10,2)3)9-15(14)11-4-6-13(7-5-11)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h10-19,21,23-25H,4-9H2,1-3H3,(H,26,27)

> <InChIKey>
NLFMEZMOQQUQCE-UHFFFAOYSA-N

> <SMILES>
O(C1CCC(C2C3C(C(C)(C)C(C2)C3)C)CC1)C4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H36O7

> <Major_Isotope_Mass>
412.246103492

> <ALogP>
-2.2721999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00940

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)-

> <Precursor_SMILES>
CC1C2CC(CC2C2CCC(O)CC2)C1(C)C

> <Precursor_InChI>
InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3

> <Precursor_InChIKey>
PCFHYANYPQEMPU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.2140

$$$$
BTM00941
  CDK     01272321382D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4538   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -3.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -2.9729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -1.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O4S/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(7-5-11)20-21(17,18)19/h10-15H,4-9H2,1-3H3,(H,17,18,19)

> <InChIKey>
WBNRKIGXGUNVLR-UHFFFAOYSA-N

> <SMILES>
O(C1CCC(C2C3C(C(C)(C)C(C2)C3)C)CC1)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O4S

> <Major_Isotope_Mass>
316.170830376

> <ALogP>
-0.6762999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00941

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)-

> <Precursor_SMILES>
CC1C2CC(CC2C2CCC(O)CC2)C1(C)C

> <Precursor_InChI>
InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3

> <Precursor_InChIKey>
PCFHYANYPQEMPU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.2140

$$$$
BTM00942
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.2051    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    4.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4019    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938    4.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 17 12  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H24O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)27-12-9-5-4-8-11(12)18(25)26-10-6-2-1-3-7-10/h4-5,8-10,13-16,19-22H,1-3,6-7H2,(H,23,24)

> <InChIKey>
HQYUEZZJWPSOSV-UHFFFAOYSA-N

> <SMILES>
O=C(OC1CCCCC1)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H24O9

> <Major_Isotope_Mass>
396.142032348

> <ALogP>
-1.8401999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00942

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyclohexyl 2-hydroxybenzoate

> <Precursor_SMILES>
OC1=C(C=CC=C1)C(=O)OC1CCCCC1

> <Precursor_InChI>
InChI=1S/C13H16O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2

> <Precursor_InChIKey>
NUQDJSMHGCTKNL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
220.1099

$$$$
BTM00943
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   13.9182    6.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9185    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2176    4.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5165    5.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8165    4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1165    5.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1165    6.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8165    7.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5165    6.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6195    4.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6198    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0215    4.2908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    5.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234    4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    5.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    5.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    5.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    6.5394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    5.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228    2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    2.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H33N3O8S/c1-12(20(30)31-13-5-3-2-4-6-13)10-32-11-15(18(27)22-9-17(25)26)23-16(24)8-7-14(21)19(28)29/h12-15H,2-11,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

> <InChIKey>
KLNDAFPUCDJHAY-UHFFFAOYSA-N

> <SMILES>
O=C(OC1CCCCC1)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H33N3O8S

> <Major_Isotope_Mass>
475.198836016

> <ALogP>
-3.9411999999999985

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00943

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Cyclohexyl methacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OC1CCCCC1

> <Precursor_InChI>
InChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3

> <Precursor_InChIKey>
OIWOHHBRDFKZNC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.1150

$$$$
BTM00944
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    4.2524   -3.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -3.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616   -3.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -0.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0609    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9651    3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    3.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    0.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8818   -0.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5903   -2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -5.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -4.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -2.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -2.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -3.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -5.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-9(23)10(4(3-19)27-12)28-14-8(22)6(20)7(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6?,7?,8?,9+,10-,11?,12-,14?/m1/s1

> <InChIKey>
JRDPFGVHXVCSSP-PPLUKQNCSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2O)OC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.117608492

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00944

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00945
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.1309   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -2.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -2.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -4.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -5.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3223   -7.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -7.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4182   -8.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -6.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5014   -4.9496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7929   -3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -5.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062   -4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -5.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 16  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-10(6(20)4(3-19)27-12)28-14-9(23)7(21)8(22)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6-,7?,8?,9?,10+,11?,12-,14?/m1/s1

> <InChIKey>
QAXBXVFLBIIZFV-KJNCDOFMSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2OC3OC(C(O)=O)C(C(C3O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00945

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00946
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    3.1135   -7.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -4.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -2.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -4.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -5.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8466   -4.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -6.0860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3259   -5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -7.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -7.3692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3932   -7.0377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5218   -8.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -8.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362   -4.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430   -4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -7.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -9.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0652   -8.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -9.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837   -6.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766   -6.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c16-5-1-2-18(15(26)17-5)12-9(22)6(19)4(28-12)3-27-14-10(23)7(20)8(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H2,16,17,26)/t4-,6-,7?,8?,9+,10?,11?,12-,14?/m1/s1

> <InChIKey>
GUMILTWPGDDUCX-QJAAAJOKSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.11760849200004

> <ALogP>
-3.3926

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00946

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00947
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.1647    3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    2.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    3.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3562   -1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -1.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4520   -2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -3.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5353    0.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8267    2.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    0.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6282    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9311    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264    0.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2411    3.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    4.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6203   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9153   -2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   -2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21N3O11/c19-3-4-6(20)10(24)13(28-4)18-2-1-5(17-15(18)27)16-12-9(23)7(21)8(22)11(29-12)14(25)26/h1-2,4,6-13,19-24H,3H2,(H,25,26)(H,16,17,27)/t4-,6-,7?,8?,9?,10+,11?,12?,13-/m1/s1

> <InChIKey>
FSJKTUZUQSXEEJ-JUWWUKHGSA-N

> <SMILES>
O=C1N=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CN1[C@@H]3O[C@H](CO)[C@H]([C@@H]3O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21N3O11

> <Major_Isotope_Mass>
419.117608492

> <ALogP>
-3.2457999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00947

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00948
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.8664   -4.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480   -0.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -2.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -3.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0937   -2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -3.9147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5730   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -5.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -5.1979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1461   -4.8663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2747   -5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -6.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -6.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322   -4.8657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -3.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890   -4.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7+,8-/m1/s1

> <InChIKey>
GSRRMZKNGWBOAT-CCXZUQQUSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](COS(O)(=O)=O)[C@H]([C@@H]2O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.042335376

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00948

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00949
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.6228   -3.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -1.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    0.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -2.3906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3373   -1.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -4.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -4.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0975   -3.8772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0311   -4.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -5.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -7.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -5.7630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -5.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6+,7-,8-/m1/s1

> <InChIKey>
BMUHXBBTDWZMCG-PXBUCIJWSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2O)OS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.04233537600004

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00949

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00950
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.9840   -3.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -3.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -3.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -1.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    1.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3032    2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.0322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6135   -1.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3220   -2.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -4.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -2.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7+,8-/m1/s1

> <InChIKey>
HPULIWKPPSAYDN-CCXZUQQUSA-N

> <SMILES>
O=C1N=C(N)C=CN1[C@@H]2O[C@H](CO)[C@H]([C@@H]2OS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H13N3O8S

> <Major_Isotope_Mass>
323.042335376

> <ALogP>
-1.7967

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00950

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Cytarabine

> <Precursor_SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <Precursor_InChIKey>
UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.0855

$$$$
BTM00951
  CDK     01272321382D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -2.6005    9.7517    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    5.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    4.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    6.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    8.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  4  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 13 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
 26 10  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H21ClN2O10S/c1-10-8-14(16(9-13(10)24)37(32,33)34)25-26-17-12-5-3-2-4-11(12)6-7-15(17)35-23-20(29)18(27)19(28)21(36-23)22(30)31/h2-9,18-21,23,27-29H,1H3,(H,30,31)(H,32,33,34)/b26-25+

> <InChIKey>
GSFRPONDSGWNTP-OCEACIFDSA-N

> <SMILES>
ClC1=C(C=C(N=NC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=4C2=CC=CC4)C(=C1)S(=O)(=O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H21ClN2O10S

> <Major_Isotope_Mass>
552.060543552

> <ALogP>
3.9153999999999987

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00951

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D&C Red No. 9 parent

> <Precursor_SMILES>
CC1=CC(N=NC2=C3C=CC=CC3=CC=C2O)=C(C=C1Cl)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C17H13ClN2O4S/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2-9,21H,1H3,(H,22,23,24)

> <Precursor_InChIKey>
IYHIFXGFKVJNBB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.0284

$$$$
BTM00952
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-2(3(14)4(15)7(18)10(20)21)1-24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

> <InChIKey>
UHOMZMIFAORNPG-BAGILGQRSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00952

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00953
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

> <InChIKey>
KMLUOPIVEWBBLN-BAGILGQRSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00953

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00954
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3?,4?,5-,6-,7?,8-,9?,12?/m1/s1

> <InChIKey>
MOTZIYXMIUSNAO-OAZLTZJGSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00954

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00955
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5?,6?,7-,8+,9?,12?/m1/s1

> <InChIKey>
GEEPDZSFRMJOJC-LQEVKSFPSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00955

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00956
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9603    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5+,6?,7?,8-,9?,12?/m1/s1

> <InChIKey>
DQJAQVBHQOZXTO-UCCXATIKSA-N

> <SMILES>
O=C(O)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00956

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00957
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9701    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    5.7237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3419    7.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6280    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    5.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9400    7.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2261    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h2-9,12-20H,1H2,(H,21,22)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

> <InChIKey>
MVFOBUKKPYJEFV-BAGILGQRSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.640199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00957

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00958
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
ACNVLPBLRLGASF-SQOUGZDYSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00958

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00959
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
UUFNQNPAWUGFKF-SQOUGZDYSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00959

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00960
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m1/s1

> <InChIKey>
KGWFKKKRPZFIES-TXICZTDVSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00960

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00961
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5+/m1/s1

> <InChIKey>
UCDFJRVORPLRNS-AIHAYLRMSA-N

> <SMILES>
O=C(O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00961

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00962
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

> <InChIKey>
VXNLRUHESUFKEP-SQOUGZDYSA-N

> <SMILES>
O=C(O)[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00962

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00963
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  6  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  6  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5-,6+,7-/m1/s1

> <InChIKey>
QEHGETHQXBNOTO-XYXSHXKPSA-N

> <SMILES>
O=C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO8

> <Major_Isotope_Mass>
253.07976644

> <ALogP>
-3.6746000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00963

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM00964
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -5.2005   -0.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    1.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    1.8402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4608    3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904    1.0843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0878    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904   -0.4216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5041   -1.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5120   -2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8149   -3.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914   -1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9692    4.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6749    3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3712    4.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6844    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3896    1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3884   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6834   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6935   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9968   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3029   -1.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9794    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2717    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(24)11(22)14(8(7-19)28-17)29-18-12(23)9(20)10(21)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9?,10?,11-,12?,13-,14-,15?,17?,18?/m1/s1

> <InChIKey>
HENXQFWLUXLTBD-LJFPKIMVSA-N

> <SMILES>
O1C(OCCCCCC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00964

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucopyranoside, hexyl

> <Precursor_SMILES>
CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1

> <Precursor_InChIKey>
JVAZJLFFSJARQM-OZRWLHRGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM00965
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.6294    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    6.2779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2480    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    7.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6245    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    6.2779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3294    4.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0305    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    6.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    4.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(23)10(20)9(19)8(29-17)7-28-18-14(24)11(21)12(22)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9-,10+,11?,12?,13-,14?,15?,17?,18?/m1/s1

> <InChIKey>
DYIMAWJVBCVYBB-ICVNCMEGSA-N

> <SMILES>
O1C(OCCCCCC)[C@H](O)[C@@H](O)[C@@H]([C@H]1COC2OC(C(O)=O)C(C(C2O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00965

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucopyranoside, hexyl

> <Precursor_SMILES>
CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1

> <Precursor_InChIKey>
JVAZJLFFSJARQM-OZRWLHRGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM00966
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
    3.5193    5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    3.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446    3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359    4.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0425    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    4.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405    3.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2640    1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    4.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3650    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    5.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2147    6.4489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2048    7.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    8.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    8.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    7.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    6.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    5.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    3.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    6.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(24)14(9(20)8(7-19)28-17)29-18-12(23)10(21)11(22)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9-,10?,11?,12?,13-,14+,15?,17?,18?/m1/s1

> <InChIKey>
HHCNJPFYVQYINP-FCWLTWNSSA-N

> <SMILES>
O1C(OCCCCCC)[C@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00966

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucopyranoside, hexyl

> <Precursor_SMILES>
CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1

> <Precursor_InChIKey>
JVAZJLFFSJARQM-OZRWLHRGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM00967
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
    3.8720    5.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    3.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7912    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0846    4.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    4.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0185    3.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    5.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5694    6.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5636    7.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    8.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    6.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-18-15(11(22)9(20)8(7-19)28-18)30-17-13(24)10(21)12(23)14(29-17)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9-,10?,11+,12?,13?,14?,15-,17?,18?/m1/s1

> <InChIKey>
PSKBFJUPGNFZKJ-TWZZSMMBSA-N

> <SMILES>
O1C(OCCCCCC)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@@H]([C@H]1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00967

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucopyranoside, hexyl

> <Precursor_SMILES>
CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1

> <Precursor_InChIKey>
JVAZJLFFSJARQM-OZRWLHRGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM00968
  CDK     01272321382D

 22 22  0  0  1  0  0  0  0  0999 V2000
    0.9676    3.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    5.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    5.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    5.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371    4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    5.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2484    7.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    4.9735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8672    5.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    3.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2671    2.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    2.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -1.0276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H24O9S/c1-2-3-4-5-6-19-12-11(15)10(14)9(13)8(21-12)7-20-22(16,17)18/h8-15H,2-7H2,1H3,(H,16,17,18)/t8-,9-,10+,11-,12?/m1/s1

> <InChIKey>
AXLIIBWGAMIOFK-OZRWLHRGSA-N

> <SMILES>
O1C(OCCCCCC)[C@H](O)[C@@H](O)[C@@H]([C@H]1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24O9S

> <Major_Isotope_Mass>
344.11410334799996

> <ALogP>
-3.3450999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00968

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
D-Glucopyranoside, hexyl

> <Precursor_SMILES>
CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1

> <Precursor_InChIKey>
JVAZJLFFSJARQM-OZRWLHRGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM00969
  CDK     01272321382D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O10/c16-7-4-2-5-1-3-6(8(17)12(5)24-7)23-15-11(20)9(18)10(19)13(25-15)14(21)22/h1-4,9-11,13,15,17-20H,(H,21,22)

> <InChIKey>
WDNFFLGXIZETEG-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O10

> <Major_Isotope_Mass>
354.058696648

> <ALogP>
0.18740000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00969

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Daphnetin

> <Precursor_SMILES>
OC1=C(O)C2=C(C=CC(=O)O2)C=C1

> <Precursor_InChI>
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

> <Precursor_InChIKey>
ATEFPOUAMCWAQS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0266

$$$$
BTM00970
  CDK     01272321382D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5983   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    6.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941    5.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    6.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    3.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    1.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    8.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 13  1  0  0  0  0 
 14  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O10/c16-6-3-1-5-2-4-7(17)23-11(5)12(6)24-15-10(20)8(18)9(19)13(25-15)14(21)22/h1-4,8-10,13,15-16,18-20H,(H,21,22)

> <InChIKey>
URWHTUVHPKVCKH-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=CC=C2C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O10

> <Major_Isotope_Mass>
354.05869664799997

> <ALogP>
0.18740000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00970

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Daphnetin

> <Precursor_SMILES>
OC1=C(O)C2=C(C=CC(=O)O2)C=C1

> <Precursor_InChI>
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

> <Precursor_InChIKey>
ATEFPOUAMCWAQS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
178.0266

$$$$
BTM00971
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.3843   -6.6750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -7.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -8.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -6.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -5.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860   -6.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -5.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -5.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -1.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153    1.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   -4.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -5.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O8S/c19-9-1-5-11(6-2-9)29(26,27)12-7-3-10(4-8-12)20-17-15(23)13(21)14(22)16(28-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)

> <InChIKey>
ZKHAMZKMPOMZRB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(C1=CC=C(N)C=C1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O8S

> <Major_Isotope_Mass>
424.0940366

> <ALogP>
0.36069999999999874

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00971

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0619

$$$$
BTM00972
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1965   -0.3520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -1.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    0.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

> <InChIKey>
WDOCBIHNYYQINH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O3S

> <Major_Isotope_Mass>
290.072513308

> <ALogP>
1.8291999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00972

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0619

$$$$
BTM00972
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.1965   -0.3520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -1.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    0.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

> <InChIKey>
WDOCBIHNYYQINH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O3S

> <Major_Isotope_Mass>
290.072513308

> <ALogP>
1.8291999999999988

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00972

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Dapsone

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <Precursor_InChIKey>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
248.0619

$$$$
BTM00973
  CDK     01272321382D

 26 26  0  0  0  0  0  0  0  0999 V2000
   12.3327    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6239    5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0259    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7294    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    5.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    6.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    6.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    7.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    6.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618    7.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    9.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    9.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O10/c17-9(18)7-5-3-1-2-4-6-8-10(19)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h11-14,16,20-22H,1-8H2,(H,17,18)(H,23,24)

> <InChIKey>
ZMBSBALCVNLCCL-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O10

> <Major_Isotope_Mass>
378.15259703199996

> <ALogP>
-3.9401999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00973

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Decanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1205

$$$$
BTM00974
  CDK     01272321382D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H21NO5/c14-10(13-9-12(17)18)7-5-3-1-2-4-6-8-11(15)16/h1-9H2,(H,13,14)(H,15,16)(H,17,18)

> <InChIKey>
VQSDLNWYRNYTJE-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H21NO5

> <Major_Isotope_Mass>
259.14197277200003

> <ALogP>
-2.9746

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00974

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Decanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <Precursor_InChIKey>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1205

$$$$
BTM00975
  CDK     01272321382D

 37 36  0  0  0  0  0  0  0  0999 V2000
   11.6913    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
 20 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N3O11S/c1-13(2)21(32)35-8-6-34-7-9-36-22(33)14(3)11-37-12-16(19(29)24-10-18(27)28)25-17(26)5-4-15(23)20(30)31/h14-16H,1,4-12,23H2,2-3H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

> <InChIKey>
LFEYREWCPBEURE-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOCCOC(=O)C(=C)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N3O11S

> <Major_Isotope_Mass>
549.19922994

> <ALogP>
-1.4956999999999987

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00975

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Di(ethylene glycol) dimethacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OCCOCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C12H18O5/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3

> <Precursor_InChIKey>
XFCMNSHQOZQILR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
242.1154

$$$$
BTM00976
  CDK     01272321382D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7109    0.8151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C9H21S/c1-8(2,3)10(7)9(4,5)6/h1-7H3/q+1

> <InChIKey>
YADYMEQDKJULHB-UHFFFAOYSA-N

> <SMILES>
[S+](C(C)(C)C)(C(C)(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H21S

> <Major_Isotope_Mass>
161.136396672

> <ALogP>
2.1694999999999975

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00976

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Di-tert-butyl sulphide

> <Precursor_SMILES>
CC(C)(C)SC(C)(C)C

> <Precursor_InChI>
InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3

> <Precursor_InChIKey>
LNMBCRKRCIMQLW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.1129

$$$$
BTM00977
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.5108    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    5.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    3.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O8/c1-5(13)4-12(2,3)20-11-8(16)6(14)7(15)9(19-11)10(17)18/h6-9,11,14-16H,4H2,1-3H3,(H,17,18)

> <InChIKey>
IETUWDFUZNNANS-UHFFFAOYSA-N

> <SMILES>
O=C(CC(OC1OC(C(O)=O)C(C(C1O)O)O)(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O8

> <Major_Isotope_Mass>
292.1158176

> <ALogP>
-1.7299999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00977

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diacetone alcohol

> <Precursor_SMILES>
CC(=O)CC(C)(C)O

> <Precursor_InChI>
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

> <Precursor_InChIKey>
SWXVUIWOUIDPGS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0837

$$$$
BTM00978
  CDK     01272321382D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.2991    1.0161    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -0.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.0334    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    3.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    5.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    4.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    5.5259    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    5.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    7.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990    8.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   10.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    7.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    8.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    5.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    6.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966    4.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H17I3N2O10/c1-3(23)21-9-6(18)5(7(19)10(8(9)20)22-4(2)24)16(30)32-17-13(27)11(25)12(26)14(31-17)15(28)29/h11-14,17,25-27H,1-2H3,(H,21,23)(H,22,24)(H,28,29)

> <InChIKey>
NSXCWFADGVBVKY-UHFFFAOYSA-N

> <SMILES>
IC1=C(NC(=O)C)C(I)=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1NC(=O)C)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H17I3N2O10

> <Major_Isotope_Mass>
789.801738744

> <ALogP>
0.20629999999999837

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00978

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diatrizoic acid

> <Precursor_SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

> <Precursor_InChIKey>
YVPYQUNUQOZFHG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
613.7696

$$$$
BTM00979
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2471    4.8748    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.3740    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    6.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    7.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    6.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    4.8755    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    1.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    4.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    2.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H12I3N3O5/c1-4(20)18-11-8(14)7(13(24)17-3-6(22)23)9(15)12(10(11)16)19-5(2)21/h3H2,1-2H3,(H,17,24)(H,18,20)(H,19,21)(H,22,23)

> <InChIKey>
ZMMSWDCZEHRVRP-UHFFFAOYSA-N

> <SMILES>
IC1=C(NC(=O)C)C(I)=C(C(=O)NCC(O)=O)C(=C1NC(=O)C)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H12I3N3O5

> <Major_Isotope_Mass>
670.791114484

> <ALogP>
1.171899999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00979

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Diatrizoic acid

> <Precursor_SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <Precursor_InChI>
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

> <Precursor_InChIKey>
YVPYQUNUQOZFHG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
613.7696

$$$$
BTM00980
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.9904    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    5.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  3  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17BrN4O6S/c13-8(3-14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h6-8H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

> <InChIKey>
XCOJWDAOARTBRZ-UHFFFAOYSA-N

> <SMILES>
C(Br)(C#N)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17BrN4O6S

> <Major_Isotope_Mass>
424.005217364

> <ALogP>
-1.7485999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00980

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dibromoacetonitrile

> <Precursor_SMILES>
BrC(Br)C#N

> <Precursor_InChI>
InChI=1S/C2HBr2N/c3-2(4)1-5/h2H

> <Precursor_InChIKey>
NDSBDLSWTGLNQA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.8475

$$$$
BTM00981
  CDK     01272321382D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18BrN3O6S/c12-5-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

> <InChIKey>
XRPVQFLQGRGDBP-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18BrN3O6S

> <Major_Isotope_Mass>
399.009968396

> <ALogP>
-1.9154000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00981

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dibromomethane

> <Precursor_SMILES>
BrCBr

> <Precursor_InChI>
InChI=1S/CH2Br2/c2-1-3/h1H2

> <Precursor_InChIKey>
FJBFPHVGVWTDIP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
171.8523

$$$$
BTM00982
  CDK     01272321382D

 36 35  0  0  0  0  0  0  0  0999 V2000
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H37N3O10S/c1-3-5-9-34-19(29)11-16(22(33)35-10-6-4-2)36-13-15(20(30)24-12-18(27)28)25-17(26)8-7-14(23)21(31)32/h14-16H,3-13,23H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)

> <InChIKey>
NRXXMLHKLJIPPB-UHFFFAOYSA-N

> <SMILES>
O=C(OCCCC)C(CC(=O)OCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H37N3O10S

> <Major_Isotope_Mass>
535.219965384

> <ALogP>
-3.996799999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00982

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dibutyl maleate

> <Precursor_SMILES>
CCCCOC(=O)\C=C/C(=O)OCCCC

> <Precursor_InChI>
InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-

> <Precursor_InChIKey>
JBSLOWBPDRZSMB-FPLPWBNLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.1361

$$$$
BTM00983
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9162    1.7608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    4.0106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    1.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    8.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    7.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    7.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    4.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157    4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157    6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    7.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    4.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143    2.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 17  3  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H27NO6S2/c1-3-5-7-16(8-6-4-2)15(23)24-14-11(19)9(17)10(18)12(22-14)13(20)21/h9-12,14,17-19H,3-8H2,1-2H3,(H,20,21)

> <InChIKey>
OYWLMSFBFDPVQF-UHFFFAOYSA-N

> <SMILES>
S=C(SC1C(C(O)C(C(O1)C(O)=O)O)O)N(CCCC)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H27NO6S2

> <Major_Isotope_Mass>
381.127979584

> <ALogP>
-1.603799999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00983

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dibutylcarbadithioic acid

> <Precursor_SMILES>
CCCCN(CCCC)C(S)=S

> <Precursor_InChI>
InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)

> <Precursor_InChIKey>
SZRLKIKBPASKQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0958

$$$$
BTM00984
  CDK     01272321382D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H34N4O6S3/c1-3-5-9-23(10-6-4-2)19(30)32-31-12-14(17(27)21-11-16(25)26)22-15(24)8-7-13(20)18(28)29/h13-14H,3-12,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

> <InChIKey>
QSRMBMDROCYOIZ-UHFFFAOYSA-N

> <SMILES>
S=C(SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)N(CCCC)CCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H34N4O6S3

> <Major_Isotope_Mass>
510.16404780799996

> <ALogP>
-2.319000000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00984

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dibutylcarbadithioic acid

> <Precursor_SMILES>
CCCCN(CCCC)C(S)=S

> <Precursor_InChI>
InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)

> <Precursor_InChIKey>
SZRLKIKBPASKQH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0958

$$$$
BTM00985
  CDK     01272321382D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18ClN3O6S/c12-5-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

> <InChIKey>
CHJNQYVYXPYGEW-UHFFFAOYSA-N

> <SMILES>
C(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18ClN3O6S

> <Major_Isotope_Mass>
355.060483976

> <ALogP>
-2.126900000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00985

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dichloromethane

> <Precursor_SMILES>
ClCCl

> <Precursor_InChI>
InChI=1S/CH2Cl2/c2-1-3/h1H2

> <Precursor_InChIKey>
YMWUJEATGCHHMB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
83.95335

$$$$
BTM00986
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.5911    1.7840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    1.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    4.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    4.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712    6.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723    7.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    7.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    8.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512    6.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    7.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693    4.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  2 19  1  0  0  0  0 
 20 14  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)

> <InChIKey>
JXIKYYSIYCILNG-UHFFFAOYSA-N

> <SMILES>
ClC1=C(NC2=C(C=CC=C2)CC(=O)OC3OC(C(O)C(O)C3O)C(O)=O)C(Cl)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H19Cl2NO8

> <Major_Isotope_Mass>
471.048771928

> <ALogP>
3.0554999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00986

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diclofenac

> <Precursor_SMILES>
OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1

> <Precursor_InChI>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

> <Precursor_InChIKey>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
295.0166

$$$$
BTM00987
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.2095    5.4197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    2.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.9711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    5.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7637    0.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735    0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H14Cl2N2O3/c17-11-5-3-6-12(18)16(11)20-13-7-2-1-4-10(13)8-14(21)19-9-15(22)23/h1-7,20H,8-9H2,(H,19,21)(H,22,23)

> <InChIKey>
UDVCVYPCPDIUJA-UHFFFAOYSA-N

> <SMILES>
ClC1=C(NC2=C(C=CC=C2)CC(=O)NCC(O)=O)C(Cl)=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H14Cl2N2O3

> <Major_Isotope_Mass>
352.038147668

> <ALogP>
4.0211

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00987

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Diclofenac

> <Precursor_SMILES>
OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1

> <Precursor_InChI>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

> <Precursor_InChIKey>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
295.0166

$$$$
BTM00988
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H19NO8/c12-3-1-11-2-4-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10-15H,1-4H2,(H,16,17)

> <InChIKey>
GXJPLJMUOYURLH-UHFFFAOYSA-N

> <SMILES>
O(CCNCCO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H19NO8

> <Major_Isotope_Mass>
281.111066568

> <ALogP>
-2.9392999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00988

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethanolamine

> <Precursor_SMILES>
OCCNCCO

> <Precursor_InChI>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <Precursor_InChIKey>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
105.0789

$$$$
BTM00989
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H11NO5S/c6-3-1-5-2-4-10-11(7,8)9/h5-6H,1-4H2,(H,7,8,9)

> <InChIKey>
ZNKHFMAZRBUUST-UHFFFAOYSA-N

> <SMILES>
O(CCNCCO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H11NO5S

> <Major_Isotope_Mass>
185.035793452

> <ALogP>
-1.3434

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00989

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethanolamine

> <Precursor_SMILES>
OCCNCCO

> <Precursor_InChI>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <Precursor_InChIKey>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
105.0789

$$$$
BTM00990
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8626    1.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O9/c11-1-2-17-3-4-18-10-7(14)5(12)6(13)8(19-10)9(15)16/h5-8,10-14H,1-4H2,(H,15,16)

> <InChIKey>
NCKCTFZOBPZWNN-UHFFFAOYSA-N

> <SMILES>
O(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O9

> <Major_Isotope_Mass>
282.095082156

> <ALogP>
-2.672999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00990

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethylene glycol

> <Precursor_SMILES>
OCCOCCO

> <Precursor_InChI>
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <Precursor_InChIKey>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0629

$$$$
BTM00991
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.4952   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O6S/c5-1-2-9-3-4-10-11(6,7)8/h5H,1-4H2,(H,6,7,8)

> <InChIKey>
CKKQNAYCAVMZGX-UHFFFAOYSA-N

> <SMILES>
O(CCO)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O6S

> <Major_Isotope_Mass>
186.01980903999998

> <ALogP>
-1.0771

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00991

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethylene glycol

> <Precursor_SMILES>
OCCOCCO

> <Precursor_InChI>
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <Precursor_InChIKey>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0629

$$$$
BTM00992
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.2131    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O9/c1-17-2-3-18-4-5-19-11-8(14)6(12)7(13)9(20-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)

> <InChIKey>
ZCRXTOSPDXRSHO-UHFFFAOYSA-N

> <SMILES>
O(CCOC)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O9

> <Major_Isotope_Mass>
296.11073222

> <ALogP>
-2.2644999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00992

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethylene glycol monomethyl ether

> <Precursor_SMILES>
COCCOCCO

> <Precursor_InChI>
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

> <Precursor_InChIKey>
SBASXUCJHJRPEV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0786

$$$$
BTM00993
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.4952    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O6S/c1-9-2-3-10-4-5-11-12(6,7)8/h2-5H2,1H3,(H,6,7,8)

> <InChIKey>
UBVJCUOIVMEVCX-UHFFFAOYSA-N

> <SMILES>
O(CCOC)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O6S

> <Major_Isotope_Mass>
200.03545910399998

> <ALogP>
-0.6686000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00993

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethylene glycol monomethyl ether

> <Precursor_SMILES>
COCCOCCO

> <Precursor_InChI>
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

> <Precursor_InChIKey>
SBASXUCJHJRPEV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
120.0786

$$$$
BTM00994
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.1360    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324    3.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324    3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275    5.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    5.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    3.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    3.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    8.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    7.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    8.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    5.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    3.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699    2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    5.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572    5.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O9/c17-11-12(18)14(15(20)21)25-16(13(11)19)24-9-7-22-6-8-23-10-4-2-1-3-5-10/h1-5,11-14,16-19H,6-9H2,(H,20,21)

> <InChIKey>
QRKDJFBJPLJGQW-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=CC=C1)CCOCCOC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O9

> <Major_Isotope_Mass>
358.126382284

> <ALogP>
-0.3739999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00994

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethylene glycol monophenyl ether

> <Precursor_SMILES>
OCCOCCOC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2

> <Precursor_InChIKey>
ZUAURMBNZUCEAF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0942

$$$$
BTM00995
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.7223   -1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6212   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6212    0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -0.9598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O6S/c11-17(12,13)16-9-7-14-6-8-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,11,12,13)

> <InChIKey>
VHRRGLLPCMTNMR-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=CC=C1)CCOCCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O6S

> <Major_Isotope_Mass>
262.051109168

> <ALogP>
1.2219000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00995

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Diethylene glycol monophenyl ether

> <Precursor_SMILES>
OCCOCCOC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2

> <Precursor_InChIKey>
ZUAURMBNZUCEAF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.0942

$$$$
BTM00996
  CDK     01272321382D

 39 44  0  0  1  0  0  0  0  0999 V2000
    3.6514    7.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3787   -1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -4.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -7.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907   -4.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978   -7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -8.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7  5  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  6  0  0  0 
 13 22  1  1  0  0  0 
 12 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
  9 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  0  0  0  0 
  8 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 17  1  0  0  0  0 
 34 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H42O10/c1-27-8-5-16(38-26-23(33)21(31)22(32)24(39-26)25(34)35)12-15(27)3-4-19-18(27)6-9-28(2)17(7-10-29(19,28)36)14-11-20(30)37-13-14/h11,15-19,21-24,26,31-33,36H,3-10,12-13H2,1-2H3,(H,34,35)/t15-,16+,17-,18+,19-,21?,22?,23?,24?,26?,27+,28-,29+/m1/s1

> <InChIKey>
FAQJJEYFAKAVJR-KTXAYKKMSA-N

> <SMILES>
O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](OC6OC(C(C(C6O)O)O)C(O)=O)CC5)CC4)C)CC3)CC2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H42O10

> <Major_Isotope_Mass>
550.277797544

> <ALogP>
-1.6771999999999971

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00996

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Digitoxigenin

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

> <Precursor_InChIKey>
XZTUSOXSLKTKJQ-CESUGQOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00997
  CDK     01272321382D

 31 35  0  0  1  0  0  0  0  0999 V2000
    3.6514    7.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3787   -1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -4.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -4.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -5.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7  5  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 11 21  1  6  0  0  0 
 13 22  1  1  0  0  0 
 12 23  1  1  0  0  0 
 23 24  1  0  0  0  0 
  8 24  1  0  0  0  0 
  9 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  7 26  1  0  0  0  0 
  8 27  1  1  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  2  0  0  0  0 
 29 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O7S/c1-21-8-5-16(30-31(26,27)28)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)25)14-11-20(24)29-13-14/h11,15-19,25H,3-10,12-13H2,1-2H3,(H,26,27,28)/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

> <InChIKey>
FNWNMVFHQXKXPR-CESUGQOBSA-N

> <SMILES>
O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](OS(O)(=O)=O)CC5)CC4)C)CC3)CC2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O7S

> <Major_Isotope_Mass>
454.20252442799995

> <ALogP>
-0.08129999999999943

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM00997

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Digitoxigenin

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

> <Precursor_InChI>
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

> <Precursor_InChIKey>
XZTUSOXSLKTKJQ-CESUGQOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
374.2457

$$$$
BTM00998
  CDK     01272321382D

 59 66  0  0  1  0  0  0  0  0999 V2000
    3.6514    7.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3787   -1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -4.0602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2789   -4.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -6.3115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5768   -7.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5765   -8.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8754   -9.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8754  -10.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1747  -11.5642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4740  -10.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7729  -11.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7727  -13.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4729  -13.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719  -15.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7707  -16.0665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7705  -17.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0705  -15.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0715  -13.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3693  -16.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1725  -16.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4740   -9.3137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1747   -8.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7733   -8.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1740  -13.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -6.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8775   -4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1753   -7.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    3.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  6  1  0  0  0  0 
  7  5  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 18 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  6  0  0  0 
 23 24  1  0  0  0  0 
 25 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 28 27  1  6  0  0  0 
 28 29  1  0  0  0  0 
 30 29  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 34  1  0  0  0  0 
 33 35  1  1  0  0  0 
 30 36  1  6  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 23 38  1  0  0  0  0 
 37 39  1  1  0  0  0 
 25 40  1  6  0  0  0 
 21 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 18 42  1  0  0  0  0 
 41 43  1  1  0  0  0 
 20 44  1  6  0  0  0 
 16 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 13 46  1  0  0  0  0 
 14 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 11 48  1  6  0  0  0 
 13 49  1  1  0  0  0 
 12 50  1  1  0  0  0 
 50 51  1  0  0  0  0 
  8 51  1  0  0  0  0 
 51 52  1  1  0  0  0 
  9 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
  7 54  1  0  0  0  0 
  8 55  1  1  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  2  0  0  0  0 
 57 52  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C41H64O17S/c1-19-36(46)28(42)15-34(52-19)56-38-21(3)54-35(17-30(38)44)57-37-20(2)53-33(16-29(37)43)55-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(58-59(48,49)50)40(5)25(9-11-41(26,40)47)22-12-32(45)51-18-22/h12,19-21,23-31,33-38,42-44,46-47H,6-11,13-18H2,1-5H3,(H,48,49,50)/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

> <InChIKey>
MLGXKYIEKGHSDT-PUGKRICDSA-N

> <SMILES>
O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5([C@@H](C[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](C8)O)C)[C@H](C7)O)C)[C@H](C6)O)C)CC5)CC4)C)C[C@H]3OS(O)(=O)=O)CC2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C41H64O17S

> <Major_Isotope_Mass>
860.386421588

> <ALogP>
-3.727000000000007

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00998

> <Reaction>
12-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0506

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Digoxin

> <Precursor_SMILES>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C

> <Precursor_InChI>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

> <Precursor_InChIKey>
LTMHDMANZUZIPE-PUGKRICDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
780.4296

$$$$
BTM00999
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO8/c1-5(14)3-13-4-6(2)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h5-10,12-17H,3-4H2,1-2H3,(H,18,19)

> <InChIKey>
BGCSCZRTJFLHOQ-UHFFFAOYSA-N

> <SMILES>
O(C(CNCC(O)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO8

> <Major_Isotope_Mass>
309.142366696

> <ALogP>
-2.9607000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM00999

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diisopropanolamine

> <Precursor_SMILES>
CC(O)CNCC(C)O

> <Precursor_InChI>
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3

> <Precursor_InChIKey>
LVTYICIALWPMFW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
133.1102

$$$$
BTM01000
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H15NO5S/c1-5(8)3-7-4-6(2)12-13(9,10)11/h5-8H,3-4H2,1-2H3,(H,9,10,11)

> <InChIKey>
HSIVKLUFEUOOKW-UHFFFAOYSA-N

> <SMILES>
O(C(CNCC(O)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H15NO5S

> <Major_Isotope_Mass>
213.06709358

> <ALogP>
-1.3647999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01000

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Diisopropanolamine

> <Precursor_SMILES>
CC(O)CNCC(C)O

> <Precursor_InChI>
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3

> <Precursor_InChIKey>
LVTYICIALWPMFW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
133.1102

$$$$
BTM01001
  CDK     01272321382D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -4.0061    3.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    3.6137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9049    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    4.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    5.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    3.1414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3801    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7540    5.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2457    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8552    3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1279    6.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6196    6.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5018    7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8923    8.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9936    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8758    8.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6031    5.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4813    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    1.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9730    2.6690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5825    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0742    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6837   -0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9564    2.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
 12  4  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 12 16  1  6  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H34N4O8S2/c1-12-9-36-14(3)20(12)26(13(2)8-34-4)18(28)11-35-10-16(21(31)24-7-19(29)30)25-17(27)6-5-15(23)22(32)33/h9,13,15-16H,5-8,10-11,23H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)(H,32,33)/t13-,15?,16?/m0/s1

> <InChIKey>
JGBINGXXXIQQQE-JEYLPNPQSA-N

> <SMILES>
C(C(=O)N(C1=C(SC=C1C)C)[C@H](COC)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H34N4O8S2

> <Major_Isotope_Mass>
546.181806048

> <ALogP>
-1.0123999999999986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01001

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dimethenamid-P

> <Precursor_SMILES>
COC[C@H](C)N(C(=O)CCl)C1=C(C)SC=C1C

> <Precursor_InChI>
InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1

> <Precursor_InChIKey>
JLYFCTQDENRSOL-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
275.0746

$$$$
BTM01002
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0192   -1.2396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.0102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    5.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    4.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    1.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    4.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 11  3  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15NO6S2/c1-10(2)9(17)18-8-5(13)3(11)4(12)6(16-8)7(14)15/h3-6,8,11-13H,1-2H3,(H,14,15)

> <InChIKey>
OLOUWXYUEGXEKI-UHFFFAOYSA-N

> <SMILES>
S=C(SC1C(C(O)C(C(O1)C(O)=O)O)O)N(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15NO6S2

> <Major_Isotope_Mass>
297.03407919999995

> <ALogP>
-0.37300000000000033

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01002

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dimethyldithiocarbamic acid

> <Precursor_SMILES>
CN(C)C(S)=S

> <Precursor_InChI>
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

> <Precursor_InChIKey>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0019

$$$$
BTM01003
  CDK     01272321382D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H22N4O6S3/c1-17(2)13(24)26-25-6-8(11(21)15-5-10(19)20)16-9(18)4-3-7(14)12(22)23/h7-8H,3-6,14H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

> <InChIKey>
BTGGWLPSNZJUIB-UHFFFAOYSA-N

> <SMILES>
S=C(SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)N(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H22N4O6S3

> <Major_Isotope_Mass>
426.07014742399997

> <ALogP>
-1.0881999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01003

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dimethyldithiocarbamic acid

> <Precursor_SMILES>
CN(C)C(S)=S

> <Precursor_InChI>
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

> <Precursor_InChIKey>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0019

$$$$
BTM01004
  CDK     01272321382D

 29 30  0  0  1  0  0  0  0  0999 V2000
    4.3587    1.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    2.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -2.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -3.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -3.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    2.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4359    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    2.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    4.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    6.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    7.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    6.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    7.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    2.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  6  0  0  0 
 18  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  11   1
M  CHG  1  13  -1
M  END
> <InChI>
InChI=1S/C16H20N2O11/c1-3-6(2)8-4-7(17(24)25)5-9(18(26)27)13(8)28-16-12(21)10(19)11(20)14(29-16)15(22)23/h4-6,10-12,14,16,19-21H,3H2,1-2H3,(H,22,23)/t6-,10?,11?,12?,14?,16?/m0/s1

> <InChIKey>
GGHKFRXZSNYICL-VDNAZWGFSA-N

> <SMILES>
O=[N+]([O-])C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=CC(=C1)[N+](=O)[O-])[C@H](CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20N2O11

> <Major_Isotope_Mass>
416.10670946

> <ALogP>
0.7289000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01004

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoseb

> <Precursor_SMILES>
CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m0/s1

> <Precursor_InChIKey>
OWZPCEFYPSAJFR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.0746

$$$$
BTM01005
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
    1.0390    3.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    2.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    3.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -2.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -2.0095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8587   -3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    3.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.4910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    3.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 17  1  6  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  6  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  11   1
M  CHG  1  13  -1
M  END
> <InChI>
InChI=1S/C10H12N2O8S/c1-3-6(2)8-4-7(11(13)14)5-9(12(15)16)10(8)20-21(17,18)19/h4-6H,3H2,1-2H3,(H,17,18,19)/t6-/m0/s1

> <InChIKey>
FZOLIOZURWIRKO-LURJTMIESA-N

> <SMILES>
O=[N+]([O-])C1=C(OS(O)(=O)=O)C(=CC(=C1)[N+](=O)[O-])[C@H](CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12N2O8S

> <Major_Isotope_Mass>
320.031436344

> <ALogP>
2.1383

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01005

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Dinoseb

> <Precursor_SMILES>
CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <Precursor_InChI>
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m0/s1

> <Precursor_InChIKey>
OWZPCEFYPSAJFR-LURJTMIESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
240.0746

$$$$
BTM01006
  CDK     01272321382D

 42 48  0  0  1  0  0  0  0  0999 V2000
    5.3113    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4681   -0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.8680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1599   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4343   -2.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1638   -2.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1638   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -3.8680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0609   -4.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1599    0.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0416    1.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5780    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952    2.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5249    3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6590   -6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529   -4.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9685   -3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2725   -4.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2495   -1.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6621   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -2.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9530    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550    0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7 17  1  6  0  0  0 
  9 18  1  1  0  0  0 
  8 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  4  1  1  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  6  0  0  0 
 21 25  1  1  0  0  0 
  2 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1 29  1  0  0  0  0 
 28 30  1  6  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 13  1  0  0  0  0 
 37 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H50O9/c1-16-7-12-33(39-15-16)17(2)24-23(42-33)14-22-20-6-5-18-13-19(8-10-31(18,3)21(20)9-11-32(22,24)4)40-30-27(36)25(34)26(35)28(41-30)29(37)38/h5,16-17,19-28,30,34-36H,6-15H2,1-4H3,(H,37,38)/t16-,17+,19+,20-,21+,22+,23+,24+,25?,26?,27?,28?,30?,31+,32+,33-/m1/s1

> <InChIKey>
MIHSFVNNZHMPJL-NSLRVNGGSA-N

> <SMILES>
O1[C@@]2(O[C@H]3C[C@H]4[C@H]5[C@@H]([C@@]6(C(C[C@@H](OC7OC(C(C(C7O)O)O)C(O)=O)CC6)=CC5)C)CC[C@@]4([C@H]3[C@@H]2C)C)CC[C@H](C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H50O9

> <Major_Isotope_Mass>
590.34548318

> <ALogP>
-1.3676000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01006

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Diosgenin

> <Precursor_SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <Precursor_InChI>
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <Precursor_InChIKey>
WQLVFSAGQJTQCK-VKROHFNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
414.3133

$$$$
BTM01007
  CDK     01272321382D

 34 39  0  0  1  0  0  0  0  0999 V2000
    3.5294   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1693   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -4.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6683   -4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -3.7048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1720   -3.7048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9220   -2.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4220   -2.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1720   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6720   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4220   -2.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9220   -2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -2.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5453   -2.7176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9156   -2.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -2.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0212   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1720   -1.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6720   -1.1067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    0.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7 17  1  6  0  0  0 
  9 18  1  1  0  0  0 
  8 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  4  1  1  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  6  0  0  0 
 21 25  1  1  0  0  0 
  2 26  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1 29  1  0  0  0  0 
 28 30  1  6  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H42O6S/c1-16-7-12-27(31-15-16)17(2)24-23(32-27)14-22-20-6-5-18-13-19(33-34(28,29)30)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24H,6-15H2,1-4H3,(H,28,29,30)/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <InChIKey>
UAJPWIMNFCZZQS-VKROHFNGSA-N

> <SMILES>
O1[C@@]2(O[C@H]3C[C@H]4[C@H]5[C@@H]([C@@]6(C(C[C@@H](OS(O)(=O)=O)CC6)=CC5)C)CC[C@@]4([C@H]3[C@@H]2C)C)CC[C@H](C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H42O6S

> <Major_Isotope_Mass>
494.270210064

> <ALogP>
0.22829999999999845

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01007

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Diosgenin

> <Precursor_SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <Precursor_InChI>
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <Precursor_InChIKey>
WQLVFSAGQJTQCK-VKROHFNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
414.3133

$$$$
BTM01008
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.6870    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    3.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5815    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    2.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    1.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    2.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    7.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    7.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    7.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    5.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    1.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    4.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30O13/c17-1-15(2-18,3-19)6-27-7-16(4-20,5-21)8-28-14-11(24)9(22)10(23)12(29-14)13(25)26/h9-12,14,17-24H,1-8H2,(H,25,26)

> <InChIKey>
QJEKVOSXMRYWKM-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)CO)CC(CO)(CO)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30O13

> <Major_Isotope_Mass>
430.16864101999994

> <ALogP>
-5.207399999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01008

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipentaerythritol

> <Precursor_SMILES>
OCC(CO)(CO)COCC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2

> <Precursor_InChIKey>
TXBCBTDQIULDIA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.1365

$$$$
BTM01009
  CDK     01272321382D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.7942    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337   -0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.4095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H22O10S/c11-1-9(2-12,3-13)6-19-7-10(4-14,5-15)8-20-21(16,17)18/h11-15H,1-8H2,(H,16,17,18)

> <InChIKey>
PPGSBPKRDQHXAK-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)CO)CC(CO)(CO)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22O10S

> <Major_Isotope_Mass>
334.093367904

> <ALogP>
-3.6114999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01009

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipentaerythritol

> <Precursor_SMILES>
OCC(CO)(CO)COCC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2

> <Precursor_InChIKey>
TXBCBTDQIULDIA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.1365

$$$$
BTM01010
  CDK     01272321382D

 49 49  0  0  0  0  0  0  0  0999 V2000
    9.4167    3.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    2.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605    3.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172    5.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0188    5.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101    7.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6169    5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9133    5.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8652    4.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8333    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3252    1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3096    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2778    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    5.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    4.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    3.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    3.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    3.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    3.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    7.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017    8.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    7.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    8.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    7.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    8.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    9.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   10.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   10.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   11.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    9.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   10.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 21 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
  2 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 35  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H40O18/c1-6-19(32)43-13-30(14-44-20(33)7-2,15-45-21(34)8-3)11-42-12-31(16-46-22(35)9-4,17-47-23(36)10-5)18-48-29-26(39)24(37)25(38)27(49-29)28(40)41/h6-10,24-27,29,37-39H,1-5,11-18H2,(H,40,41)

> <InChIKey>
ZUEGIVVMOSCFOP-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC1OC(C(O)=O)C(C(C1O)O)O)C=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H40O18

> <Major_Isotope_Mass>
700.22146444

> <ALogP>
-0.35739999999999844

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01010

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipentaerythritol pentaacrylate

> <Precursor_SMILES>
OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

> <Precursor_InChI>
InChI=1S/C25H32O12/c1-6-19(27)33-14-24(11-26,15-34-20(28)7-2)12-32-13-25(16-35-21(29)8-3,17-36-22(30)9-4)18-37-23(31)10-5/h6-10,26H,1-5,11-18H2

> <Precursor_InChIKey>
INXWLSDYDXPENO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
524.1893

$$$$
BTM01011
  CDK     01272321382D

 41 40  0  0  0  0  0  0  0  0999 V2000
    3.6026   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -5.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2402   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6816   -2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2304   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076   -5.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1327   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5741   -2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969   -2.7877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979   -3.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6099   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 21 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
  2 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  2  0  0  0  0 
 39 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H32O15S/c1-6-19(26)35-13-24(14-36-20(27)7-2,15-37-21(28)8-3)11-34-12-25(16-38-22(29)9-4,17-39-23(30)10-5)18-40-41(31,32)33/h6-10H,1-5,11-18H2,(H,31,32,33)

> <InChIKey>
YNAGPJZEEIMQOW-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COS(O)(=O)=O)C=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H32O15S

> <Major_Isotope_Mass>
604.146191324

> <ALogP>
1.2385000000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01011

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipentaerythritol pentaacrylate

> <Precursor_SMILES>
OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

> <Precursor_InChI>
InChI=1S/C25H32O12/c1-6-19(27)33-14-24(11-26,15-34-20(28)7-2)12-32-13-25(16-35-21(29)8-3,17-36-22(30)9-4)18-37-23(31)10-5/h6-10,26H,1-5,11-18H2

> <Precursor_InChIKey>
INXWLSDYDXPENO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
524.1893

$$$$
BTM01012
  CDK     01272321382D

 57 56  0  0  0  0  0  0  0  0999 V2000
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011   -2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1523   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -5.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    5.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    7.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6324    7.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    8.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5705    3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347    4.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 21 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
  2 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  2  0  0  0  0 
 40 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 51 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 55 57  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H49N3O18S/c1-5-27(43)52-18-34(15-39,19-53-28(44)6-2)16-51-17-35(20-54-29(45)7-3,21-55-30(46)8-4)22-56-31(47)11-12-57-14-24(32(48)37-13-26(41)42)38-25(40)10-9-23(36)33(49)50/h5-8,23-24,39H,1-4,9-22,36H2,(H,37,48)(H,38,40)(H,41,42)(H,49,50)

> <InChIKey>
HFKVBQDNVJUARH-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)CO)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H49N3O18S

> <Major_Isotope_Mass>
831.273182728

> <ALogP>
-1.9332000000000005

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01012

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipentaerythritol pentaacrylate

> <Precursor_SMILES>
OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

> <Precursor_InChI>
InChI=1S/C25H32O12/c1-6-19(27)33-14-24(11-26,15-34-20(28)7-2)12-32-13-25(16-35-21(29)8-3,17-36-22(30)9-4)18-37-23(31)10-5/h6-10,26H,1-5,11-18H2

> <Precursor_InChIKey>
INXWLSDYDXPENO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
524.1893

$$$$
BTM01013
  CDK     01272321382D

 57 56  0  0  0  0  0  0  0  0999 V2000
   10.6324    7.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    7.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    5.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5705    3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347    4.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0119    4.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5249    2.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6555   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1327   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    8.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 21 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
  2 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 33 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  2  0  0  0  0 
 40 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 51 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 55 57  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H49N3O18S/c1-5-27(43)52-18-34(15-39,16-51-17-35(20-53-28(44)6-2,21-54-29(45)7-3)22-55-30(46)8-4)19-56-31(47)11-12-57-14-24(32(48)37-13-26(41)42)38-25(40)10-9-23(36)33(49)50/h5-8,23-24,39H,1-4,9-22,36H2,(H,37,48)(H,38,40)(H,41,42)(H,49,50)

> <InChIKey>
WGRYPCGDUHYJGK-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CO)C=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H49N3O18S

> <Major_Isotope_Mass>
831.273182728

> <ALogP>
-1.9332000000000005

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01013

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipentaerythritol pentaacrylate

> <Precursor_SMILES>
OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

> <Precursor_InChI>
InChI=1S/C25H32O12/c1-6-19(27)33-14-24(11-26,15-34-20(28)7-2)12-32-13-25(16-35-21(29)8-3,17-36-22(30)9-4)18-37-23(31)10-5/h6-10,26H,1-5,11-18H2

> <Precursor_InChIKey>
INXWLSDYDXPENO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
524.1893

$$$$
BTM01014
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.0050    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    2.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O10/c1-3-5-15(6-4-2,13(21)22)14(23)25-12-9(18)7(16)8(17)10(24-12)11(19)20/h7-10,12,16-18H,3-6H2,1-2H3,(H,19,20)(H,21,22)

> <InChIKey>
MVBPBVLSKRIGRS-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(CCC)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O10

> <Major_Isotope_Mass>
364.13694696799996

> <ALogP>
-3.0001999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01014

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipropylmalonic acid

> <Precursor_SMILES>
CCCC(CCC)(C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
DIRSQLKNZQKDBK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01015
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.4460   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO5/c1-3-5-11(6-4-2,10(16)17)9(15)12-7-8(13)14/h3-7H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

> <InChIKey>
FLHIIXKXLKSPAA-UHFFFAOYSA-N

> <SMILES>
O=C(O)C(C(=O)NCC(O)=O)(CCC)CCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO5

> <Major_Isotope_Mass>
245.126322708

> <ALogP>
-2.0345999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01015

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dipropylmalonic acid

> <Precursor_SMILES>
CCCC(CCC)(C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
DIRSQLKNZQKDBK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01016
  CDK     01272321382D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.9678   12.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   10.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   10.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   10.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   10.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   10.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   10.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   10.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   10.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   10.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296   10.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   10.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   10.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293   10.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6257   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   10.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2238   10.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5254   10.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8218   11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1235   10.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7215   10.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0180   11.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3196   10.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607   10.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   12.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   13.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1611   12.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4581   13.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1693   10.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4708   10.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511   10.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520    8.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705   14.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694   15.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   15.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(29)35-28-25(32)23(30)24(31)26(36-28)27(33)34/h23-26,28,30-32H,2-21H2,1H3,(H,33,34)

> <InChIKey>
UKQZHYGVQJNMQX-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H52O8

> <Major_Isotope_Mass>
516.366218624

> <ALogP>
-7.427900000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01016

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Docosanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

> <Precursor_InChIKey>
UKMSUNONTOPOIO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.3341

$$$$
BTM01017
  CDK     01272321382D

 28 27  0  0  0  0  0  0  0  0999 V2000
   27.2798   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)

> <InChIKey>
YQPHTLSGFSVOOM-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H47NO3

> <Major_Isotope_Mass>
397.355594364

> <ALogP>
-6.4623000000000035

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01017

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Docosanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

> <Precursor_InChIKey>
UKMSUNONTOPOIO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
340.3341

$$$$
BTM01018
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   14.2773    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2722    5.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    6.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6741    5.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725    6.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    7.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    8.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152    8.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   10.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   10.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   10.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H30O10/c19-11(20)9-7-5-3-1-2-4-6-8-10-12(21)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h13-16,18,22-24H,1-10H2,(H,19,20)(H,25,26)

> <InChIKey>
XSPUVGHFVYQLOG-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H30O10

> <Major_Isotope_Mass>
406.18389716

> <ALogP>
-4.5162

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01018

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Dodecanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
TVIDDXQYHWJXFK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.1518

$$$$
BTM01019
  CDK     01272321382D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H25NO5/c16-12(15-11-14(19)20)9-7-5-3-1-2-4-6-8-10-13(17)18/h1-11H2,(H,15,16)(H,17,18)(H,19,20)

> <InChIKey>
PKSHJFXDQYGXJP-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H25NO5

> <Major_Isotope_Mass>
287.17327290000003

> <ALogP>
-3.5506000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01019

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Dodecanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

> <Precursor_InChIKey>
TVIDDXQYHWJXFK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
230.1518

$$$$
BTM01020
  CDK     01272321382D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.5668    3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4652   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7643   -1.5006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0633   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3624   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6613   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9605   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9607   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2594   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5586   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8575   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8573    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1567   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1569   -2.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4556   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3627   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0637   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6618   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6621   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9612   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2601   -5.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9615   -7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-5-2-13(8-16(19)28)24(35)36-10-12-1-4-17-18(7-12)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
UKCFDHQXZGVXJD-UHFFFAOYSA-N

> <SMILES>
O=C(OCC1CC2OC2CC1)C3CC(O)C(CC3)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H37N3O10S

> <Major_Isotope_Mass>
559.219965384

> <ALogP>
-3.5660000000000034

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01020

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
ECC

> <Precursor_SMILES>
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1

> <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

> <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1361

$$$$
BTM01021
  CDK     01272321382D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.5668    3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7643   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4652   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4648   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4646   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635   -6.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7633   -7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -8.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0622   -8.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0619   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3609  -10.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6600   -9.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3606  -12.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0615  -12.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6595  -12.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652   -7.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665   -5.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-8-13(2-4-16(19)28)24(35)36-10-12-1-5-17-18(7-12)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
TZMZGMXAUAFPOY-UHFFFAOYSA-N

> <SMILES>
O=C(OCC1CC2OC2CC1)C3CC(C(O)CC3)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H37N3O10S

> <Major_Isotope_Mass>
559.219965384

> <ALogP>
-3.5660000000000034

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01021

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
ECC

> <Precursor_SMILES>
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1

> <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

> <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1361

$$$$
BTM01022
  CDK     01272321382D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -2.9687    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4652   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7643   -1.5006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0633   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3624   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6613   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9605   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9607   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2594   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5586   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8575   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8573    0.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1567   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1569   -2.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4556   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3627   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0637   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6618   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6621   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9612   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2601   -5.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9615   -7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
  9 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-5-1-12(7-16(19)28)10-36-24(35)13-2-4-17-18(8-13)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
RLUCSWUTOMANGM-UHFFFAOYSA-N

> <SMILES>
O=C(OCC1CC(O)C(CC1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C2CC3OC3CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H37N3O10S

> <Major_Isotope_Mass>
559.219965384

> <ALogP>
-3.5660000000000034

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01022

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
ECC

> <Precursor_SMILES>
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1

> <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

> <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1361

$$$$
BTM01023
  CDK     01272321382D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -2.9687    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7643   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4652   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659   -3.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4648   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4646   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635   -6.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7633   -7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -8.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0622   -8.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0619   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3609  -10.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6600   -9.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3606  -12.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0615  -12.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6595  -12.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   -6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652   -7.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665   -5.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
  7 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-7-12(1-4-16(19)28)10-36-24(35)13-2-5-17-18(8-13)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
TZYDZCAJXDIJPO-UHFFFAOYSA-N

> <SMILES>
O=C(OCC1CC(C(O)CC1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C2CC3OC3CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H37N3O10S

> <Major_Isotope_Mass>
559.219965384

> <ALogP>
-3.5660000000000034

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01023

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
ECC

> <Precursor_SMILES>
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1

> <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

> <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1361

$$$$
BTM01024
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C10H22NOS/c1-5-8-11(9-6-2)10(12)13(4)7-3/h5-9H2,1-4H3/q+1

> <InChIKey>
VBOKVYOEONUUBS-UHFFFAOYSA-N

> <SMILES>
[S+](C(=O)N(CCC)CCC)(CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22NOS

> <Major_Isotope_Mass>
204.142210324

> <ALogP>
-0.11160000000000081

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01024

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
EPTC

> <Precursor_SMILES>
CCCN(CCC)C(=O)SCC

> <Precursor_InChI>
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

> <Precursor_InChIKey>
GUVLYNGULCJVDO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.1187

$$$$
BTM01025
  CDK     01272321382D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3668    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    3.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314    9.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    8.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    7.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    8.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    8.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   10.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   10.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   11.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 12  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 21  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H39NO13/c1-6-12(2)22(33)39-15-8-10-27-9-7-14(16(15)27)11-37-24(34)26(36,25(4,5)35)13(3)38-23-19(30)17(28)18(29)20(40-23)21(31)32/h6-7,13,15-20,23,28-30,35-36H,8-11H2,1-5H3,(H,31,32)/b12-6-/t13-,15+,16+,17?,18?,19?,20?,23?,26-/m0/s1

> <InChIKey>
WMRYNWBJSJFDIS-RWKPBNGXSA-N

> <SMILES>
O=C(O[C@H]1[C@@H]2N(CC=C2COC(=O)[C@](O)(C(O)(C)C)[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)C)CC1)/C(=C\C)/C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H39NO13

> <Major_Isotope_Mass>
573.242140308

> <ALogP>
-1.6126000000000014

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01025

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Echimidine

> <Precursor_SMILES>
[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C

> <Precursor_InChI>
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

> <Precursor_InChIKey>
HRSGCYGUWHGOPY-LYHHMGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
397.2100

$$$$
BTM01026
  CDK     01272321382D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.3668    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    3.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314    9.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    8.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    7.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    8.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    8.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   10.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   10.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   11.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 12  1  6  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H39NO13/c1-6-12(2)22(34)38-15-8-10-27-9-7-14(16(15)27)11-37-24(35)26(36,13(3)28)25(4,5)40-23-19(31)17(29)18(30)20(39-23)21(32)33/h6-7,13,15-20,23,28-31,36H,8-11H2,1-5H3,(H,32,33)/b12-6-/t13-,15+,16+,17?,18?,19?,20?,23?,26-/m0/s1

> <InChIKey>
LLFOKYLTXBDLBL-RWKPBNGXSA-N

> <SMILES>
O=C(O[C@H]1[C@@H]2N(CC=C2COC(=O)[C@](O)(C(OC3OC(C(O)=O)C(C(C3O)O)O)(C)C)[C@@H](O)C)CC1)/C(=C\C)/C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H39NO13

> <Major_Isotope_Mass>
573.2421403079999

> <ALogP>
-1.6126000000000014

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01026

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Echimidine

> <Precursor_SMILES>
[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C

> <Precursor_InChI>
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

> <Precursor_InChIKey>
HRSGCYGUWHGOPY-LYHHMGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
397.2100

$$$$
BTM01027
  CDK     01272321382D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.7125   11.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   10.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    9.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    9.4877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1398    8.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3553    9.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    7.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    7.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    2.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    0.9199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5471    1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   10.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   10.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   10.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   12.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    8.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2170    4.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    2.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 12  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 15  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H39NO13/c1-6-12(2)22(34)38-15-8-10-27-9-7-14(16(15)27)11-37-24(35)26(13(3)28,25(4,5)36)40-23-19(31)17(29)18(30)20(39-23)21(32)33/h6-7,13,15-20,23,28-31,36H,8-11H2,1-5H3,(H,32,33)/b12-6-/t13-,15+,16+,17?,18?,19?,20?,23?,26-/m0/s1

> <InChIKey>
QHUTZQUFPIORGT-RWKPBNGXSA-N

> <SMILES>
O=C(O[C@H]1[C@@H]2N(CC=C2COC(=O)[C@](OC3OC(C(O)=O)C(C(C3O)O)O)(C(O)(C)C)[C@@H](O)C)CC1)/C(=C\C)/C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H39NO13

> <Major_Isotope_Mass>
573.242140308

> <ALogP>
-1.6126000000000014

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01027

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Echimidine

> <Precursor_SMILES>
[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C

> <Precursor_InChI>
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

> <Precursor_InChIKey>
HRSGCYGUWHGOPY-LYHHMGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
397.2100

$$$$
BTM01028
  CDK     01272321382D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -4.3668    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    3.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    9.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    7.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 12  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  6  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H31NO10S/c1-6-12(2)17(22)30-15-8-10-21-9-7-14(16(15)21)11-29-18(23)20(25,19(4,5)24)13(3)31-32(26,27)28/h6-7,13,15-16,24-25H,8-11H2,1-5H3,(H,26,27,28)/b12-6-/t13-,15+,16+,20-/m0/s1

> <InChIKey>
NGJMEGMWERANJN-LYHHMGRNSA-N

> <SMILES>
O=C(O[C@H]1[C@@H]2N(CC=C2COC(=O)[C@](O)(C(O)(C)C)[C@@H](OS(O)(=O)=O)C)CC1)/C(=C\C)/C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H31NO10S

> <Major_Isotope_Mass>
477.1668671920001

> <ALogP>
-0.01669999999999916

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01028

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Echimidine

> <Precursor_SMILES>
[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C

> <Precursor_InChI>
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

> <Precursor_InChIKey>
HRSGCYGUWHGOPY-LYHHMGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
397.2100

$$$$
BTM01029
  CDK     01272321382D

 48 49  0  0  1  0  0  0  0  0999 V2000
   -4.3668    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    1.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    2.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3143    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099    3.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7184    3.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    3.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    5.3591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4035    5.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229    7.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013    7.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3602    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408    4.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8386    6.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7975    5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2759    5.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7954    6.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2349    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7132    4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7154    2.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9639    8.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    7.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834    9.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9618    9.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4812   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9596   11.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5223   12.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 12  1  0  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
 31 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H48N4O13S/c1-15(16(2)48-14-20(25(39)32-12-23(37)38)33-22(36)7-6-19(31)26(40)41)27(42)47-21-9-11-34-10-8-18(24(21)34)13-46-28(43)30(45,17(3)35)29(4,5)44/h8,15-17,19-21,24,35,44-45H,6-7,9-14,31H2,1-5H3,(H,32,39)(H,33,36)(H,37,38)(H,40,41)/t15?,16?,17-,19?,20?,21+,24+,30-/m0/s1

> <InChIKey>
YKGZFMSLBAWYGX-AQOLNECASA-N

> <SMILES>
O=C(O[C@H]1[C@@H]2N(CC=C2COC(=O)[C@](O)(C(O)(C)C)[C@@H](O)C)CC1)C(C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H48N4O13S

> <Major_Isotope_Mass>
704.293858596

> <ALogP>
-3.692000000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01029

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Echimidine

> <Precursor_SMILES>
[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C

> <Precursor_InChI>
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

> <Precursor_InChIKey>
HRSGCYGUWHGOPY-LYHHMGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
397.2100

$$$$
BTM01030
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    7.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4249    8.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239    8.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    9.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013    7.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    8.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142    5.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070    3.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 13 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  6  0  0  0 
 23 21  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15?,16?,17?,18-,19?,21?/m1/s1

> <InChIKey>
CQDATFYRGVZXLF-LDMJUUMYSA-N

> <SMILES>
O1C2=C(C(O)=CC(=C2)O)C[C@H]([C@H]1C3=CC(O)=C(O)C(=C3)OC4OC(C(O)C(O)C4O)C(O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O13

> <Major_Isotope_Mass>
482.10604076399994

> <ALogP>
0.1014000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01030

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Epigallocatechol

> <Precursor_SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <Precursor_InChIKey>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0739

$$$$
BTM01031
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9847    0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033    2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073    3.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877    3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    5.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886   -1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906   -1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 13 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  6  0  0  0 
 23 18  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O13/c22-7-3-9(23)8-5-12(26)17(32-13(8)4-7)6-1-10(24)18(11(25)2-6)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-4,12,14-17,19,21-29H,5H2,(H,30,31)/t12-,14?,15?,16?,17-,19?,21?/m1/s1

> <InChIKey>
RJOQDSMGBYVLKS-XHLKRXDSSA-N

> <SMILES>
O1C2=C(C(O)=CC(=C2)O)C[C@H]([C@H]1C3=CC(O)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(=C3)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O13

> <Major_Isotope_Mass>
482.106040764

> <ALogP>
0.1014000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01031

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Epigallocatechol

> <Precursor_SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <Precursor_InChIKey>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0739

$$$$
BTM01032
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 13 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  6  0  0  0 
 23  9  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4,12,15-19,21-29H,5H2,(H,30,31)/t12-,15?,16?,17?,18-,19?,21?/m1/s1

> <InChIKey>
DMDNCGKEYCRXOR-FVNRAWLNSA-N

> <SMILES>
O1C2=C(C(O)=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C[C@H]([C@H]1C4=CC(O)=C(O)C(=C4)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O13

> <Major_Isotope_Mass>
482.106040764

> <ALogP>
0.1014000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01032

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Epigallocatechol

> <Precursor_SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <Precursor_InChIKey>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0739

$$$$
BTM01033
  CDK     01272321382D

 34 37  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 13 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  6  0  0  0 
 23  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H22O13/c22-7-3-12-8(5-11(25)18(32-12)6-1-9(23)14(26)10(24)2-6)13(4-7)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15?,16?,17?,18-,19?,21?/m1/s1

> <InChIKey>
KYPRSALFRMMRMR-LDMJUUMYSA-N

> <SMILES>
O1C2=C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)O)C[C@H]([C@H]1C4=CC(O)=C(O)C(=C4)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H22O13

> <Major_Isotope_Mass>
482.106040764

> <ALogP>
0.1014000000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01033

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Epigallocatechol

> <Precursor_SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <Precursor_InChIKey>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0739

$$$$
BTM01034
  CDK     01272321382D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937    3.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    3.0010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308    1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 13 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 11 22  1  6  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O10S/c16-7-3-9(17)8-5-12(20)14(24-13(8)4-7)6-1-10(18)15(11(19)2-6)25-26(21,22)23/h1-4,12,14,16-20H,5H2,(H,21,22,23)/t12-,14-/m1/s1

> <InChIKey>
VQYZFEYHEYZPIV-TZMCWYRMSA-N

> <SMILES>
O1C2=C(C(O)=CC(=C2)O)C[C@H]([C@H]1C3=CC(O)=C(OS(O)(=O)=O)C(=C3)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O10S

> <Major_Isotope_Mass>
386.030767648

> <ALogP>
1.5107999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01034

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Epigallocatechol

> <Precursor_SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <Precursor_InChIKey>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
306.0739

$$$$
BTM01035
  CDK     01272321382D

 36 36  0  0  0  0  0  0  0  0999 V2000
    2.2283   12.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   10.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   10.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   10.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   10.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   10.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296   10.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   10.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   10.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293   10.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6257   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   10.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2238   10.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5254   10.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8218   11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1235   10.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1286    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303    8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4354    6.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7371    5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7422    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0439    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0490    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3507    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   10.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   12.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   13.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   12.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   13.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   10.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   10.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   10.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    8.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   14.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   15.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   15.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(29)35-28-25(32)23(30)24(31)26(36-28)27(33)34/h9-10,23-26,28,30-32H,2-8,11-21H2,1H3,(H,33,34)/b10-9-

> <InChIKey>
TUWZTKMWOUEFHM-KTKRTIGZSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCC/C=C\CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H50O8

> <Major_Isotope_Mass>
514.3505685599999

> <ALogP>
-5.296900000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01035

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Erucic acid

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

> <Precursor_InChIKey>
DPUOLQHDNGRHBS-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
338.3184

$$$$
BTM01036
  CDK     01272321382D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.3923    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h9-10H,2-8,11-22H2,1H3,(H,25,26)(H,27,28)/b10-9-

> <InChIKey>
JMJWRYVVRMQVAK-KTKRTIGZSA-N

> <SMILES>
O=C(CCCCCCCCCCC/C=C\CCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H45NO3

> <Major_Isotope_Mass>
395.3399443

> <ALogP>
-4.331300000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01036

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Erucic acid

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

> <Precursor_InChIKey>
DPUOLQHDNGRHBS-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
338.3184

$$$$
BTM01037
  CDK     01272321382D

 32 36  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8205   -2.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5034   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7979    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 11  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18?,19?,20?,21?,23?,24+/m1/s1

> <InChIKey>
FJAZVHYPASAQKM-URYXRGCLSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C=C(OC5OC(C(C(C5O)O)O)C(O)=O)C=C4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O8

> <Major_Isotope_Mass>
446.19406791999995

> <ALogP>
0.13630000000000037

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01037

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0158

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Estrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <Precursor_InChIKey>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.1619

$$$$
BTM01038
  CDK     01272321382D

 24 27  0  0  1  0  0  0  0  0999 V2000
    4.0736    3.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1800    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900   -0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100    0.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081   -2.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8724   -0.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5 15  1  6  0  0  0 
  6 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

> <InChIKey>
JKKFKPJIXZFSSB-CBZIJGRNSA-N

> <SMILES>
O=C1[C@@]2([C@H]([C@H]3[C@@H](C4=C(C=C(OS(O)(=O)=O)C=C4)CC3)CC2)CC1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22O5S

> <Major_Isotope_Mass>
350.118794804

> <ALogP>
1.5456999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01038

> <Reaction>
3-O-Sulfation of phenolic hydroxysteroid

> <Reaction_ID>
BTMR0512

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Estrone

> <Precursor_SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <Precursor_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <Precursor_InChIKey>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.1619

$$$$
BTM01039
  CDK     01272321382D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.2484   -1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    0.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -2.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462   -2.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -4.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -5.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -4.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443   -5.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7436   -4.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0424   -5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3416   -4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443   -7.1297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -7.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443   -9.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4430  -10.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    1.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    4.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -3.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -4.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -5.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -3.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -2.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -7.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -7.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 10 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 20 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 19 28  1  0  0  0  0 
  4 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H27N6O12S/c1-4-38-20-24-18(22-2)23-19(25-20)26-21(34)27(15-13(30)11(28)12(29)14(39-15)16(31)32)40(35,36)10-8-6-5-7-9(10)17(33)37-3/h5-8,11-15,27-30H,4H2,1-3H3,(H,31,32)(H2,22,23,24,25,26,34)

> <InChIKey>
SKNMXCKVUPVEAH-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C(=O)NC1=NC(OCC)=NC(=N1)NC)C2OC(C(O)C(O)C2O)C(O)=O)C3=C(C(=O)OC)C=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H27N6O12S

> <Major_Isotope_Mass>
587.140766304

> <ALogP>
-0.7284999999999962

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01039

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethametsulfuron-methyl

> <Precursor_SMILES>
CCOC1=NC(NC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)=N1

> <Precursor_InChI>
InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

> <Precursor_InChIKey>
ZINJLDJMHCUBIP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
410.1008

$$$$
BTM01040
  CDK     01272321382D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.2552    9.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   10.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   11.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   12.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   11.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   10.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   10.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    9.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   10.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    9.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0316   10.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332    9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296   10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9312    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277   10.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5293    9.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8257   10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1274    9.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238   10.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7254    9.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0219   10.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655   14.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   13.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   14.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   12.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   11.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   10.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    9.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    7.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   10.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4669    9.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   11.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4542   12.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  4  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(19-21-30)20-22-36-28-25(33)23(31)24(32)26(37-28)27(34)35/h9-10,23-26,28,30-33H,2-8,11-22H2,1H3,(H,34,35)/b10-9+

> <InChIKey>
URBCUXIHYMMBQX-MDZDMXLPSA-N

> <SMILES>
O(CCN(CCO)CCCCCCCCC=CCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H53NO8

> <Major_Isotope_Mass>
531.377117656

> <ALogP>
-4.919800000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01040

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-(9-octadecen-1-ylimino)bis-

> <Precursor_SMILES>
CCCCCCCCC=CCCCCCCCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3

> <Precursor_InChIKey>
BITAPBDLHJQAID-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
355.3450

$$$$
BTM01041
  CDK     01272321382D

 37 37  0  0  0  0  0  0  0  0999 V2000
    5.6782   -6.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -7.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -8.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -6.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -5.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -8.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -8.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -8.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232   -8.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -8.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -8.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202   -8.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -8.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182   -8.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7174   -8.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0163   -8.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3155   -8.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6144   -8.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9135   -8.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2125   -8.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5116   -8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8105   -8.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1097   -8.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7702   -8.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -8.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -6.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -8.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -8.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -8.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726  -10.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739  -11.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729  -11.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733  -12.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718  -11.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  4  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 31  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C28H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(19-21-30,20-22-31)27-25(34)23(32)24(33)26(37-27)28(35)36/h9-10,23-27,30-34H,2-8,11-22H2,1H3/p+1/b10-9+

> <InChIKey>
PSDYTVKLKCFXFH-MDZDMXLPSA-O

> <SMILES>
OCC[N+](CCO)(CCCCCCCCC=CCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H54NO8

> <Major_Isotope_Mass>
532.384942688

> <ALogP>
-6.683100000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01041

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-(9-octadecen-1-ylimino)bis-

> <Precursor_SMILES>
CCCCCCCCC=CCCCCCCCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3

> <Precursor_InChIKey>
BITAPBDLHJQAID-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
355.3450

$$$$
BTM01042
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.5430    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6147    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  4  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-28-29(25,26)27/h9-10,24H,2-8,11-22H2,1H3,(H,25,26,27)/b10-9+

> <InChIKey>
UWEYDLQOJYPWTM-MDZDMXLPSA-N

> <SMILES>
O(CCN(CCO)CCCCCCCCC=CCCCCCCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H45NO5S

> <Major_Isotope_Mass>
435.30184454000005

> <ALogP>
-3.3239000000000036

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01042

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-(9-octadecen-1-ylimino)bis-

> <Precursor_SMILES>
CCCCCCCCC=CCCCCCCCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3

> <Precursor_InChIKey>
BITAPBDLHJQAID-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
355.3450

$$$$
BTM01043
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    5.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H29NO8/c18-8-6-17(10-4-2-1-3-5-10)7-9-24-16-13(21)11(19)12(20)14(25-16)15(22)23/h10-14,16,18-21H,1-9H2,(H,22,23)

> <InChIKey>
USPLWUHTWHNNJM-UHFFFAOYSA-N

> <SMILES>
O(CCN(C1CCCCC1)CCO)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H29NO8

> <Major_Isotope_Mass>
363.18931688800006

> <ALogP>
-3.9961000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01043

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-(cyclohexylimino)bis-

> <Precursor_SMILES>
OCCN(CCO)C1CCCCC1

> <Precursor_InChI>
InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2

> <Precursor_InChIKey>
HHPDFYDITNAMAM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.1572

$$$$
BTM01044
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.4291    3.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -5.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C16H29NO8/c18-8-6-17(7-9-19,10-4-2-1-3-5-10)15-13(22)11(20)12(21)14(25-15)16(23)24/h10-15,18-22H,1-9H2/p+1

> <InChIKey>
YUIZFISJRMZOAN-UHFFFAOYSA-O

> <SMILES>
OCC[N+](C1CCCCC1)(CCO)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30NO8

> <Major_Isotope_Mass>
364.19714192

> <ALogP>
-5.7594

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01044

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-(cyclohexylimino)bis-

> <Precursor_SMILES>
OCCN(CCO)C1CCCCC1

> <Precursor_InChI>
InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2

> <Precursor_InChIKey>
HHPDFYDITNAMAM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.1572

$$$$
BTM01045
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.2868    2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    2.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    6.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    2.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    4.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    4.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H21NO5S/c12-8-6-11(7-9-16-17(13,14)15)10-4-2-1-3-5-10/h10,12H,1-9H2,(H,13,14,15)

> <InChIKey>
VZVBBZKPCURXFW-UHFFFAOYSA-N

> <SMILES>
O(CCN(C1CCCCC1)CCO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H21NO5S

> <Major_Isotope_Mass>
267.114043772

> <ALogP>
-2.4002000000000026

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01045

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-(cyclohexylimino)bis-

> <Precursor_SMILES>
OCCN(CCO)C1CCCCC1

> <Precursor_InChI>
InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2

> <Precursor_InChIKey>
HHPDFYDITNAMAM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
187.1572

$$$$
BTM01046
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.3265    1.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    2.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121    4.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    6.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    6.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    6.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    6.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    6.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    6.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    3.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    1.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    3.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725    4.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H25NO8/c1-10-3-2-4-11(9-10)18(5-7-19)6-8-25-17-14(22)12(20)13(21)15(26-17)16(23)24/h2-4,9,12-15,17,19-22H,5-8H2,1H3,(H,23,24)

> <InChIKey>
VFYHNIDPYNCCRO-UHFFFAOYSA-N

> <SMILES>
O(CCN(C1=CC(=CC=C1)C)CCO)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H25NO8

> <Major_Isotope_Mass>
371.15801676

> <ALogP>
-0.11769999999999962

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01046

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-[(3-methylphenyl)imino]bis-

> <Precursor_SMILES>
CC1=CC=CC(=C1)N(CCO)CCO

> <Precursor_InChI>
InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3

> <Precursor_InChIKey>
VMNDRLYLEVCGAG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.1259

$$$$
BTM01047
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.5627   -2.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -2.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -2.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -4.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -5.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -2.1465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -0.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H17NO5S/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-17-18(14,15)16/h2-4,9,13H,5-8H2,1H3,(H,14,15,16)

> <InChIKey>
BZLPOMKRSSXGPC-UHFFFAOYSA-N

> <SMILES>
O(CCN(C1=CC(=CC=C1)C)CCO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H17NO5S

> <Major_Isotope_Mass>
275.082743644

> <ALogP>
1.4782

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01047

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2,2'-[(3-methylphenyl)imino]bis-

> <Precursor_SMILES>
CC1=CC=CC(=C1)N(CCO)CCO

> <Precursor_InChI>
InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3

> <Precursor_InChIKey>
VMNDRLYLEVCGAG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
195.1259

$$$$
BTM01048
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8665    1.2114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    5.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  4  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O7S/c1-2-18-4-3-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h5-8,10-13H,2-4H2,1H3,(H,14,15)

> <InChIKey>
LNOCMFNIJYQDNV-UHFFFAOYSA-N

> <SMILES>
S(CCOC1OC(C(O)=O)C(C(C1O)O)O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O7S

> <Major_Isotope_Mass>
282.07732391599995

> <ALogP>
-1.1384999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01048

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2-(ethylthio)-

> <Precursor_SMILES>
CCSCCO

> <Precursor_InChI>
InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <Precursor_InChIKey>
LNRIEBFNWGMXKP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0452

$$$$
BTM01049
  CDK     01272321382D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  8  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H10O4S2/c1-2-9-4-3-8-10(5,6)7/h2-4H2,1H3,(H,5,6,7)

> <InChIKey>
PQIYLZVRYORMNW-UHFFFAOYSA-N

> <SMILES>
S(CCOS(O)(=O)=O)CC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H10O4S2

> <Major_Isotope_Mass>
186.0020508

> <ALogP>
0.4574000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01049

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2-(ethylthio)-

> <Precursor_SMILES>
CCSCCO

> <Precursor_InChI>
InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <Precursor_InChIKey>
LNRIEBFNWGMXKP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0452

$$$$
BTM01050
  CDK     01272321382D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
M  CHG  1   1   1
M  END
> <InChI>
InChI=1S/C5H13OS/c1-3-7(2)5-4-6/h6H,3-5H2,1-2H3/q+1

> <InChIKey>
SDOZOXGFOVACJA-UHFFFAOYSA-N

> <SMILES>
[S+](CCO)(CC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H13OS

> <Major_Isotope_Mass>
121.068711036

> <ALogP>
0.017899999999999805

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01050

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethanol, 2-(ethylthio)-

> <Precursor_SMILES>
CCSCCO

> <Precursor_InChI>
InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <Precursor_InChIKey>
LNRIEBFNWGMXKP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
106.0452

$$$$
BTM01051
  CDK     01272321382D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -5.5431   -3.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3442   -0.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9558   -1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2558   -0.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2558    1.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6758    1.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9722    2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    4.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    3.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    2.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  6  0  0  0 
 12 13  3  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  1  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 11  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H36O8/c1-4-27(35-24-21(31)19(29)20(30)22(34-24)23(32)33)12-9-18-16-6-5-14-13-15(28)7-10-25(14,2)17(16)8-11-26(18,27)3/h1,13,16-22,24,29-31H,5-12H2,2-3H3,(H,32,33)/t16-,17+,18+,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

> <InChIKey>
TXDJNXXIPULFAT-OWDQQWMRSA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@](OC5OC(C(C(C5O)O)O)C(O)=O)(C#C)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H36O8

> <Major_Isotope_Mass>
488.241018112

> <ALogP>
-0.30920000000000175

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01051

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethisterone

> <Precursor_SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <Precursor_InChI>
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <Precursor_InChIKey>
CHNXZKVNWQUJIB-CEGNMAFCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
312.2089

$$$$
BTM01052
  CDK     01272321382D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -3.9081    2.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3152    4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    2.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    6.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    7.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    7.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    8.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    6.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  7  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O9/c1-2-25-17(24)11(9-8-10-6-4-3-5-7-10)26-18-14(21)12(19)13(20)15(27-18)16(22)23/h3-7,11-15,18-21H,2,8-9H2,1H3,(H,22,23)/t11-,12?,13?,14?,15?,18?/m1/s1

> <InChIKey>
MBGXXJRUWOYUOT-NSVFZLEXSA-N

> <SMILES>
O=C(OCC)[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCC2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O9

> <Major_Isotope_Mass>
384.142032348

> <ALogP>
-0.5518999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01052

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl (2R)-2-hydroxy-4-phenylbutanoate

> <Precursor_SMILES>
CCOC(=O)[C@H](O)CCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1

> <Precursor_InChIKey>
ZJYKSSGYDPNKQS-LLVKDONJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01053
  CDK     01272321382D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -3.5721    2.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692    4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    4.2571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2731    5.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    8.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    6.5071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    6.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    5.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 10 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H16O6S/c1-2-17-12(13)11(18-19(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15,16)/t11-/m1/s1

> <InChIKey>
QZPHPVYXXIALGL-LLVKDONJSA-N

> <SMILES>
O=C(OCC)[C@H](OS(O)(=O)=O)CCC1=CC=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H16O6S

> <Major_Isotope_Mass>
288.066759232

> <ALogP>
1.0440000000000011

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01053

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl (2R)-2-hydroxy-4-phenylbutanoate

> <Precursor_SMILES>
CCOC(=O)[C@H](O)CCC1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1

> <Precursor_InChIKey>
ZJYKSSGYDPNKQS-LLVKDONJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01054
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18O9/c1-3-20-12(19)5(4(2)13)9-7(15)6(14)8(16)10(21-9)11(17)18/h5-10,14-16H,3H2,1-2H3,(H,17,18)

> <InChIKey>
MQGAZQDZBWUHBE-UHFFFAOYSA-N

> <SMILES>
O=C(OCC)C(C(=O)C)C1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18O9

> <Major_Isotope_Mass>
306.095082156

> <ALogP>
-2.270500000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01054

> <Reaction>
1,3-Dicarbonyl C-glucuronidation

> <Reaction_ID>
BTMR0181

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl acetoacetate

> <Precursor_SMILES>
CCOC(=O)CC(C)=O

> <Precursor_InChI>
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

> <Precursor_InChIKey>
XYIBRDXRRQCHLP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
130.0629

$$$$
BTM01055
  CDK     01272321382D

 27 26  0  0  0  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25N3O8S/c1-2-26-13(22)5-6-27-8-10(14(23)17-7-12(20)21)18-11(19)4-3-9(16)15(24)25/h9-10H,2-8,16H2,1H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)

> <InChIKey>
WAABDASKIVXNCC-UHFFFAOYSA-N

> <SMILES>
O=C(OCC)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25N3O8S

> <Major_Isotope_Mass>
407.1362357600001

> <ALogP>
-2.358100000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01055

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl acrylate

> <Precursor_SMILES>
CCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3

> <Precursor_InChIKey>
JIGUQPWFLRLWPJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
100.0524

$$$$
BTM01056
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  3  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H24N4O8S/c1-2-28-16(27)9(5-17)7-29-8-11(14(24)19-6-13(22)23)20-12(21)4-3-10(18)15(25)26/h9-11H,2-4,6-8,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

> <InChIKey>
UOGARBGOSXJFDK-UHFFFAOYSA-N

> <SMILES>
O=C(OCC)C(C#N)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24N4O8S

> <Major_Isotope_Mass>
432.13148472800003

> <ALogP>
-2.5029000000000012

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01056

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl cyanoacrylate

> <Precursor_SMILES>
CCOC(=O)C(=C)C#N

> <Precursor_InChI>
InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3

> <Precursor_InChIKey>
FGBJXOREULPLGL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
125.0476

$$$$
BTM01057
  CDK     01272321382D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-3-18-10(17)4(2)19-11-7(14)5(12)6(13)8(20-11)9(15)16/h4-8,11-14H,3H2,1-2H3,(H,15,16)/t4-,5?,6?,7?,8?,11?/m0/s1

> <InChIKey>
WYYWFCRFNBDFBV-NVKUKWSTSA-N

> <SMILES>
O=C(OCC)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-1.9492

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01057

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl lactate

> <Precursor_SMILES>
CCOC(=O)C(C)O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1

> <Precursor_InChIKey>
LZCLXQDLBQLTDK-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM01058
  CDK     01272321382D

 12 11  0  0  1  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  6  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-3-10-5(6)4(2)11-12(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)/t4-/m0/s1

> <InChIKey>
ZFRDKRUODJRLQQ-BYPYZUCNSA-N

> <SMILES>
O=C(OCC)[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-0.35330000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01058

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl lactate

> <Precursor_SMILES>
CCOC(=O)C(C)O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1

> <Precursor_InChIKey>
LZCLXQDLBQLTDK-BYPYZUCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM01059
  CDK     01272321382D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5752    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    3.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    3.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  2 12  1  1  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H28O7/c1-5-10(3)8-7-9-17(4,6-2)24-16-13(20)11(18)12(19)14(23-16)15(21)22/h6,8,11-14,16,18-20H,2,5,7,9H2,1,3-4H3,(H,21,22)/b10-8+/t11?,12?,13?,14?,16?,17-/m1/s1

> <InChIKey>
ZFEMJNFPKJAYBC-SJCVXJKRSA-N

> <SMILES>
O([C@](C=C)(CC/C=C(/CC)\C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H28O7

> <Major_Isotope_Mass>
344.183503236

> <ALogP>
0.4893999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01059

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl linalool

> <Precursor_SMILES>
CC\C(C)=C\CCC(C)(O)C=C

> <Precursor_InChI>
InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8+/t11-/m1/s1

> <Precursor_InChIKey>
KRLBLPBPZSSIGH-RJCSOLBVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
168.1514

$$$$
BTM01060
  CDK     01272321382D

 28 27  0  0  0  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 11 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H27N3O8S/c1-3-27-16(26)9(2)7-28-8-11(14(23)18-6-13(21)22)19-12(20)5-4-10(17)15(24)25/h9-11H,3-8,17H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
UZRFUJVCZRFVRY-UHFFFAOYSA-N

> <SMILES>
O=C(OCC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27N3O8S

> <Major_Isotope_Mass>
421.15188582400003

> <ALogP>
-2.0981000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01060

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl methacrylate

> <Precursor_SMILES>
CCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3

> <Precursor_InChIKey>
SUPCQIBBMFXVTL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
114.0680

$$$$
BTM01061
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.6616    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519    8.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161    7.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    9.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   10.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    9.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   11.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   13.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   13.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   13.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   11.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    8.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    6.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    4.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    4.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    4.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    8.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    6.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    6.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    4.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    7.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31N3O9S/c1-3-34-21(33)18(29)22(2,13-7-5-4-6-8-13)35-12-15(19(30)24-11-17(27)28)25-16(26)10-9-14(23)20(31)32/h4-8,14-15,18,29H,3,9-12,23H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)

> <InChIKey>
FXFFRUHERVXEDF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31N3O9S

> <Major_Isotope_Mass>
513.1781005720001

> <ALogP>
-1.1930999999999996

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01061

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethyl methylphenylglycidate

> <Precursor_SMILES>
CCOC(=O)C1OC1(C)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3

> <Precursor_InChIKey>
LQKRYVGRPXFFAV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.0942

$$$$
BTM01062
  CDK     01272321382D

 32 31  0  0  0  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H27N3O10S/c1-2-15(25)30-6-7-31-16(26)5-8-32-10-12(17(27)20-9-14(23)24)21-13(22)4-3-11(19)18(28)29/h2,11-12H,1,3-10,19H2,(H,20,27)(H,21,22)(H,23,24)(H,28,29)

> <InChIKey>
RVPBRKYYXMXNGL-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOC(=O)C=C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H27N3O10S

> <Major_Isotope_Mass>
477.141715064

> <ALogP>
-2.177900000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01062

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylene acrylate

> <Precursor_SMILES>
C=CC(=O)OCCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C8H10O4/c1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-6H2

> <Precursor_InChIKey>
KUDUQBURMYMBIJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0579

$$$$
BTM01063
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.5279    6.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266    4.3853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    4.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    5.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    4.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    5.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    2.8865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    5.1367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    5.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    4.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647    2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -0.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 15 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16N2O6S4/c13-3-4(14)6(7(16)17)18-8(5(3)15)22-10(21)12-2-1-11-9(19)20/h3-6,8,13-15H,1-2H2,(H,12,21)(H,16,17)(H2,11,19,20)

> <InChIKey>
BMDUXHZDUOTEHS-UHFFFAOYSA-N

> <SMILES>
S=C(S)NCCNC(=S)SC1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16N2O6S4

> <Major_Isotope_Mass>
387.98912023199995

> <ALogP>
0.7393000000000012

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01063

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenebis[dithiocarbamic acid]

> <Precursor_SMILES>
SC(=S)NCCNC(S)=S

> <Precursor_InChI>
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)

> <Precursor_InChIKey>
AWYFNIZYMPNGAI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.9570

$$$$
BTM01064
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H23N5O6S5/c15-7(12(24)25)1-2-9(20)19-8(11(23)18-5-10(21)22)6-29-30-14(28)17-4-3-16-13(26)27/h7-8H,1-6,15H2,(H,17,28)(H,18,23)(H,19,20)(H,21,22)(H,24,25)(H2,16,26,27)

> <InChIKey>
GWMMRKBFHKHWRG-UHFFFAOYSA-N

> <SMILES>
S=C(S)NCCNC(=S)SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23N5O6S5

> <Major_Isotope_Mass>
517.025188456

> <ALogP>
0.024099999999999566

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01064

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenebis[dithiocarbamic acid]

> <Precursor_SMILES>
SC(=S)NCCNC(S)=S

> <Precursor_InChI>
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)

> <Precursor_InChIKey>
AWYFNIZYMPNGAI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
211.9570

$$$$
BTM01065
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3854   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -6.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -3.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -4.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -6.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -6.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22  5  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C14H22N2O12/c17-6(18)3-15-1-2-16(4-7(19)20,5-8(21)22)13-11(25)9(23)10(24)12(28-13)14(26)27/h9-13,15,23-25H,1-5H2,(H3-,17,18,19,20,21,22,26,27)/p+1

> <InChIKey>
AQXMHNFWERPRLP-UHFFFAOYSA-O

> <SMILES>
O=C(O)C[N+](CC(=O)O)(CCNCC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H23N2O12

> <Major_Isotope_Mass>
411.125099176

> <ALogP>
-5.1168000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01065

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenediamine-N,N,Nâ€²-triacetic acid

> <Precursor_SMILES>
OC(=O)CNCCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)

> <Precursor_InChIKey>
OUDSFQBUEBFSPS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.0851

$$$$
BTM01066
  CDK     01272321382D

 20 19  0  0  0  0  0  0  0  0999 V2000
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17N3O7/c14-7(12-4-8(15)16)3-11-1-2-13(5-9(17)18)6-10(19)20/h11H,1-6H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)

> <InChIKey>
DHUVWDGISMUTAU-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCNCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17N3O7

> <Major_Isotope_Mass>
291.106649884

> <ALogP>
-2.5454

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01066

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenediamine-N,N,Nâ€²-triacetic acid

> <Precursor_SMILES>
OC(=O)CNCCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)

> <Precursor_InChIKey>
OUDSFQBUEBFSPS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.0851

$$$$
BTM01067
  CDK     01272321382D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H17N3O7/c14-7(12-4-9(17)18)5-13(6-10(19)20)2-1-11-3-8(15)16/h11H,1-6H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)

> <InChIKey>
NUKWBEVXGFJIGR-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)NCC(O)=O)CCNCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H17N3O7

> <Major_Isotope_Mass>
291.106649884

> <ALogP>
-2.5454

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01067

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenediamine-N,N,Nâ€²-triacetic acid

> <Precursor_SMILES>
OC(=O)CNCCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)

> <Precursor_InChIKey>
OUDSFQBUEBFSPS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
234.0851

$$$$
BTM01068
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.5948   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    7.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829   10.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   12.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   10.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0808    7.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    8.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H24N2O14/c19-7(20)3-17(4-8(21)22)1-2-18(5-9(23)24)6-10(25)31-16-13(28)11(26)12(27)14(32-16)15(29)30/h11-14,16,26-28H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,29,30)

> <InChIKey>
PUVMJSYIPYXTHX-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24N2O14

> <Major_Isotope_Mass>
468.12275344799997

> <ALogP>
-3.5189999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01068

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenediaminetetraacetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <Precursor_InChIKey>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.0906

$$$$
BTM01069
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    5.6268   -1.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271   -3.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -4.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -3.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -4.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -4.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -6.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -7.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -7.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -8.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -6.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -7.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -6.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0127   -4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3117   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3123   -1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 12  1  0  0  0  0 
M  CHG  1  12   1
M  END
> <InChI>
InChI=1S/C16H24N2O14/c19-7(20)3-17(4-8(21)22)1-2-18(5-9(23)24,6-10(25)26)15-13(29)11(27)12(28)14(32-15)16(30)31/h11-15,27-29H,1-6H2,(H4-,19,20,21,22,23,24,25,26,30,31)/p+1

> <InChIKey>
CMZFZFILRVDYLP-UHFFFAOYSA-O

> <SMILES>
O=C(O)CN(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H25N2O14

> <Major_Isotope_Mass>
469.13057848

> <ALogP>
-5.1248

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01069

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenediaminetetraacetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <Precursor_InChIKey>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.0906

$$$$
BTM01070
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H19N3O9/c16-8(13-3-9(17)18)4-14(5-10(19)20)1-2-15(6-11(21)22)7-12(23)24/h1-7H2,(H,13,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

> <InChIKey>
ZFAMUCMPIJCMRW-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H19N3O9

> <Major_Isotope_Mass>
349.11212918800004

> <ALogP>
-2.553399999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01070

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylenediaminetetraacetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <Precursor_InChIKey>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
292.0906

$$$$
BTM01071
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.9440    5.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    3.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8190    3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    1.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    3.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    4.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    6.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    6.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18O9/c1-2-22-14(21)7-3-5-8(6-4-7)23-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-6,9-12,15-18H,2H2,1H3,(H,19,20)

> <InChIKey>
LZYNMJNOTCVYBQ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18O9

> <Major_Isotope_Mass>
342.095082156

> <ALogP>
0.002899999999999542

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01071

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylparaben

> <Precursor_SMILES>
CCOC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <Precursor_InChIKey>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0629

$$$$
BTM01072
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2116    3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    1.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.1424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    1.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)

> <InChIKey>
LJXYMXIWXRFOHR-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H10O6S

> <Major_Isotope_Mass>
246.01980903999998

> <ALogP>
1.4122999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01072

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Ethylparaben

> <Precursor_SMILES>
CCOC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <Precursor_InChIKey>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0629

$$$$
BTM01073
  CDK     01272321382D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170    6.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    8.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    9.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    7.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    8.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    6.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5890    7.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750    8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5749    6.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  1  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 24 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H36O9/c1-25-9-7-13(27)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)23(33)35-24-20(30)18(28)19(29)21(34-24)22(31)32/h11,14-21,24,28-30H,3-10H2,1-2H3,(H,31,32)/t14-,15-,16-,17+,18?,19?,20?,21?,24?,25-,26-/m0/s1

> <InChIKey>
LSIPSKNRVXJTSR-CXSAILEVSA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)OC5OC(C(O)C(O)C5O)C(O)=O)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H36O9

> <Major_Isotope_Mass>
492.235932732

> <ALogP>
-0.8709

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01073

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Etienic acid

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1

> <Precursor_InChIKey>
YQACAXHKQZCEOI-UDCWSGSHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM01074
  CDK     01272321382D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -5.4977   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3200    0.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0100   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2800    1.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    2.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1909    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    6.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    5.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    4.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    3.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  1  0  0  0 
  9 15  1  1  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6 17  1  1  0  0  0 
  7 18  1  6  0  0  0 
 18 19  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  1  0  0  0 
  5 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31NO4/c1-21-9-7-14(24)11-13(21)3-4-15-16-5-6-18(20(27)23-12-19(25)26)22(16,2)10-8-17(15)21/h11,15-18H,3-10,12H2,1-2H3,(H,23,27)(H,25,26)/t15-,16-,17-,18+,21-,22-/m0/s1

> <InChIKey>
ILJSBAHYBUHNRO-VABCKDIBSA-N

> <SMILES>
O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)NCC(O)=O)CC4)(C)CC3)CC2)(C)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31NO4

> <Major_Isotope_Mass>
373.22530847200005

> <ALogP>
0.09470000000000178

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01074

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Etienic acid

> <Precursor_SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)=O

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1

> <Precursor_InChIKey>
YQACAXHKQZCEOI-UDCWSGSHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM01075
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.9301    0.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    3.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    3.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    6.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    6.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    6.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1 12  1  0  0  0  0 
 13  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3,5-7,11-14,16-19H,1,4H2,2H3,(H,20,21)

> <InChIKey>
MQXZRKSWEMEXCG-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O8

> <Major_Isotope_Mass>
340.1158176

> <ALogP>
0.8716999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01075

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Eugenol

> <Precursor_SMILES>
COC1=C(O)C=CC(CC=C)=C1

> <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

> <Precursor_InChIKey>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0837

$$$$
BTM01076
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.0217   -1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    3.0932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    4.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  4  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)

> <InChIKey>
XWAZTQUZONPJEW-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12O5S

> <Major_Isotope_Mass>
244.040544484

> <ALogP>
2.2810999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01076

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Eugenol

> <Precursor_SMILES>
COC1=C(O)C=CC(CC=C)=C1

> <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

> <Precursor_InChIKey>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0837

$$$$
BTM01077
  CDK     01272321382D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.6005    9.7517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    9.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   11.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   10.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    8.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  4  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 16 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
  8 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
  5 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6 30  1  0  0  0  0 
 31 13  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H24N2O14S2/c1-10-7-14(16(38-2)9-17(10)42(35,36)37)25-26-18-13-5-4-12(41(32,33)34)8-11(13)3-6-15(18)39-24-21(29)19(27)20(28)22(40-24)23(30)31/h3-9,19-22,24,27-29H,1-2H3,(H,30,31)(H,32,33,34)(H,35,36,37)/b26-25+

> <InChIKey>
IOGZGTUUQPYALY-OCEACIFDSA-N

> <SMILES>
S(=O)(=O)(O)C1=C(C=C(N=NC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=4C2=CC=C(C4)S(=O)(=O)O)C(=C1)OC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H24N2O14S2

> <Major_Isotope_Mass>
628.0668954480001

> <ALogP>
2.4968000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01077

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
FD&C Red No. 40 parent

> <Precursor_SMILES>
COC1=C(C=C(C)C(=C1)S(O)(=O)=O)N=NC1=C2C=CC(=CC2=CC=C1O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)

> <Precursor_InChIKey>
UQWIHFJXDRNUDP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
452.0348

$$$$
BTM01078
  CDK     01272321382D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.7783    6.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    4.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    4.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    6.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    3.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    4.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    4.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    4.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    7.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    7.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 21 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O9/c1-22(2,3)12-9-11(7-8-14(24)25)10-13(23(4,5)6)18(12)31-21-17(28)15(26)16(27)19(32-21)20(29)30/h9-10,15-17,19,21,26-28H,7-8H2,1-6H3,(H,24,25)(H,29,30)

> <InChIKey>
CXGLFXKCMHNRLZ-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCC1=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)C(C)(C)C)C(C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O9

> <Major_Isotope_Mass>
454.220282668

> <ALogP>
2.3901999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01078

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fenozan

> <Precursor_SMILES>
CC(C)(C)C1=CC(CCC(O)=O)=CC(=C1O)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1881

$$$$
BTM01079
  CDK     01272321382D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.1778    4.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    5.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    6.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    3.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    4.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    6.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    9.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886    9.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    9.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   11.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    9.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    9.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862    5.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H34O9/c1-22(2,3)12-9-11(10-13(15(12)25)23(4,5)6)7-8-14(24)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h9-10,16-19,21,25-28H,7-8H2,1-6H3,(H,29,30)

> <InChIKey>
VUZYEAKYRUKPHE-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H34O9

> <Major_Isotope_Mass>
454.220282668

> <ALogP>
2.3901999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01079

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fenozan

> <Precursor_SMILES>
CC(C)(C)C1=CC(CCC(O)=O)=CC(=C1O)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1881

$$$$
BTM01080
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8976   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -0.6585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -1.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -1.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H26O6S/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(17(4,5)6)15(12)23-24(20,21)22/h9-10H,7-8H2,1-6H3,(H,18,19)(H,20,21,22)

> <InChIKey>
OSEAWIBJWKNOSK-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCC1=CC(=C(OS(O)(=O)=O)C(=C1)C(C)(C)C)C(C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H26O6S

> <Major_Isotope_Mass>
358.14500955200003

> <ALogP>
3.7996000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01080

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Fenozan

> <Precursor_SMILES>
CC(C)(C)C1=CC(CCC(O)=O)=CC(=C1O)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1881

$$$$
BTM01081
  CDK     01272321382D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2983   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4951   -2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0940    0.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4951    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4951    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0940   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0580   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1296   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -2.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -2.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
  7 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H29NO4/c1-18(2,3)13-9-12(7-8-15(21)20-11-16(22)23)10-14(17(13)24)19(4,5)6/h9-10,24H,7-8,11H2,1-6H3,(H,20,21)(H,22,23)

> <InChIKey>
UIGUFXCDGMGUJW-UHFFFAOYSA-N

> <SMILES>
O=C(CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H29NO4

> <Major_Isotope_Mass>
335.209658408

> <ALogP>
3.3558

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01081

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Fenozan

> <Precursor_SMILES>
CC(C)(C)C1=CC(CCC(O)=O)=CC(=C1O)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

> <Precursor_InChIKey>
WPMYUUITDBHVQZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1881

$$$$
BTM01082
  CDK     01272321382D

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.1536   -2.4894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -2.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -5.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    1.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119   -1.3366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858   -2.3923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -3.9914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -3.2079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    2.0121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    1.2614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    3.1605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    3.1605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    1.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5222    2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499    3.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    5.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    4.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3183    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7462    0.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0023   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  3  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
  3 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 11 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H12Cl2F6N4O7S/c19-5-1-4(17(21,22)23)2-6(20)8(5)30-14(13(7(3-27)29-30)38(36)18(24,25)26)28-15-11(33)9(31)10(32)12(37-15)16(34)35/h1-2,9-12,15,28,31-33H,(H,34,35)

> <InChIKey>
XIVSBDOCNZQAJA-UHFFFAOYSA-N

> <SMILES>
ClC1=C(N2N=C(C#N)C(=C2NC3OC(C(O)C(O)C3O)C(O)=O)S(=O)C(F)(F)F)C(Cl)=CC(=C1)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H12Cl2F6N4O7S

> <Major_Isotope_Mass>
611.970794404

> <ALogP>
4.508699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01082

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fipronil

> <Precursor_SMILES>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1

> <Precursor_InChIKey>
ZOCSXAVNDGMNBV-AREMUKBSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
435.9387

$$$$
BTM01083
  CDK     01272321382D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -0.3800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3800    1.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6789    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2200    0.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9200   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0300    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1153    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    5.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -4.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -7.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -8.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -9.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771  -10.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762  -11.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8752  -10.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762  -13.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8752  -13.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771  -13.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -8.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190  -10.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181  -11.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800  -11.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  2  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  1  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
  1 16  1  0  0  0  0 
 14 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 13 25  1  1  0  0  0 
  8 26  1  1  0  0  0 
  1 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
 29 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H45N3O10S/c1-15-8-18-17-10-24(46-14-21(29(43)34-12-26(41)42)35-25(40)5-4-20(33)30(44)45)19-9-16(37)6-7-31(19,2)28(17)22(38)11-32(18,3)27(15)23(39)13-36/h6-7,9,15,17-18,20-22,24,27-28,36,38H,4-5,8,10-14,33H2,1-3H3,(H,34,43)(H,35,40)(H,41,42)(H,44,45)/t15-,17+,18+,20?,21?,22+,24?,27-,28-,31+,32+/m1/s1

> <InChIKey>
HIYILFRZFUPXSG-BKRMINKZSA-N

> <SMILES>
C1(C2=CC(=O)C=C[C@@]2([C@H]3[C@@H](O)C[C@]4([C@H]([C@@H]3C1)C[C@@H](C)[C@@H]4C(=O)CO)C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H45N3O10S

> <Major_Isotope_Mass>
663.28256564

> <ALogP>
-3.351500000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01083

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Fluocortolone

> <Precursor_SMILES>
[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <Precursor_InChI>
InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1

> <Precursor_InChIKey>
GAKMQHDJQHZUTJ-ULHLPKEOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2049

$$$$
BTM01084
  CDK     01272321382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
  3 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)

> <InChIKey>
UMBVLOHYPOQARY-UHFFFAOYSA-N

> <SMILES>
O=C1C(C2=CC=C(OC)C=C2)=COC3=C1C=CC(=C3)OC4C(C(O)C(C(O4)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H20O10

> <Major_Isotope_Mass>
444.10564683999996

> <ALogP>
1.6700999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01084

> <Reaction>
7-O-Glucuronidation of isoflavone

> <Reaction_ID>
BTMR0183

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Formononetin

> <Precursor_SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <Precursor_InChI>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

> <Precursor_InChIKey>
HKQYGTCOTHHOMP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
268.0735

$$$$
BTM01085
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0006    8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    7.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    1.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    2.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    8.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -3.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -3.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 17  6  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H18O11/c1-24-7-5-6-3-4-8(18)26-12(6)15(13(7)25-2)28-17-11(21)9(19)10(20)14(27-17)16(22)23/h3-5,9-11,14,17,19-21H,1-2H3,(H,22,23)

> <InChIKey>
LZNADVPKNMQIID-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(OC)=C(OC)C=C2C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H18O11

> <Major_Isotope_Mass>
398.084911396

> <ALogP>
0.549399999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01085

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Fraxidin

> <Precursor_SMILES>
COC1=C(OC)C(O)=C2OC(=O)C=CC2=C1

> <Precursor_InChI>
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3

> <Precursor_InChIKey>
QNFBKOHHLAWWTC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.0528

$$$$
BTM01086
  CDK     01272321382D

 36 37  0  0  1  0  0  0  0  0999 V2000
    3.9978   -9.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -8.9619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1552  -11.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421  -12.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258  -11.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374  -13.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303  -13.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332  -12.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8248  -11.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996  -11.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245  -12.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172  -12.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5030  -10.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0107  -10.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454  -13.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320  -14.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -9.2346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -7.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -5.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -5.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -5.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -0.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -8.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -9.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -7.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -8.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -8.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -6.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  2  0  0  0  0 
  6 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H29ClN4O9S/c1-21(2)26(9-14(35-21)13-4-3-7-34-13)19(31)17(22)36-10-12(18(30)24-8-16(28)29)25-15(27)6-5-11(23)20(32)33/h3-4,7,11-12,14,17H,5-6,8-10,23H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)(H,32,33)/t11?,12?,14-,17?/m0/s1

> <InChIKey>
HVNWAHFTNVCOSO-KRSQZZLTSA-N

> <SMILES>
C(Cl)(C(=O)N1C(O[C@@H](C1)C=2OC=CC2)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H29ClN4O9S

> <Major_Isotope_Mass>
548.1343771879999

> <ALogP>
-1.6304999999999967

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01086

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Furilazole

> <Precursor_SMILES>
CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1

> <Precursor_InChI>
InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3/t8-/m0/s1

> <Precursor_InChIKey>
MCNOFYBITGAAGM-QMMMGPOBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
277.0272

$$$$
BTM01087
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.9171    5.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117    4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    3.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    1.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    4.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    5.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O11/c14-4-1-3(11(19)20)2-5(6(4)15)23-13-9(18)7(16)8(17)10(24-13)12(21)22/h1-2,7-10,13-18H,(H,19,20)(H,21,22)

> <InChIKey>
WGYCQDRFPFTOJY-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O11

> <Major_Isotope_Mass>
346.053611268

> <ALogP>
-0.9058999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01087

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

> <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0215

$$$$
BTM01088
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.8326    5.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    2.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    3.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    3.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    2.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -0.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    5.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    5.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O11/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13-18H,(H,19,20)(H,21,22)

> <InChIKey>
DSZHBCQGMXJFGB-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O11

> <Major_Isotope_Mass>
346.053611268

> <ALogP>
-0.9058999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01088

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

> <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0215

$$$$
BTM01089
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.9748    1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    5.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    7.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    4.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    5.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    2.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650    0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    4.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -1.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O11/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13-19H,(H,20,21)

> <InChIKey>
BPMQPBILANRQCU-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC(O)=C(O)C(=C2)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O11

> <Major_Isotope_Mass>
346.053611268

> <ALogP>
-0.9058999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01089

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

> <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0215

$$$$
BTM01090
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2033    2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -3.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.9018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)

> <InChIKey>
DMNOQQUULVKPTE-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H6O8S

> <Major_Isotope_Mass>
249.978338152

> <ALogP>
0.5035000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01090

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

> <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0215

$$$$
BTM01091
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.9741    4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    3.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    2.7371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO6/c11-5-1-4(2-6(12)8(5)15)9(16)10-3-7(13)14/h1-2,11-12,15H,3H2,(H,10,16)(H,13,14)

> <InChIKey>
CEPDUQPLHPYNQE-UHFFFAOYSA-N

> <SMILES>
O=C(C1=CC(O)=C(O)C(=C1)O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO6

> <Major_Isotope_Mass>
227.04298700799998

> <ALogP>
0.059699999999999864

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01091

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid

> <Precursor_SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

> <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0215

$$$$
BTM01092
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.6540    7.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    4.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    5.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447    5.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    4.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    1.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    2.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    4.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    5.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    5.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    3.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472    2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583    4.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599    5.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    0.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O11/c1-2-3-25-15(24)6-4-7(17)9(18)8(5-6)26-16-12(21)10(19)11(20)13(27-16)14(22)23/h4-5,10-13,16-21H,2-3H2,1H3,(H,22,23)

> <InChIKey>
BSJFZKYPPHWJFT-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O11

> <Major_Isotope_Mass>
388.10056146

> <ALogP>
-0.9822999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01092

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid n-propyl ester

> <Precursor_SMILES>
CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

> <Precursor_InChIKey>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0684

$$$$
BTM01093
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.9147    3.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    5.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196    5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160    4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    5.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    7.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    7.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    7.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    9.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    7.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    5.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    5.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4648    4.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    7.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    9.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761    2.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O11/c1-2-3-25-15(24)6-4-7(17)12(8(18)5-6)26-16-11(21)9(19)10(20)13(27-16)14(22)23/h4-5,9-11,13,16-21H,2-3H2,1H3,(H,22,23)

> <InChIKey>
XTXINTNATCHYBF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O11

> <Major_Isotope_Mass>
388.10056146

> <ALogP>
-0.9822999999999988

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01093

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid n-propyl ester

> <Precursor_SMILES>
CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

> <Precursor_InChIKey>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0684

$$$$
BTM01094
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.5795    3.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -2.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    2.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148   -0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.0357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  7 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12O8S/c1-2-3-17-10(13)6-4-7(11)9(8(12)5-6)18-19(14,15)16/h4-5,11-12H,2-3H2,1H3,(H,14,15,16)

> <InChIKey>
BAUIQAMVBREMTC-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12O8S

> <Major_Isotope_Mass>
292.025288344

> <ALogP>
0.42710000000000065

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01094

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Gallic acid n-propyl ester

> <Precursor_SMILES>
CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <Precursor_InChI>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

> <Precursor_InChIKey>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0684

$$$$
BTM01095
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.9518    5.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    3.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547    3.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    5.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430    6.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    5.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497    4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6514    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    6.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    5.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    5.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    6.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512    3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    7.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    8.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    8.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 19  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)

> <InChIKey>
CJMNXSKEVNPQOK-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(CCCOC2=C(C=CC(=C2)C)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H30O9

> <Major_Isotope_Mass>
426.18898254

> <ALogP>
1.4693000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01095

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gemfibrozil

> <Precursor_SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1

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

> <Precursor_InChIKey>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.1568

$$$$
BTM01096
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.8045    0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8042   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0004   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7012   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7010   -2.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   -1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
  3 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H25NO4/c1-12-6-7-13(2)14(10-12)22-9-5-8-17(3,4)16(21)18-11-15(19)20/h6-7,10H,5,8-9,11H2,1-4H3,(H,18,21)(H,19,20)

> <InChIKey>
LJHPNOMBTTZLMI-UHFFFAOYSA-N

> <SMILES>
O=C(C(CCCOC1=C(C=CC(=C1)C)C)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H25NO4

> <Major_Isotope_Mass>
307.17835828

> <ALogP>
2.4348999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01096

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Gemfibrozil

> <Precursor_SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1

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

> <Precursor_InChIKey>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.1568

$$$$
BTM01097
  CDK     01272321382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0125   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389   -3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3309   -2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -5.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)

> <InChIKey>
NHEBJNCJBWUPCK-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(OC=C1C3=CC=C(OC4C(C(O)C(C(O4)C(O)=O)O)O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O11

> <Major_Isotope_Mass>
446.084911396

> <ALogP>
1.2790999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01097

> <Reaction>
4'-O-Glucuronidation of isoflavone

> <Reaction_ID>
BTMR0182

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Genistein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O

> <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

> <Precursor_InChIKey>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0528

$$$$
BTM01098
  CDK     01272321382D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 17  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)

> <InChIKey>
JIVINIISUDEORF-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(OC4C(C(O)C(C(O4)C(O)=O)O)O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O11

> <Major_Isotope_Mass>
446.084911396

> <ALogP>
1.2790999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01098

> <Reaction>
7-O-Glucuronidation of isoflavone

> <Reaction_ID>
BTMR0183

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Genistein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O

> <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

> <Precursor_InChIKey>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0528

$$$$
BTM01099
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217   -3.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)

> <InChIKey>
KIWWRRLFZKBEAL-UHFFFAOYSA-N

> <SMILES>
O=C1C2=C(OC=C1C3=CC=C(OS(O)(=O)=O)C=C3)C=C(O)C=C2O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H10O8S

> <Major_Isotope_Mass>
350.00963828

> <ALogP>
2.688499999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01099

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Genistein

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O

> <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

> <Precursor_InChIKey>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
270.0528

$$$$
BTM01100
  CDK     01272321382D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -5.6332   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4343   -0.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657   -1.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1657   -0.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657    1.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5957    1.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8956    2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    3.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    3.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  1  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8 16  1  1  0  0  0 
  9 17  1  1  0  0  0 
  9 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 19  1  1  0  0  0 
  7 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
  4 21  1  0  0  0  0 
  5 22  1  6  0  0  0 
 22 23  1  0  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 11  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H36O9/c1-12(27)26(35-24-21(31)19(29)20(30)22(34-24)23(32)33)10-8-18-17-5-3-13-11-14(28)4-6-15(13)16(17)7-9-25(18,26)2/h11,15-22,24,29-31H,3-10H2,1-2H3,(H,32,33)/t15-,16+,17+,18-,19?,20?,21?,22?,24?,25-,26-/m0/s1

> <InChIKey>
IPBZLPWHQPSKOP-CDEBJCKQSA-N

> <SMILES>
O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)C)CC4)(C)CC3)CC2)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H36O9

> <Major_Isotope_Mass>
492.235932732

> <ALogP>
-1.7131000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01100

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gestonorone

> <Precursor_SMILES>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

> <Precursor_InChI>
InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <Precursor_InChIKey>
GTFUITFQDGVJSK-XGXHKTLJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
316.2038

$$$$
BTM01101
  CDK     01272321382D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -4.4830   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7300    1.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7300    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0200   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -0.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8700    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1700   -0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4700    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7689   -0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6619    4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0638    4.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3706    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736    1.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3609   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667   -2.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6766    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9805   -0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6634    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9579    2.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  6 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  1  6  0  0  0 
  6 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  1  0  0  0 
 16 21  1  1  0  0  0 
 14 22  1  1  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 18  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H32O11/c1-9-7-24-8-10(9)3-4-11(24)25-6-5-12(23(2,22(33)36-25)18(25)13(24)19(29)30)34-21-16(28)14(26)15(27)17(35-21)20(31)32/h10-18,21,26-28H,1,3-8H2,2H3,(H,29,30)(H,31,32)/t10-,11-,12+,13-,14?,15?,16?,17?,18-,21?,23-,24+,25-/m1/s1

> <InChIKey>
QPECBFZRZAIADP-WFBFBHOISA-N

> <SMILES>
O=C1O[C@]23[C@H]4[C@@]5(CC(=C)[C@@H](C5)CC4)[C@H]([C@@H]2[C@]1([C@@H](OC6OC(C(O)=O)C(C(C6O)O)O)CC3)C)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H32O11

> <Major_Isotope_Mass>
508.194461844

> <ALogP>
-1.716699999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01101

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gibberellin A4

> <Precursor_SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

> <Precursor_InChI>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

> <Precursor_InChIKey>
RSQSQJNRHICNNH-NFMPGMCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
332.1623

$$$$
BTM01102
  CDK     01272321382D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -4.4830   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7300    1.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7300    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0200   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -0.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8700    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1700   -0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4700    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7689   -0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -5.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -6.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -7.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -8.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -6.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -7.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -5.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -4.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -7.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -8.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -6.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  6 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  1  6  0  0  0 
  6 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  1  0  0  0 
 16 21  1  1  0  0  0 
 14 22  1  1  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 25 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H32O11/c1-9-7-24-8-10(9)3-4-11(24)25-6-5-12(26)23(2,22(33)36-25)18(25)13(24)20(32)35-21-16(29)14(27)15(28)17(34-21)19(30)31/h10-18,21,26-29H,1,3-8H2,2H3,(H,30,31)/t10-,11-,12+,13-,14?,15?,16?,17?,18-,21?,23-,24+,25-/m1/s1

> <InChIKey>
MPBNYJZMQVNMTL-WFBFBHOISA-N

> <SMILES>
O=C1O[C@]23[C@H]4[C@@]5(CC(=C)[C@@H](C5)CC4)[C@H]([C@@H]2[C@]1([C@@H](O)CC3)C)C(=O)OC6OC(C(O)C(O)C6O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H32O11

> <Major_Isotope_Mass>
508.194461844

> <ALogP>
-1.8741999999999988

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01102

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gibberellin A4

> <Precursor_SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

> <Precursor_InChI>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

> <Precursor_InChIKey>
RSQSQJNRHICNNH-NFMPGMCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
332.1623

$$$$
BTM01103
  CDK     01272321382D

 28 32  0  0  1  0  0  0  0  0999 V2000
   -4.4830   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7300    1.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7300    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0200   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -0.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8700    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1700   -0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4700    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7689   -0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.2096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324    1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  6 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  1  6  0  0  0 
  6 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  1  0  0  0 
 16 21  1  1  0  0  0 
 14 22  1  1  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H24O8S/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(27-28(23,24)25)17(2,16(22)26-19)14(19)13(18)15(20)21/h10-14H,1,3-8H2,2H3,(H,20,21)(H,23,24,25)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

> <InChIKey>
JYDRFCZZJJXOKE-NFMPGMCNSA-N

> <SMILES>
O=C1O[C@]23[C@H]4[C@@]5(CC(=C)[C@@H](C5)CC4)[C@H]([C@@H]2[C@]1([C@@H](OS(O)(=O)=O)CC3)C)C(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H24O8S

> <Major_Isotope_Mass>
412.11918872800004

> <ALogP>
-0.12080000000000096

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01103

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gibberellin A4

> <Precursor_SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

> <Precursor_InChI>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

> <Precursor_InChIKey>
RSQSQJNRHICNNH-NFMPGMCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
332.1623

$$$$
BTM01104
  CDK     01272321382D

 28 32  0  0  1  0  0  0  0  0999 V2000
   -4.4830   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7300    1.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7300    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0200   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -0.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8700    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1700   -0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4700    0.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7689   -0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -6.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -5.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -4.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
  6 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 13  1  6  0  0  0 
  6 14  1  0  0  0  0 
 15 14  1  6  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  1  0  0  0 
 16 21  1  1  0  0  0 
 14 22  1  1  0  0  0 
 22 23  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H27NO6/c1-10-7-20-8-11(10)3-4-12(20)21-6-5-13(23)19(2,18(27)28-21)16(21)15(20)17(26)22-9-14(24)25/h11-13,15-16,23H,1,3-9H2,2H3,(H,22,26)(H,24,25)/t11-,12-,13+,15-,16-,19-,20+,21-/m1/s1

> <InChIKey>
OFPRJJXTSRQNGO-CZGXPDSASA-N

> <SMILES>
O=C1O[C@]23[C@H]4[C@@]5(CC(=C)[C@@H](C5)CC4)[C@H]([C@@H]2[C@]1([C@@H](O)CC3)C)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H27NO6

> <Major_Isotope_Mass>
389.183837584

> <ALogP>
-0.9086000000000015

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01104

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Gibberellin A4

> <Precursor_SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

> <Precursor_InChI>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

> <Precursor_InChIKey>
RSQSQJNRHICNNH-NFMPGMCNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
332.1623

$$$$
BTM01105
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.9081   -0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.2789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3255    4.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    5.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    6.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    5.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   10.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    8.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-2(3(14)4(15)7(18)10(20)21)1-24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4-,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
UHOMZMIFAORNPG-HQUJDDCHSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01105

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01106
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6168    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0239    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4-,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
KMLUOPIVEWBBLN-HQUJDDCHSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01106

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01107
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.4906    5.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0032    3.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3?,4?,5+,6-,7?,8-,9?,12?/m0/s1

> <InChIKey>
MOTZIYXMIUSNAO-RHTNHKPBSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01107

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01108
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.8965   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8861    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2829    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    4.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5?,6?,7-,8-,9?,12?/m0/s1

> <InChIKey>
GEEPDZSFRMJOJC-DHDKQCRWSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01108

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01109
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9603    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    4.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5-,6?,7?,8-,9?,12?/m0/s1

> <InChIKey>
DQJAQVBHQOZXTO-ABJNWLHWSA-N

> <SMILES>
O=C(O)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.4827

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01109

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01110
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    0.9701    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    5.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419    7.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6280    3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    5.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400    7.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.9602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2261    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    4.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h2-9,12-20H,1H2,(H,21,22)/t2-,3-,4-,5?,6?,7-,8?,9?,12?/m0/s1

> <InChIKey>
MVFOBUKKPYJEFV-HQUJDDCHSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O13

> <Major_Isotope_Mass>
372.09039069999994

> <ALogP>
-4.640199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01110

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01111
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m0/s1

> <InChIKey>
ACNVLPBLRLGASF-FCAWWPLPSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01111

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01112
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m0/s1

> <InChIKey>
UUFNQNPAWUGFKF-FCAWWPLPSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01112

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01113
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3+,4-,5-/m0/s1

> <InChIKey>
KGWFKKKRPZFIES-QTBDOELSSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01113

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01114
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m0/s1

> <InChIKey>
UCDFJRVORPLRNS-FCAWWPLPSA-N

> <SMILES>
O=C(O)[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01114

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01115
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    5.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m0/s1

> <InChIKey>
VXNLRUHESUFKEP-FCAWWPLPSA-N

> <SMILES>
O=C(O)[C@@H](OS(O)(=O)=O)[C@@H](O)[C@@H](O)[C@@H](O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O10S

> <Major_Isotope_Mass>
276.015117584

> <ALogP>
-2.8868

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01115

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01116
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5-,6-,7-/m0/s1

> <InChIKey>
QEHGETHQXBNOTO-RRNYIBRJSA-N

> <SMILES>
O=C([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO8

> <Major_Isotope_Mass>
253.07976644

> <ALogP>
-3.6746000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01116

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Gluconic acid

> <Precursor_SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-/m0/s1

> <Precursor_InChIKey>
RGHNJXZEOKUKBD-FCAWWPLPSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
196.0583

$$$$
BTM01117
  CDK     01272321382D

 16 15  0  0  0  0  0  0  0  0999 V2000
   15.5885   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15N3O5/c12-6(11-5-8(15)16)3-9-1-2-10-4-7(13)14/h9-10H,1-5H2,(H,11,12)(H,13,14)(H,15,16)

> <InChIKey>
OWRLOIRZCFVHCE-UHFFFAOYSA-N

> <SMILES>
O=C(O)CNCCNCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15N3O5

> <Major_Isotope_Mass>
233.10117058

> <ALogP>
-2.5373999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01117

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glycine, N,N'-1,2-ethanediylbis-

> <Precursor_SMILES>
OC(=O)CNCCNCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
IFQUWYZCAGRUJN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
176.0797

$$$$
BTM01118
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H11N2O6P/c8-4(7-2-5(9)10)1-6-3-14(11,12)13/h6H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)

> <InChIKey>
RPYFGHOLLHZTGI-UHFFFAOYSA-N

> <SMILES>
P(=O)(O)(O)CNCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H11N2O6P

> <Major_Isotope_Mass>
226.03547270199996

> <ALogP>
-2.2049000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01118

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Glyphosate

> <Precursor_SMILES>
OC(=O)CNCP(O)(O)=O

> <Precursor_InChI>
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)

> <Precursor_InChIKey>
XDDAORKBJWWYJS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.0140

$$$$
BTM01119
  CDK     01272321382D

 46 46  0  0  0  0  0  0  0  0999 V2000
    7.4128   16.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   16.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   16.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   16.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   16.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   16.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   16.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   16.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   16.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   16.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   16.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8791   16.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1756   16.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092   16.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   16.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073   16.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6089   16.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   16.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2070   16.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5034   17.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8050   16.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1015   17.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4031   16.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6995   17.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0011   16.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2976   17.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5992   16.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8956   17.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1973   16.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4937   17.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7953   16.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0918   17.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3934   16.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6898   17.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0859   21.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7870   20.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4878   21.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7872   19.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4877   18.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772   16.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7676   16.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7685   14.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0858   16.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3873   16.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0776   18.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3746   19.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 13  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C32H62O14/c1-2-3-4-5-6-7-8-9-10-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-32-29(35)27(33)28(34)30(46-32)31(36)37/h27-30,32-35H,2-26H2,1H3,(H,36,37)

> <InChIKey>
YEAKSKYWJLNKPT-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCOCCOCCOCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C32H62O14

> <Major_Isotope_Mass>
670.413956664

> <ALogP>
-5.838400000000006

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01119

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Heptaethylene glycol monododecyl ether

> <Precursor_SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3

> <Precursor_InChIKey>
DWHIUNMOTRUVPG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
494.3818

$$$$
BTM01120
  CDK     01272321382D

 38 37  0  0  0  0  0  0  0  0999 V2000
   18.1865    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7750    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0740    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6721    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9711    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2702    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5692    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1673    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4663    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H54O11S/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-25-26-37-38(27,28)29/h2-26H2,1H3,(H,27,28,29)

> <InChIKey>
FZACGOAIMANYDC-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCOCCOS(O)(=O)=O)CCOCCOCCOCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H54O11S

> <Major_Isotope_Mass>
574.3386835480001

> <ALogP>
-4.242500000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01120

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Heptaethylene glycol monododecyl ether

> <Precursor_SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3

> <Precursor_InChIKey>
DWHIUNMOTRUVPG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
494.3818

$$$$
BTM01121
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.0076    9.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    6.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    6.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    7.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    6.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    7.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    7.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9879    7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5859    7.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840    7.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    6.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    9.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    9.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979    9.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    6.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   11.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   12.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   12.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h17-20,22,24-26H,2-15H2,1H3,(H,27,28)

> <InChIKey>
VQJIPERBRVAXHC-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H40O8

> <Major_Isotope_Mass>
432.27231824

> <ALogP>
-5.699899999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01121

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <Precursor_InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.2402

$$$$
BTM01122
  CDK     01272321382D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

> <InChIKey>
KVTFEOAKFFQCCX-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H35NO3

> <Major_Isotope_Mass>
313.26169398

> <ALogP>
-4.734299999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01122

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <Precursor_InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
256.2402

$$$$
BTM01123
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
    1.2810   10.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   12.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   13.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   12.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   10.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   13.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   13.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   14.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   15.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   15.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   10.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858    7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    6.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    5.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    6.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    4.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    3.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082    1.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    4.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    3.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0907    5.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714    8.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9776    7.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    8.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9882    6.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939    5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9894    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0007    1.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3023    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6089    3.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2837    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5755    6.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 25  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H44N2O12/c1-13(27)9-25(10-14(2)28)17(30)7-5-6-8-18(31)26(11-15(3)29)12-16(4)37-24-21(34)19(32)20(33)22(38-24)23(35)36/h13-16,19-22,24,27-29,32-34H,5-12H2,1-4H3,(H,35,36)

> <InChIKey>
CPJBEXDWEMOTEU-UHFFFAOYSA-N

> <SMILES>
O=C(N(CC(O)C)CC(O)C)CCCCC(=O)N(CC(O)C)CC(OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H44N2O12

> <Major_Isotope_Mass>
552.2894248480001

> <ALogP>
-5.211899999999997

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01123

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanediamide, N1,N1,N6,N6-tetrakis(2-hydroxypropyl)-

> <Precursor_SMILES>
CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C18H36N2O6/c1-13(21)9-19(10-14(2)22)17(25)7-5-6-8-18(26)20(11-15(3)23)12-16(4)24/h13-16,21-24H,5-12H2,1-4H3

> <Precursor_InChIKey>
UUCAVBDCVCFNIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2573

$$$$
BTM01124
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
   12.9904   -3.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.3405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    2.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H36N2O9S/c1-13(21)9-19(10-14(2)22)17(24)7-5-6-8-18(25)20(11-15(3)23)12-16(4)29-30(26,27)28/h13-16,21-23H,5-12H2,1-4H3,(H,26,27,28)

> <InChIKey>
INSGLEXUPMZEGJ-UHFFFAOYSA-N

> <SMILES>
O=C(N(CC(O)C)CC(O)C)CCCCC(=O)N(CC(O)C)CC(OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H36N2O9S

> <Major_Isotope_Mass>
456.214151732

> <ALogP>
-3.616

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01124

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanediamide, N1,N1,N6,N6-tetrakis(2-hydroxypropyl)-

> <Precursor_SMILES>
CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C18H36N2O6/c1-13(21)9-19(10-14(2)22)17(25)7-5-6-8-18(26)20(11-15(3)23)12-16(4)24/h13-16,21-24H,5-12H2,1-4H3

> <Precursor_InChIKey>
UUCAVBDCVCFNIN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
376.2573

$$$$
BTM01125
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    8.4434    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.8978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2421    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    4.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    4.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    7.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  6 11  1  1  0  0  0 
  4 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 14 10  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O10/c1-6(5-15(2,3)14(22)23)4-7(16)24-13-10(19)8(17)9(18)11(25-13)12(20)21/h6,8-11,13,17-19H,4-5H2,1-3H3,(H,20,21)(H,22,23)/t6-,8?,9?,10?,11?,13?/m1/s1

> <InChIKey>
PWDSPVIJLRZVEX-GZDZRACQSA-N

> <SMILES>
O=C(O)C(C[C@@H](CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O10

> <Major_Isotope_Mass>
364.13694696799996

> <ALogP>
-0.8781999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01125

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanedioic acid, 2,2,4-trimethyl-

> <Precursor_SMILES>
CC(CC(O)=O)CC(C)(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-/m1/s1

> <Precursor_InChIKey>
DWFUTNJGNBYHNN-ZCFIWIBFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01126
  CDK     01272321382D

 25 25  0  0  1  0  0  0  0  0999 V2000
    1.9353    4.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1366    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    7.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    7.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  6 11  1  1  0  0  0 
  4 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 14  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O10/c1-6(4-7(16)17)5-15(2,3)14(23)25-13-10(20)8(18)9(19)11(24-13)12(21)22/h6,8-11,13,18-20H,4-5H2,1-3H3,(H,16,17)(H,21,22)/t6-,8?,9?,10?,11?,13?/m1/s1

> <InChIKey>
FRSBGVIKRPGXIF-GZDZRACQSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(C[C@@H](CC(=O)O)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O10

> <Major_Isotope_Mass>
364.13694696799996

> <ALogP>
-0.8781999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01126

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanedioic acid, 2,2,4-trimethyl-

> <Precursor_SMILES>
CC(CC(O)=O)CC(C)(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-/m1/s1

> <Precursor_InChIKey>
DWFUTNJGNBYHNN-ZCFIWIBFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01127
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  6 10  1  6  0  0  0 
  4 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO5/c1-7(5-11(2,3)10(16)17)4-8(13)12-6-9(14)15/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15)(H,16,17)/t7-/m1/s1

> <InChIKey>
ZJAUKLKPOOSLGR-SSDOTTSWSA-N

> <SMILES>
O=C(O)C(C[C@@H](CC(=O)NCC(O)=O)C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO5

> <Major_Isotope_Mass>
245.126322708

> <ALogP>
0.08739999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01127

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanedioic acid, 2,2,4-trimethyl-

> <Precursor_SMILES>
CC(CC(O)=O)CC(C)(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-/m1/s1

> <Precursor_InChIKey>
DWFUTNJGNBYHNN-ZCFIWIBFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01128
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  6  0  0  0 
  3 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO5/c1-7(4-8(13)14)5-11(2,3)10(17)12-6-9(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m1/s1

> <InChIKey>
PNHTYLQHSHNESY-SSDOTTSWSA-N

> <SMILES>
O=C(C(C[C@@H](CC(=O)O)C)(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO5

> <Major_Isotope_Mass>
245.126322708

> <ALogP>
0.08739999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01128

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanedioic acid, 2,2,4-trimethyl-

> <Precursor_SMILES>
CC(CC(O)=O)CC(C)(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-/m1/s1

> <Precursor_InChIKey>
DWFUTNJGNBYHNN-ZCFIWIBFSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01129
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2594    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O8/c1-2-3-4-5-6(13)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h7-10,12,14-16H,2-5H2,1H3,(H,17,18)

> <InChIKey>
CERURDBELDZQJB-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O8

> <Major_Isotope_Mass>
292.1158176

> <ALogP>
-2.8199

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01129

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanoic acid

> <Precursor_SMILES>
CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <Precursor_InChIKey>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0837

$$$$
BTM01130
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

> <InChIKey>
UPCKIPHSXMXJOX-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H15NO3

> <Major_Isotope_Mass>
173.10519334

> <ALogP>
-1.8542999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01130

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexanoic acid

> <Precursor_SMILES>
CCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <Precursor_InChIKey>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
116.0837

$$$$
BTM01131
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -5.2005   -0.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    1.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0878    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041   -1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8149   -3.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914   -1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9692    4.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6749    3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3712    4.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6844    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3896    1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3884   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6834   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6935   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9968   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3029   -1.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9794    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2717    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(24)11(22)14(8(7-19)28-17)29-18-12(23)9(20)10(21)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)

> <InChIKey>
HENXQFWLUXLTBD-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCCCC)C(O)C(O)C(C1CO)OC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01131

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexyl hexopyranoside

> <Precursor_SMILES>
CCCCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3

> <Precursor_InChIKey>
JVAZJLFFSJARQM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM01132
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.6294    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    6.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    4.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 17  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(23)10(20)9(19)8(29-17)7-28-18-14(24)11(21)12(22)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)

> <InChIKey>
DYIMAWJVBCVYBB-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCCCC)C(O)C(O)C(C1COC2OC(C(O)=O)C(C(C2O)O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01132

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexyl hexopyranoside

> <Precursor_SMILES>
CCCCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3

> <Precursor_InChIKey>
JVAZJLFFSJARQM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM01133
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.5193    5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    3.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446    3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359    4.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0425    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    4.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405    3.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    5.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    6.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    7.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    8.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    8.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    7.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    6.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    5.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    3.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    6.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(24)14(9(20)8(7-19)28-17)29-18-12(23)10(21)11(22)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)

> <InChIKey>
HHCNJPFYVQYINP-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCCCC)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(C1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01133

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexyl hexopyranoside

> <Precursor_SMILES>
CCCCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3

> <Precursor_InChIKey>
JVAZJLFFSJARQM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM01134
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.8720    5.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    3.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7912    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0846    4.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    4.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    5.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    7.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    8.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    6.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-18-15(11(22)9(20)8(7-19)28-18)30-17-13(24)10(21)12(23)14(29-17)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)

> <InChIKey>
PSKBFJUPGNFZKJ-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCCCC)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(C1CO)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H32O12

> <Major_Isotope_Mass>
440.18937646399996

> <ALogP>
-4.940999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01134

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexyl hexopyranoside

> <Precursor_SMILES>
CCCCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3

> <Precursor_InChIKey>
JVAZJLFFSJARQM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM01135
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.9676    3.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    5.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    5.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    5.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371    4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    5.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    7.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    5.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    2.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -1.0276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H24O9S/c1-2-3-4-5-6-19-12-11(15)10(14)9(13)8(21-12)7-20-22(16,17)18/h8-15H,2-7H2,1H3,(H,16,17,18)

> <InChIKey>
AXLIIBWGAMIOFK-UHFFFAOYSA-N

> <SMILES>
O1C(OCCCCCC)C(O)C(O)C(C1COS(O)(=O)=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24O9S

> <Major_Isotope_Mass>
344.11410334799996

> <ALogP>
-3.3450999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01135

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexyl hexopyranoside

> <Precursor_SMILES>
CCCCCCOC1OC(CO)C(O)C(O)C1O

> <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3

> <Precursor_InChIKey>
JVAZJLFFSJARQM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.1572

$$$$
BTM01136
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.2051    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    4.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6918    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 16  1  0  0  0  0 
 17 12  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H26O9/c1-2-3-4-7-10-26-18(25)11-8-5-6-9-12(11)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h5-6,8-9,13-16,19-22H,2-4,7,10H2,1H3,(H,23,24)

> <InChIKey>
XBOOPMCJROUHIQ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H26O9

> <Major_Isotope_Mass>
398.157682412

> <ALogP>
-1.4388999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01136

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hexyl salicylate

> <Precursor_SMILES>
CCCCCCOC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

> <Precursor_InChIKey>
DUKPKQFHJQGTGU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.1255

$$$$
BTM01137
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.3114    1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    4.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081    3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    4.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104    4.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    6.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    6.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H23NO7/c1-17(2)8-7-9-3-5-10(6-4-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h3-6,11-14,16,18-20H,7-8H2,1-2H3,(H,21,22)

> <InChIKey>
UKZKJZZCXUSVCA-UHFFFAOYSA-N

> <SMILES>
O(C1=CC=C(CCN(C)C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H23NO7

> <Major_Isotope_Mass>
341.147452076

> <ALogP>
0.21700000000000086

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01137

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hordenine

> <Precursor_SMILES>
CN(C)CCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3

> <Precursor_InChIKey>
KUBCEEMXQZUPDQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
165.1153

$$$$
BTM01138
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.7358   -6.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -5.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -6.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -6.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -5.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -5.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -7.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -7.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -0.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -4.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -4.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335   -2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0335   -2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18  8  1  0  0  0  0 
M  CHG  1   8   1
M  END
> <InChI>
InChI=1S/C16H23NO7/c1-17(2,8-7-9-3-5-10(18)6-4-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h3-6,11-15,19-21H,7-8H2,1-2H3,(H-,18,22,23)/p+1

> <InChIKey>
XAVLZPNDUGAAIE-UHFFFAOYSA-O

> <SMILES>
OC1=CC=C(CC[N+](C)(C)C2OC(C(O)=O)C(C(C2O)O)O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24NO7

> <Major_Isotope_Mass>
342.15527710799995

> <ALogP>
-1.3887999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01138

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hordenine

> <Precursor_SMILES>
CN(C)CCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3

> <Precursor_InChIKey>
KUBCEEMXQZUPDQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
165.1153

$$$$
BTM01139
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9277    2.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    4.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    3.8319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    5.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H15NO4S/c1-11(2)8-7-9-3-5-10(6-4-9)15-16(12,13)14/h3-6H,7-8H2,1-2H3,(H,12,13,14)

> <InChIKey>
UNDIWTNQVZGVGS-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H15NO4S

> <Major_Isotope_Mass>
245.07217895999997

> <ALogP>
1.6263999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01139

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Hordenine

> <Precursor_SMILES>
CN(C)CCC1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3

> <Precursor_InChIKey>
KUBCEEMXQZUPDQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
165.1153

$$$$
BTM01140
  CDK     01272321382D

 24 24  0  0  1  0  0  0  0  0999 V2000
   10.7070    2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.0909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    4.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    7.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    7.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    5.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  4 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O8/c1-9(6-8-17)5-4-7-16(2,3)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h8-13,15,18-20H,4-7H2,1-3H3,(H,21,22)/t9-,10?,11?,12?,13?,15?/m0/s1

> <InChIKey>
YRAVSTGDMGTZGM-HQODWTRASA-N

> <SMILES>
O=CC[C@H](CCCC(OC1OC(C(O)=O)C(C(C1O)O)O)(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O8

> <Major_Isotope_Mass>
348.178417856

> <ALogP>
-1.3119

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01140

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hydroxycitronellal

> <Precursor_SMILES>
CC(CCCC(C)(C)O)CC=O

> <Precursor_InChI>
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/t9-/m0/s1

> <Precursor_InChIKey>
WPFVBOQKRVRMJB-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
172.1463

$$$$
BTM01141
  CDK     01272321382D

 33 36  0  0  1  0  0  0  0  0999 V2000
    4.5400    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3000   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1100   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5400   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3182    6.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5635    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088    3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0635    5.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082    3.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495    5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    5.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8172    6.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    7.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3230    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0810    7.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 21  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H31NO9/c1-24-13-7-8-14(24)10-15(9-13)32-22(30)16(12-5-3-2-4-6-12)11-31-23-19(27)17(25)18(26)20(33-23)21(28)29/h2-6,13-20,23,25-27H,7-11H2,1H3,(H,28,29)/t13-,14+,15+,16-,17?,18?,19?,20?,23?/m1/s1

> <InChIKey>
WIFBYLWEGJIRPO-HFORSPLISA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)[C@@H](C3=CC=CC=C3)COC4OC(C(O)=O)C(C(C4O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H31NO9

> <Major_Isotope_Mass>
465.19988157200004

> <ALogP>
-1.8426999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01141

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyoscyamine

> <Precursor_SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

> <Precursor_InChIKey>
RKUNBYITZUJHSG-FXUDXRNXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
289.1677

$$$$
BTM01142
  CDK     01272321382D

 25 27  0  0  1  0  0  0  0  0999 V2000
    4.0600    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3700   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8200    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0600   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    3.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705    5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  1  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  6  0  0  0 
 20 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H23NO6S/c1-18-13-7-8-14(18)10-15(9-13)24-17(19)16(11-23-25(20,21)22)12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,21,22)/t13-,14+,15+,16-/m1/s1

> <InChIKey>
GMLBHJMTVBLXLJ-FXUDXRNXSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)[C@@H](C3=CC=CC=C3)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23NO6S

> <Major_Isotope_Mass>
369.12460845600003

> <ALogP>
-0.2467999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01142

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Hyoscyamine

> <Precursor_SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

> <Precursor_InChIKey>
RKUNBYITZUJHSG-FXUDXRNXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
289.1677

$$$$
BTM01143
  CDK     01272321382D

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1993    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3244    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3192    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849    4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
  4 15  1  6  0  0  0 
 16  3  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13?,14?,15?,16?,19?/m1/s1

> <InChIKey>
ABOLXXZAJIAUGR-PHPHDTHCSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](C2=CC=C(CC(C)C)C=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H26O8

> <Major_Isotope_Mass>
382.16276779199995

> <ALogP>
0.6653000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01143

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ibuprofen

> <Precursor_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1

> <Precursor_InChIKey>
HEFNNWSXXWATRW-SNVBAGLBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1306

$$$$
BTM01144
  CDK     01272321382D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.8367    0.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1909    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    2.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    4.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843    2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    2.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 13  1  0  0  0  0 
  3 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)16-9-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

> <InChIKey>
LTAWAYHSIMQTJI-LLVKDONJSA-N

> <SMILES>
O=C([C@@H](C1=CC=C(CC(C)C)C=C1)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H21NO3

> <Major_Isotope_Mass>
263.15214353199997

> <ALogP>
1.630900000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01144

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ibuprofen

> <Precursor_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1

> <Precursor_InChIKey>
HEFNNWSXXWATRW-SNVBAGLBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1306

$$$$
BTM01145
  CDK     01272321382D

 31 33  0  0  1  0  0  0  0  0999 V2000
    2.7924   -0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    1.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    2.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    4.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    6.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    6.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    3.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    5.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156    1.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    0.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8136   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    6.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    4.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    3.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    2.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    2.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    7.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    8.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  4 14  2  0  0  0  0 
 15 14  1  1  0  0  0 
 15  2  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  6  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H23N3O9/c1-7(2)19(3)18(29)21-14(22-19)9-8(5-4-6-20-9)16(28)31-17-12(25)10(23)11(24)13(30-17)15(26)27/h4-7,10-13,17,23-25H,1-3H3,(H,26,27)(H,21,22,29)/t10?,11?,12?,13?,17?,19-/m0/s1

> <InChIKey>
ZEBLIKJMHTYMQJ-VYIWCMRCSA-N

> <SMILES>
O=C1NC(C2=NC=CC=C2C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)=N[C@]1(C(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H23N3O9

> <Major_Isotope_Mass>
437.143429316

> <ALogP>
-1.0996999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01145

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Imazapyr

> <Precursor_SMILES>
CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O

> <Precursor_InChI>
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/t13-/m0/s1

> <Precursor_InChIKey>
CLQMBPJKHLGMQK-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
261.1113

$$$$
BTM01146
  CDK     01272321382D

 31 33  0  0  1  0  0  0  0  0999 V2000
    2.5149    1.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -1.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -4.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -5.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -6.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -6.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -4.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   -5.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -1.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -0.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7089    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -2.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -3.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -4.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  4 14  2  0  0  0  0 
 15 14  1  6  0  0  0 
 15  2  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C19H23N3O9/c1-7(2)19(3)18(30)20-14(21-19)9-8(16(26)27)5-4-6-22(9)15-12(25)10(23)11(24)13(31-15)17(28)29/h4-7,10-13,15,23-25H,1-3H3,(H2-,20,21,26,27,28,29,30)/p+1/t10?,11?,12?,13?,15?,19-/m0/s1

> <InChIKey>
RTELUGWXHYGYPT-SIWGESFESA-O

> <SMILES>
O=C1NC(C2=[N+](C=CC=C2C(=O)O)C3OC(C(O)C(O)C3O)C(O)=O)=N[C@]1(C(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H24N3O9

> <Major_Isotope_Mass>
438.151254348

> <ALogP>
-3.085

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01146

> <Reaction>
N-Glucuronidation of 3-substituted pyridine

> <Reaction_ID>
BTMR0173

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Imazapyr

> <Precursor_SMILES>
CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O

> <Precursor_InChI>
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/t13-/m0/s1

> <Precursor_InChIKey>
CLQMBPJKHLGMQK-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
261.1113

$$$$
BTM01147
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
    1.1411   -1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    3.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    4.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    5.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    0.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.8042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1623   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    5.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    7.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    4.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 13  2  0  0  0  0 
 14 13  1  1  0  0  0 
 14  2  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H18N4O4/c1-8(2)15(3)14(23)18-12(19-15)11-9(5-4-6-16-11)13(22)17-7-10(20)21/h4-6,8H,7H2,1-3H3,(H,17,22)(H,20,21)(H,18,19,23)/t15-/m0/s1

> <InChIKey>
DSDQYQVEKFTNNZ-HNNXBMFYSA-N

> <SMILES>
O=C1NC(C2=NC=CC=C2C(=O)NCC(O)=O)=N[C@]1(C(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H18N4O4

> <Major_Isotope_Mass>
318.132805056

> <ALogP>
-0.13409999999999947

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01147

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Imazapyr

> <Precursor_SMILES>
CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O

> <Precursor_InChI>
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/t13-/m0/s1

> <Precursor_InChIKey>
CLQMBPJKHLGMQK-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
261.1113

$$$$
BTM01148
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314    9.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    8.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    7.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    8.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    8.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   10.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   10.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   11.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  1  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 17  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO11/c1-9(2)21(30,20(29)31-8-11-4-6-22-7-5-12(23)13(11)22)10(3)32-19-16(26)14(24)15(25)17(33-19)18(27)28/h4,9-10,12-17,19,23-26,30H,5-8H2,1-3H3,(H,27,28)/t10-,12-,13-,14?,15?,16?,17?,19?,21+/m1/s1

> <InChIKey>
CBUKECHGIKEGCU-SFQFRGJYSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)[C@@](O)([C@H](OC3OC(C(O)=O)C(C(C3O)O)O)C)[C@@H](C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO11

> <Major_Isotope_Mass>
475.20536087600004

> <ALogP>
-2.8964000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01148

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Intermedine

> <Precursor_SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)C(O)(C(C)C)[C@@H](C)O

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-OPQSFPLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01149
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
    1.9512    3.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    7.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    7.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    9.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    8.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9267    9.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4967    9.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   10.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   10.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    2.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.7883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6757    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    0.9199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6755   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2170    4.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    2.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  6  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  6  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 15  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO11/c1-9(2)21(10(3)23,33-19-16(27)14(25)15(26)17(32-19)18(28)29)20(30)31-8-11-4-6-22-7-5-12(24)13(11)22/h4,9-10,12-17,19,23-27H,5-8H2,1-3H3,(H,28,29)/t10-,12-,13-,14?,15?,16?,17?,19?,21+/m1/s1

> <InChIKey>
INGYRWQFADPYQB-SFQFRGJYSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)[C@@](OC3OC(C(O)=O)C(C(C3O)O)O)([C@H](O)C)[C@@H](C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO11

> <Major_Isotope_Mass>
475.205360876

> <ALogP>
-2.8964000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01149

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Intermedine

> <Precursor_SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)C(O)(C(C)C)[C@@H](C)O

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-OPQSFPLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01150
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085    5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    6.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO11/c1-9(2)21(30,10(3)23)20(29)31-8-11-4-6-22-7-5-12(13(11)22)32-19-16(26)14(24)15(25)17(33-19)18(27)28/h4,9-10,12-17,19,23-26,30H,5-8H2,1-3H3,(H,27,28)/t10-,12-,13-,14?,15?,16?,17?,19?,21+/m1/s1

> <InChIKey>
NOWONDUJNNRFFG-SFQFRGJYSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)CC2)[C@@](O)([C@H](O)C)[C@@H](C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO11

> <Major_Isotope_Mass>
475.20536087600004

> <ALogP>
-2.8964000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01150

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Intermedine

> <Precursor_SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)C(O)(C(C)C)[C@@H](C)O

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-OPQSFPLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01151
  CDK     01272321382D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    9.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    7.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  1  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25NO8S/c1-9(2)15(19,10(3)24-25(20,21)22)14(18)23-8-11-4-6-16-7-5-12(17)13(11)16/h4,9-10,12-13,17,19H,5-8H2,1-3H3,(H,20,21,22)/t10-,12-,13-,15+/m1/s1

> <InChIKey>
MTMRWDUEYMMNNG-OPQSFPLASA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)[C@@](O)([C@H](OS(O)(=O)=O)C)[C@@H](C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25NO8S

> <Major_Isotope_Mass>
379.13008776000004

> <ALogP>
-1.3004999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01151

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Intermedine

> <Precursor_SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)C(O)(C(C)C)[C@@H](C)O

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-OPQSFPLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01152
  CDK     01272321382D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25NO8S/c1-9(2)15(19,10(3)17)14(18)23-8-11-4-6-16-7-5-12(13(11)16)24-25(20,21)22/h4,9-10,12-13,17,19H,5-8H2,1-3H3,(H,20,21,22)/t10-,12-,13-,15+/m1/s1

> <InChIKey>
BVCHBHLACNXRMB-OPQSFPLASA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](OS(O)(=O)=O)CC2)[C@@](O)([C@H](O)C)[C@@H](C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25NO8S

> <Major_Isotope_Mass>
379.13008776000004

> <ALogP>
-1.3004999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01152

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Intermedine

> <Precursor_SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)C(O)(C(C)C)[C@@H](C)O

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-OPQSFPLASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01153
  CDK     01272321382D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.8912    4.0276    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    5.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    6.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    5.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    4.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    3.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    3.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    6.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    5.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    4.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    7.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    8.5195    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   10.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673   10.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   10.7746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   12.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   13.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   12.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   14.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   15.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    7.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    6.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    5.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    6.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0824    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    7.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6805    5.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9769    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    8.5380    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   16.8872    1.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5883    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2891    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2890    4.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    7.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8871    5.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    6.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8789    4.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1759    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 33  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H34I3N3O15/c1-8(34)31(4-11(37)6-33)17-15(27)12(22(41)29-2-9(35)5-32)14(26)13(16(17)28)23(42)30-3-10(36)7-45-25-20(40)18(38)19(39)21(46-25)24(43)44/h9-11,18-21,25,32-33,35-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

> <InChIKey>
KXJCTDNPDRBBNT-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(O)CO)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(O)COC2OC(C(O)=O)C(C(C2O)O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H34I3N3O15

> <Major_Isotope_Mass>
996.912411388

> <ALogP>
-2.879900000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01153

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01154
  CDK     01272321382D

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.4848    6.3978    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    7.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    6.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    5.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    5.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    3.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    5.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    3.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    8.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    8.9812    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   10.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   11.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   12.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   11.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   12.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   12.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   11.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   14.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5429   14.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    8.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   10.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    7.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    7.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    6.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    6.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    3.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   11.5956    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -0.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890    3.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    5.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7290    5.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798    6.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4890    3.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9890    3.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7290    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4755    1.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 31  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H34I3N3O15/c1-8(35)31(4-10(37)6-33)17-15(27)12(22(41)29-2-9(36)5-32)14(26)13(16(17)28)23(42)30-3-11(7-34)45-25-20(40)18(38)19(39)21(46-25)24(43)44/h9-11,18-21,25,32-34,36-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

> <InChIKey>
GALOEBGYOFOEOS-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(O)CO)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(OC2OC(C(O)=O)C(C(C2O)O)O)CO)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H34I3N3O15

> <Major_Isotope_Mass>
996.9124113880001

> <ALogP>
-2.879900000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01154

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01155
  CDK     01272321382D

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.1998    3.2830    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    4.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    8.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879    6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825    7.7926    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906    5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868    6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3811    7.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886    5.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9848    6.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2867    5.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2923    4.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5829    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8847    5.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078    1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    1.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   -0.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7202   -3.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    3.3018    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    3.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    7.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    6.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    3.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 12  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H34I3N3O15/c1-8(34)31(4-11(37)7-45-25-20(40)18(38)19(39)21(46-25)24(43)44)17-15(27)12(22(41)29-2-9(35)5-32)14(26)13(16(17)28)23(42)30-3-10(36)6-33/h9-11,18-21,25,32-33,35-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

> <InChIKey>
APYDLDDTBGLJQW-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(O)COC2OC(C(O)=O)C(C(C2O)O)O)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(O)CO)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H34I3N3O15

> <Major_Isotope_Mass>
996.912411388

> <ALogP>
-2.879900000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01155

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01156
  CDK     01272321382D

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.5376    8.4889    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    6.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    6.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    6.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    8.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    9.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    9.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    6.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    8.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    4.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    3.9795    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    1.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4620    0.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713   -2.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497    4.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    6.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1408    6.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    6.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1359    8.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4324    9.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275   10.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   11.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241   11.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191   13.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513    3.9960    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    9.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    8.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    6.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    8.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    9.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   11.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   11.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   12.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   10.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   11.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 10  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H34I3N3O15/c1-8(35)31(4-11(7-34)45-25-20(40)18(38)19(39)21(46-25)24(43)44)17-15(27)12(22(41)29-2-9(36)5-32)14(26)13(16(17)28)23(42)30-3-10(37)6-33/h9-11,18-21,25,32-34,36-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

> <InChIKey>
MIEPYZNMFXMBPQ-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(OC2OC(C(O)=O)C(C(C2O)O)O)CO)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(O)CO)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H34I3N3O15

> <Major_Isotope_Mass>
996.912411388

> <ALogP>
-2.879900000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01156

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01157
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    9.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   11.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    9.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(28)25(4-11(31)6-27)17-15(21)12(18(32)23-2-9(29)5-26)14(20)13(16(17)22)19(33)24-3-10(30)7-37-38(34,35)36/h9-11,26-27,29-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

> <InChIKey>
DQAAUUWAEZASFD-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(O)CO)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(O)COS(O)(=O)=O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H26I3N3O12S

> <Major_Isotope_Mass>
900.837138272

> <ALogP>
-1.2839999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01157

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01158
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -1.3000    2.9994    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    5.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    8.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    7.4996    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    7.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.9994    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7953    5.2508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7597    4.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313    4.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(28)25(4-11(31)7-37-38(34,35)36)17-15(21)12(18(32)23-2-9(29)5-26)14(20)13(16(17)22)19(33)24-3-10(30)6-27/h9-11,26-27,29-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

> <InChIKey>
YPBDVLHBXVRQKQ-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(O)COS(O)(=O)=O)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(O)CO)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H26I3N3O12S

> <Major_Isotope_Mass>
900.837138272

> <ALogP>
-1.2839999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01158

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01159
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    9.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    6.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    8.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(29)25(4-10(31)6-27)17-15(21)12(18(32)23-2-9(30)5-26)14(20)13(16(17)22)19(33)24-3-11(7-28)37-38(34,35)36/h9-11,26-28,30-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

> <InChIKey>
QZOPBXQMXBCQMV-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(O)CO)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(OS(O)(=O)=O)CO)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H26I3N3O12S

> <Major_Isotope_Mass>
900.8371382720001

> <ALogP>
-1.2839999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01159

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01160
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -2.5989    2.9990    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    5.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    8.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4992    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    7.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    5.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    2.9990    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    6.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307    7.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7591    7.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 24 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  2  0  0  0  0 
 36 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(29)25(4-11(7-28)37-38(34,35)36)17-15(21)12(18(32)23-2-9(30)5-26)14(20)13(16(17)22)19(33)24-3-10(31)6-27/h9-11,26-28,30-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

> <InChIKey>
HSOJWNOXTCRORD-UHFFFAOYSA-N

> <SMILES>
IC1=C(N(C(=O)C)CC(OS(O)(=O)=O)CO)C(I)=C(C(=O)NCC(O)CO)C(=C1C(=O)NCC(O)CO)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H26I3N3O12S

> <Major_Isotope_Mass>
900.837138272

> <ALogP>
-1.2839999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01160

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Iohexol

> <Precursor_SMILES>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
820.8803

$$$$
BTM01161
  CDK     01272321382D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.0457    6.4778    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492    5.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542    4.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555    3.4774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3522    4.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3475    5.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6536    3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    1.9691    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    1.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    4.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    3.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    5.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    6.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418    7.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    8.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    8.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    6.4607    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    8.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    7.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    8.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    6.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    5.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    1.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501    3.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    5.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    6.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H19I3N2O11/c1-4(24)23-10-8(20)5(7(19)6(9(10)21)16(29)30)15(28)22-2-3-33-18-13(27)11(25)12(26)14(34-18)17(31)32/h11-14,18,25-27H,2-3H2,1H3,(H,22,28)(H,23,24)(H,29,30)(H,31,32)

> <InChIKey>
HVDIIHSMPFBNLO-UHFFFAOYSA-N

> <SMILES>
IC1=C(NC(=O)C)C(I)=C(C(=O)NCCOC2OC(C(O)=O)C(C(C2O)O)O)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H19I3N2O11

> <Major_Isotope_Mass>
819.812303428

> <ALogP>
-0.07860000000000067

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01161

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ioxitalamic acid

> <Precursor_SMILES>
CC(=O)NC1=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <Precursor_InChIKey>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
643.7802

$$$$
BTM01162
  CDK     01272321382D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.4957    1.0334    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -0.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.0161    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    5.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    3.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063    3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    3.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    3.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    3.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    5.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    5.5259    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    5.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    7.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6971    8.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010   10.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    7.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    8.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6949    5.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9941    6.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6947    4.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H19I3N2O11/c1-4(25)23-10-8(20)5(15(29)22-2-3-24)7(19)6(9(10)21)17(32)34-18-13(28)11(26)12(27)14(33-18)16(30)31/h11-14,18,24,26-28H,2-3H2,1H3,(H,22,29)(H,23,25)(H,30,31)

> <InChIKey>
OXZASVILQKMMGW-UHFFFAOYSA-N

> <SMILES>
IC1=C(NC(=O)C)C(I)=C(C(=O)NCCO)C(=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H19I3N2O11

> <Major_Isotope_Mass>
819.812303428

> <ALogP>
-0.23610000000000042

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01162

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ioxitalamic acid

> <Precursor_SMILES>
CC(=O)NC1=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <Precursor_InChIKey>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
643.7802

$$$$
BTM01163
  CDK     01272321382D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931   -1.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942   -0.7512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0586    0.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H11I3N2O8S/c1-4(18)17-10-8(14)5(7(13)6(9(10)15)12(20)21)11(19)16-2-3-25-26(22,23)24/h2-3H2,1H3,(H,16,19)(H,17,18)(H,20,21)(H,22,23,24)

> <InChIKey>
UIIDRHCHXQIARQ-UHFFFAOYSA-N

> <SMILES>
IC1=C(NC(=O)C)C(I)=C(C(=O)NCCOS(O)(=O)=O)C(=C1C(=O)O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H11I3N2O8S

> <Major_Isotope_Mass>
723.737030312

> <ALogP>
1.5172999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01163

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ioxitalamic acid

> <Precursor_SMILES>
CC(=O)NC1=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <Precursor_InChIKey>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
643.7802

$$$$
BTM01164
  CDK     01272321382D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -5.1970    2.9996    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.4998    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    6.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.9996    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 17 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14I3N3O6/c1-5(22)20-12-10(16)7(13(25)18-2-3-21)9(15)8(11(12)17)14(26)19-4-6(23)24/h21H,2-4H2,1H3,(H,18,25)(H,19,26)(H,20,22)(H,23,24)

> <InChIKey>
CYXRICONTCOLPD-UHFFFAOYSA-N

> <SMILES>
IC1=C(NC(=O)C)C(I)=C(C(=O)NCCO)C(=C1C(=O)NCC(O)=O)I

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14I3N3O6

> <Major_Isotope_Mass>
700.8016791680001

> <ALogP>
0.7294999999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01164

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Ioxitalamic acid

> <Precursor_SMILES>
CC(=O)NC1=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C1I

> <Precursor_InChI>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <Precursor_InChIKey>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
643.7802

$$$$
BTM01165
  CDK     01272321382D

 44 49  0  0  0  0  0  0  0  0999 V2000
    1.4216   -1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -5.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -6.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -0.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -3.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -8.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -8.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -9.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271  -10.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950  -10.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -8.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -7.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -6.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146  -14.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077  -13.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042  -12.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088  -13.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973  -10.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939  -10.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973  -10.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066  -13.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927  -10.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8953  -10.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -8.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 10 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 22 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 20 30  1  0  0  0  0 
 19 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 16 32  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 34 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
 37 26  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-34-35-37(27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)

> <InChIKey>
NINOQNHKALSFGT-UHFFFAOYSA-N

> <SMILES>
O=C1N(C(CCCC)=NC12CCCC2)CC3=CC=C(C4=C(C5=NN=NN5C6C(C(O)C(C(O6)C(O)=O)O)O)C=CC=C4)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C31H36N6O7

> <Major_Isotope_Mass>
604.264547492

> <ALogP>
-0.3520999999999975

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01165

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Irbesartan

> <Precursor_SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1

> <Precursor_InChI>
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

> <Precursor_InChIKey>
YOSHYTLCDANDAN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
428.2324

$$$$
BTM01166
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.5786    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6918    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 16 11  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O9/c1-9(2)7-8-25-17(24)10-5-3-4-6-11(10)26-18-14(21)12(19)13(20)15(27-18)16(22)23/h3-6,9,12-15,18-21H,7-8H2,1-2H3,(H,22,23)

> <InChIKey>
BZHYPZIOKCMAJP-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O9

> <Major_Isotope_Mass>
384.142032348

> <ALogP>
-0.05329999999999828

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01166

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isoamyl salicylate

> <Precursor_SMILES>
CC(C)CCOC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

> <Precursor_InChIKey>
PMGCQNGBLMMXEW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01167
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H29N3O8S/c1-10(2)8-28-15(24)5-6-29-9-12(16(25)19-7-14(22)23)20-13(21)4-3-11(18)17(26)27/h10-12H,3-9,18H2,1-2H3,(H,19,25)(H,20,21)(H,22,23)(H,26,27)

> <InChIKey>
VFCMCMAZYUJYOU-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(C)C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H29N3O8S

> <Major_Isotope_Mass>
435.1675358880001

> <ALogP>
-2.1262999999999996

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01167

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Isobutyl acrylate

> <Precursor_SMILES>
CC(C)COC(=O)C=C

> <Precursor_InChI>
InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3

> <Precursor_InChIKey>
CFVWNXQPGQOHRJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
128.0837

$$$$
BTM01168
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H31N3O8S/c1-10(2)7-29-18(28)11(3)8-30-9-13(16(25)20-6-15(23)24)21-14(22)5-4-12(19)17(26)27/h10-13H,4-9,19H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
NJNJPCLHFPWRMP-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(C)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H31N3O8S

> <Major_Isotope_Mass>
449.18318595200003

> <ALogP>
-1.8663

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01168

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Isobutyl methacrylate

> <Precursor_SMILES>
CC(C)COC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3

> <Precursor_InChIKey>
RUMACXVDVNRZJZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0993

$$$$
BTM01169
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6174    6.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    4.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    4.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    5.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    4.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260    5.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    7.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    7.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H22O9/c1-8(2)7-24-16(23)9-3-5-10(6-4-9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h3-6,8,11-14,17-20H,7H2,1-2H3,(H,21,22)

> <InChIKey>
SHLRHVXKLVPWFR-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H22O9

> <Major_Isotope_Mass>
370.126382284

> <ALogP>
0.23470000000000196

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01169

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isobutylparaben

> <Precursor_SMILES>
CC(C)COC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

> <Precursor_InChIKey>
XPJVKCRENWUEJH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0942

$$$$
BTM01170
  CDK     01272321382D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.9071    3.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -0.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.1393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 16 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H14O6S/c1-8(2)7-16-11(12)9-3-5-10(6-4-9)17-18(13,14)15/h3-6,8H,7H2,1-2H3,(H,13,14,15)

> <InChIKey>
MXDPWOQXPGEZFF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H14O6S

> <Major_Isotope_Mass>
274.051109168

> <ALogP>
1.6440999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01170

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Isobutylparaben

> <Precursor_SMILES>
CC(C)COC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

> <Precursor_InChIKey>
XPJVKCRENWUEJH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.0942

$$$$
BTM01171
  CDK     01272321382D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.2226   -1.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4069    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    2.5065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3796    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -3.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354   -1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7472   -4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462   -4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -5.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -4.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0361   -1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7286    0.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 26  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H31NO10/c1-27-8-7-12-10-15(34-3)22(35-4)18-16(12)13(27)9-11-5-6-14(33-2)23(17(11)18)36-26-21(30)19(28)20(29)24(37-26)25(31)32/h5-6,10,13,19-21,24,26,28-30H,7-9H2,1-4H3,(H,31,32)/t13-,19?,20?,21?,24?,26?/m0/s1

> <InChIKey>
FZNIGEUBNGWLML-PEOIAQGESA-N

> <SMILES>
O(C1=C2C3=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(OC)=CC=C3C[C@H]5C2=C(CCN5C)C=C1OC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H31NO10

> <Major_Isotope_Mass>
517.194796192

> <ALogP>
1.5391000000000004

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01171

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Isocorydine

> <Precursor_SMILES>
[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23

> <Precursor_InChI>
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

> <Precursor_InChIKey>
QELDJEKNFOQJOY-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
341.1627

$$$$
BTM01172
  CDK     01272321382D

 36 36  0  0  0  0  0  0  0  0999 V2000
   17.4250    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1259    4.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8267    4.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5278    4.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9278    4.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9278    6.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5278    6.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1919    8.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2637    8.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    3.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    5.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    3.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    2.9888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    0.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075   -0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  6 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N5O8S/c1-21(2)6-13(26-12-28)7-22(3,10-21)11-25-20(35)36-9-15(18(32)24-8-17(30)31)27-16(29)5-4-14(23)19(33)34/h13-15H,4-11,23H2,1-3H3,(H,24,32)(H,25,35)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
CWXRMHZZSPFSGU-UHFFFAOYSA-N

> <SMILES>
O=C=NC1CC(CC(C1)(C)C)(CNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N5O8S

> <Major_Isotope_Mass>
529.22063408

> <ALogP>
-1.8008000000000008

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01172

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Isophorone diisocyanate

> <Precursor_SMILES>
CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

> <Precursor_InChI>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

> <Precursor_InChIKey>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.1368

$$$$
BTM01173
  CDK     01272321382D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    1.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2904    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2906   -0.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5893    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8885    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5891    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0937    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3922    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6916    5.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  2  0  0  0  0 
  6 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N5O8S/c1-21(2)6-13(7-22(3,10-21)11-24-12-28)26-20(35)36-9-15(18(32)25-8-17(30)31)27-16(29)5-4-14(23)19(33)34/h13-15H,4-11,23H2,1-3H3,(H,25,32)(H,26,35)(H,27,29)(H,30,31)(H,33,34)

> <InChIKey>
VJDUBUGFCBKUGY-UHFFFAOYSA-N

> <SMILES>
O=C(NC1CC(CC(C1)(C)C)(CN=C=O)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N5O8S

> <Major_Isotope_Mass>
529.22063408

> <ALogP>
-1.9129000000000016

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01173

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Isophorone diisocyanate

> <Precursor_SMILES>
CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

> <Precursor_InChI>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

> <Precursor_InChIKey>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.1368

$$$$
BTM01174
  CDK     01272321382D

 37 41  0  0  1  0  0  0  0  0999 V2000
    4.2661   -0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    0.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3385    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845    2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031    2.6166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8661    4.1421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0002    5.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    5.9119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9217    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    3.7187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3873    2.2069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5145    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    7.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    6.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5597    7.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2473    4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    4.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    4.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    2.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  1  0  0  0 
 15 19  1  6  0  0  0 
 13 20  1  1  0  0  0 
 21 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  6  0  0  0 
 12 23  2  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  8 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 17  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H33NO12/c1-10-8-24(11(2)36-24)22(32)34-13-5-7-25-6-4-12(14(13)25)9-33-21(31)23(10,3)37-20-17(28)15(26)16(27)18(35-20)19(29)30/h4,10-11,13-18,20,26-28H,5-9H2,1-3H3,(H,29,30)/t10-,11+,13-,14-,15?,16?,17?,18?,20?,23-,24+/m1/s1

> <InChIKey>
LQQSARSLVWVKLB-JQXKEBDFSA-N

> <SMILES>
O=C1OCC2=CCN3[C@H]2[C@H](OC([C@@]4(C[C@H]([C@]1(OC5OC(C(O)=O)C(C(C5O)O)O)C)C)O[C@H]4C)=O)CC3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H33NO12

> <Major_Isotope_Mass>
527.200275496

> <ALogP>
-2.4435000000000007

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01174

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Jacobine

> <Precursor_SMILES>
[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C[C@@]4(O[C@H]4C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1

> <Precursor_InChIKey>
IAPHXJRHXBQDQJ-WKMWQDDRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01175
  CDK     01272321382D

 45 47  0  0  1  0  0  0  0  0999 V2000
  -10.0945   -6.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410   -5.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7180   -6.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336   -6.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -7.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -5.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678   -4.9592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8457   -3.4325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4899   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5633   -1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4351   -2.9060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5723   -4.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6384   -5.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9291   -3.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8412   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1826    0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    2.3922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6876    4.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5385    6.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8942    7.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0338    5.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8847    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3799    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0243    5.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2309    8.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5865    9.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7261    8.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5480    6.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3989    7.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    6.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    6.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    4.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  6  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  1  0  0  0 
 15 19  1  6  0  0  0 
 13 20  1  1  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  8 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 28 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H42N4O12S/c1-14-10-28(42,26(40)44-19-7-9-32-8-6-16(22(19)32)12-43-25(39)27(14,3)41)15(2)45-13-18(23(36)30-11-21(34)35)31-20(33)5-4-17(29)24(37)38/h6,14-15,17-19,22,41-42H,4-5,7-13,29H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)(H,37,38)/t14-,15?,17?,18?,19-,22-,27-,28+/m1/s1

> <InChIKey>
NNDBEPHXYSNURH-KPHAWDDOSA-N

> <SMILES>
O=C1OCC2=CCN3[C@H]2[C@H](OC([C@@](C[C@H]([C@]1(O)C)C)(O)C(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)=O)CC3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H42N4O12S

> <Major_Isotope_Mass>
658.251993784

> <ALogP>
-3.7711000000000023

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01175

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Jacobine

> <Precursor_SMILES>
[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C[C@@]4(O[C@H]4C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1

> <Precursor_InChIKey>
IAPHXJRHXBQDQJ-WKMWQDDRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01176
  CDK     01272321382D

 45 47  0  0  1  0  0  0  0  0999 V2000
    4.3254    3.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -3.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0015   -1.1818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0515   -0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    3.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    4.2282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9585    3.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3243    4.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    5.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    4.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1405    4.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    2.6307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923    4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6876    4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3319    3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5385    6.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0338    5.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8847    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2404    8.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3799    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0243    5.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2309    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810    2.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1253    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6206    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4715    2.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2649   -0.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  2  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  6  0  0  0 
 15 19  1  1  0  0  0 
 21 20  1  6  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
 10 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  8 25  1  0  0  0  0 
 13 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 28 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H42N4O12S/c1-14-10-28(15(2)33,45-13-18(23(37)30-11-21(35)36)31-20(34)5-4-17(29)24(38)39)26(41)44-19-7-9-32-8-6-16(22(19)32)12-43-25(40)27(14,3)42/h6,14-15,17-19,22,33,42H,4-5,7-13,29H2,1-3H3,(H,30,37)(H,31,34)(H,35,36)(H,38,39)/t14-,15+,17?,18?,19-,22-,27-,28?/m1/s1

> <InChIKey>
CBBGGNQXZTZTCL-RRUHUNMXSA-N

> <SMILES>
O=C1OCC2=CCN3[C@H]2[C@H](OC(C(C[C@H]([C@]1(O)C)C)([C@@H](O)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)=O)CC3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H42N4O12S

> <Major_Isotope_Mass>
658.251993784

> <ALogP>
-3.7711000000000023

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01176

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Jacobine

> <Precursor_SMILES>
[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C[C@@]4(O[C@H]4C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1

> <Precursor_InChIKey>
IAPHXJRHXBQDQJ-WKMWQDDRSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01177
  CDK     01272321382D

 43 49  0  0  1  0  0  0  0  0999 V2000
   -3.0148   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348    2.2603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5385    1.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    1.7557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2792    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4927    2.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8630    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3359    3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    4.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7520    3.2475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2848    3.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6747    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    1.9467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1247    1.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1247   -0.0168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1744   -0.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4734   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0715   -3.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5886   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868   -3.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814   -4.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9905   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -3.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797   -0.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    1.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993   -0.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  1  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  1  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
 14 15  1  1  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
  3 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  1  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 19 24  1  6  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 21 29  1  0  0  0  0 
 21 30  1  1  0  0  0 
  4 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 27  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H47NO9/c1-14-11-21-24(34-13-14)16(3)33(43-21)10-8-19-20-6-5-17-12-18(7-9-32(17,4)23(20)25(35)22(19)15(33)2)41-31-28(38)26(36)27(37)29(42-31)30(39)40/h5,14,16,18-21,23-24,26-29,31,34,36-38H,6-13H2,1-4H3,(H,39,40)/t14-,16+,18-,19-,20-,21+,23+,24-,26?,27?,28?,29?,31?,32-,33-/m0/s1

> <InChIKey>
QZXRPBVQBONJPN-WIHZIYNQSA-N

> <SMILES>
O=C1C2=C([C@@]3(O[C@@H]4C[C@H](C)CN[C@H]4[C@H]3C)CC[C@H]2[C@H]5[C@H]1[C@@]6(C(=CC5)C[C@@H](OC7OC(C(O)=O)C(C(C7O)O)O)CC6)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H47NO9

> <Major_Isotope_Mass>
601.325082084

> <ALogP>
-1.6571000000000053

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01177

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Jervine

> <Precursor_SMILES>
[H][C@@]12C[C@H](C)CN[C@@]1([H])[C@@H](C)[C@@]1(CC[C@]3([H])C(C(=O)[C@@]4([H])[C@@]3([H])CC=C3C[C@@H](O)CC[C@]43C)=C1C)O2

> <Precursor_InChI>
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

> <Precursor_InChIKey>
CLEXYFLHGFJONT-DNMILWOZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
425.2929

$$$$
BTM01178
  CDK     01272321382D

 35 40  0  0  1  0  0  0  0  0999 V2000
   -2.3248   -3.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448    0.3511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8485   -0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2188   -0.1535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5892   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8027    0.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1730   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6459    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756    2.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    1.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5948    1.6501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9847    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    0.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4347   -0.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4347   -1.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644   -2.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1634   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7615   -4.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -4.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -4.1760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  6  0  0  0 
  5  6  1  1  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  1  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  5  1  0  0  0  0 
 14 15  1  1  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  1  0  0  0 
  3 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  1  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 19 24  1  6  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 21 29  1  0  0  0  0 
 21 30  1  1  0  0  0 
  4 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  2  0  0  0  0 
 33 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H39NO6S/c1-14-11-21-24(28-13-14)16(3)27(33-21)10-8-19-20-6-5-17-12-18(34-35(30,31)32)7-9-26(17,4)23(20)25(29)22(19)15(27)2/h5,14,16,18-21,23-24,28H,6-13H2,1-4H3,(H,30,31,32)/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

> <InChIKey>
DZHZYKDQDZMGPY-DNMILWOZSA-N

> <SMILES>
O=C1C2=C([C@@]3(O[C@@H]4C[C@H](C)CN[C@H]4[C@H]3C)CC[C@H]2[C@H]5[C@H]1[C@@]6(C(=CC5)C[C@@H](OS(O)(=O)=O)CC6)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H39NO6S

> <Major_Isotope_Mass>
505.249808968

> <ALogP>
-0.06119999999999892

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01178

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Jervine

> <Precursor_SMILES>
[H][C@@]12C[C@H](C)CN[C@@]1([H])[C@@H](C)[C@@]1(CC[C@]3([H])C(C(=O)[C@@]4([H])[C@@]3([H])CC=C3C[C@@H](O)CC[C@]43C)=C1C)O2

> <Precursor_InChI>
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

> <Precursor_InChIKey>
CLEXYFLHGFJONT-DNMILWOZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
425.2929

$$$$
BTM01179
  CDK     01272321382D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0118    3.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    5.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7623   -1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1644   -1.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 22 19  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O12/c22-8-5-10(23)12-11(6-8)32-18(15(26)13(12)24)7-1-3-9(4-2-7)31-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)

> <InChIKey>
YRNXBNAIKIZMCK-UHFFFAOYSA-N

> <SMILES>
O=C1C(O)=C(OC2=C1C(O)=CC(=C2)O)C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O12

> <Major_Isotope_Mass>
462.07982601599997

> <ALogP>
1.4304999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01179

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.0477

$$$$
BTM01180
  CDK     01272321382D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 22 14  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(23)5-9(6-11(12)32-18)31-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)

> <InChIKey>
HKMMHEQNCQNUNN-UHFFFAOYSA-N

> <SMILES>
O=C1C(O)=C(OC2=C1C(O)=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC=C(O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O12

> <Major_Isotope_Mass>
462.07982601599997

> <ALogP>
1.4304999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01180

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.0477

$$$$
BTM01181
  CDK     01272321382D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 22 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(31-18)5-9(23)6-11(12)32-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)

> <InChIKey>
AESGYRCGOWUBNU-UHFFFAOYSA-N

> <SMILES>
O=C1C(O)=C(OC2=C1C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)O)C4=CC=C(O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O12

> <Major_Isotope_Mass>
462.07982601599997

> <ALogP>
1.4304999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01181

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.0477

$$$$
BTM01182
  CDK     01272321382D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -3.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -5.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -7.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -5.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728   -6.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -6.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -7.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 22  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)

> <InChIKey>
FNTJVYCFNVUBOL-UHFFFAOYSA-N

> <SMILES>
O=C1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC3=C1C(O)=CC(=C3)O)C4=CC=C(O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H18O12

> <Major_Isotope_Mass>
462.07982601599997

> <ALogP>
1.4304999999999992

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01182

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.0477

$$$$
BTM01183
  CDK     01272321382D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    3.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    3.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  5 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)15-14(19)13(18)12-10(17)5-9(6-11(12)23-15)24-25(20,21)22/h1-6,16-17,19H,(H,20,21,22)

> <InChIKey>
XWYRTWOPMFPHKO-UHFFFAOYSA-N

> <SMILES>
O=C1C(O)=C(OC2=C1C(O)=CC(=C2)OS(O)(=O)=O)C3=CC=C(O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H10O9S

> <Major_Isotope_Mass>
366.0045529

> <ALogP>
2.839899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01183

> <Reaction>
7-OH-Sulfation of a flavonol

> <Reaction_ID>
BTMR1230

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Kaempferol

> <Precursor_SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

> <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.0477

$$$$
BTM01184
  CDK     01272321382D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8309   11.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    9.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   10.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    9.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   10.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   10.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    9.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    9.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425    4.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    9.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251   11.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9424    9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   10.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2312    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-11-14(22)21-12-13-28-20-17(25)15(23)16(24)18(29-20)19(26)27/h15-18,20,23-25H,2-13H2,1H3,(H,21,22)(H,26,27)

> <InChIKey>
USGFIXDIOOALJL-UHFFFAOYSA-N

> <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H37NO8

> <Major_Isotope_Mass>
419.251917144

> <ALogP>
-5.222499999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01184

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Laurylethanolamide

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)

> <Precursor_InChIKey>
QZXSMBBFBXPQHI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.2198

$$$$
BTM01185
  CDK     01272321382D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.7942    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20-21(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)

> <InChIKey>
GFGUQCUVKOEAKT-UHFFFAOYSA-N

> <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H29NO5S

> <Major_Isotope_Mass>
323.176644028

> <ALogP>
-3.6266000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01185

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Laurylethanolamide

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)NCCO

> <Precursor_InChI>
InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)

> <Precursor_InChIKey>
QZXSMBBFBXPQHI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
243.2198

$$$$
BTM01186
  CDK     01272321382D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1853    2.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    2.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    5.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    5.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -0.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    5.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    6.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    6.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    7.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    2.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    7.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    8.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    8.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 13 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 11 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 21  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H20N2O8/c25-15-9-5-1-3-7-11(9)23-13(15)14-19(10-6-2-4-8-12(10)24-14)31-22-18(28)16(26)17(27)20(32-22)21(29)30/h1-8,16-18,20,22-28H,(H,29,30)

> <InChIKey>
OIZBGOPOLHOGAV-UHFFFAOYSA-N

> <SMILES>
O(C1=C(NC2=C1C=CC=C2)C=3NC=4C=CC=CC4C3O)C5OC(C(O)C(O)C5O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H20N2O8

> <Major_Isotope_Mass>
440.12196559999995

> <ALogP>
2.3085999999999993

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01186

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Leucoindigo

> <Precursor_SMILES>
OC1=C(NC2=CC=CC=C12)C1=C(O)C2=CC=CC=C2N1

> <Precursor_InChI>
InChI=1S/C16H12N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-20H

> <Precursor_InChIKey>
VIFKLIUAPGUEBV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
264.0898

$$$$
BTM01187
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2248    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  2 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h5,7,10-13,15,17-19H,1,6,8H2,2-4H3,(H,20,21)/t10?,11?,12?,13?,15?,16-/m1/s1

> <InChIKey>
RAULGMXGBZYMCC-YURKZOEYSA-N

> <SMILES>
O([C@](C=C)(CCC=C(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O7

> <Major_Isotope_Mass>
330.167853172

> <ALogP>
0.8245000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01187

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Linalool

> <Precursor_SMILES>
CC(C)=CCCC(C)(O)C=C

> <Precursor_InChI>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1

> <Precursor_InChIKey>
CDOSHBSSFJOMGT-SNVBAGLBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.1357

$$$$
BTM01188
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    9.0948    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897    3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3861    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880    4.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    3.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    4.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    4.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    7.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    8.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   10.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   10.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   12.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   13.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982    1.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2881    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5851    1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963    3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5978    4.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790    5.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2964   -1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6983   -1.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h6-7,9-10,19-22,24,26-28H,2-5,8,11-17H2,1H3,(H,29,30)/b7-6-,10-9-

> <InChIKey>
JLRXBKFSISHIHN-HZJYTTRNSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C\C/C=C\CCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H40O8

> <Major_Isotope_Mass>
456.27231824

> <ALogP>
-2.7507000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01188

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Linoleic acid

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

> <Precursor_InChIKey>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
280.2402

$$$$
BTM01189
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6-,10-9-

> <InChIKey>
YCRHZEHWEYAHCO-HZJYTTRNSA-N

> <SMILES>
O=C(CCCCCCC/C=C\C/C=C\CCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H35NO3

> <Major_Isotope_Mass>
337.26169398

> <ALogP>
-1.785099999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01189

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Linoleic acid

> <Precursor_SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

> <Precursor_InChIKey>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
280.2402

$$$$
BTM01190
  CDK     01272321382D

 46 50  0  0  0  0  0  0  0  0999 V2000
   11.3940    6.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    6.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871    5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    5.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    7.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    6.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    3.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    2.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    3.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    3.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    4.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408    7.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    8.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    7.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    5.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    8.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    8.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    9.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   10.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   10.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   11.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    9.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   10.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 13 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 10 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
  6 32  1  0  0  0  0 
  5 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
  2 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40  7  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H41ClN2O8/c1-37(2)33(44)35(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-38-20-17-34(18-21-38,23-13-15-26(36)16-14-23)46-32-29(41)27(39)28(40)30(45-32)31(42)43/h3-16,27-30,32,39-41H,17-22H2,1-2H3,(H,42,43)

> <InChIKey>
JQJDUSAKOKOUIV-UHFFFAOYSA-N

> <SMILES>
ClC1=CC=C(C2(OC3OC(C(O)=O)C(C(C3O)O)O)CCN(CCC(C4=CC=CC=C4)(C5=CC=CC=C5)C(=O)N(C)C)CC2)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H41ClN2O8

> <Major_Isotope_Mass>
652.255143952

> <ALogP>
2.3521000000000067

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01190

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Loperamide

> <Precursor_SMILES>
CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

> <Precursor_InChIKey>
RDOIQAHITMMDAJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
476.2230

$$$$
BTM01191
  CDK     01272321382D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -1.5330    3.1583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    4.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    5.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    7.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    8.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    8.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   10.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    6.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    4.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    2.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    7.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    5.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    6.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7232    5.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    8.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446    8.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   10.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7701   10.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201    9.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2635    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785    5.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    4.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    7.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    1.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    3.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -0.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 20 24  1  0  0  0  0 
 19 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 18 28  1  0  0  0  0 
 17 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 12  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-41-28-23(38)21(36)22(37)24(42-28)27(39)40)35(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-34-32-26/h4-7,9-12,21-24,28,36-38H,2-3,8,13-14H2,1H3,(H,39,40)(H,31,32,33,34)

> <InChIKey>
CIANECYYZOBTKQ-UHFFFAOYSA-N

> <SMILES>
ClC=1N=C(CCCC)N(C1COC2OC(C(O)=O)C(C(C2O)O)O)CC3=CC=C(C4=C(C5=NN=NN5)C=CC=C4)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H31ClN6O7

> <Major_Isotope_Mass>
598.1942750119999

> <ALogP>
1.2002000000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01191

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Losartan

> <Precursor_SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1

> <Precursor_InChI>
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

> <Precursor_InChIKey>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
422.1621

$$$$
BTM01192
  CDK     01272321382D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -6.3463   -3.0642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9259    2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4186    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0376    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5304    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    2.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    4.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    4.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    3.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558    5.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719    5.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    1.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1834    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018    0.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275   -0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 20 24  1  0  0  0  0 
 19 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 18 28  1  0  0  0  0 
 17 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 37 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
 35 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-32-33-35(26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)

> <InChIKey>
OVOPSQNVVWGEQG-UHFFFAOYSA-N

> <SMILES>
ClC=1N=C(CCCC)N(C1CO)CC2=CC=C(C3=C(C4=NN=NN4C5C(C(O)C(C(O5)C(O)=O)O)O)C=CC=C3)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H31ClN6O7

> <Major_Isotope_Mass>
598.1942750119999

> <ALogP>
0.9976000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01192

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Losartan

> <Precursor_SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1

> <Precursor_InChI>
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

> <Precursor_InChIKey>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
422.1621

$$$$
BTM01193
  CDK     01272321382D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.5376   -0.7899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    1.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6117    3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    3.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    3.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    5.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    5.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    7.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    8.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    8.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   10.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641    6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020    4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    4.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    6.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.7494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    0.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -1.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 20 24  1  0  0  0  0 
 19 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 18 28  1  0  0  0  0 
 17 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 12  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H23ClN6O4S/c1-2-3-8-20-24-21(23)19(14-33-34(30,31)32)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31,32)(H,25,26,27,28)

> <InChIKey>
OBTYZIQHQWQMEG-UHFFFAOYSA-N

> <SMILES>
ClC=1N=C(CCCC)N(C1COS(O)(=O)=O)CC2=CC=C(C3=C(C4=NN=NN4)C=CC=C3)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H23ClN6O4S

> <Major_Isotope_Mass>
502.119001896

> <ALogP>
2.7960999999999983

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01193

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Losartan

> <Precursor_SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1

> <Precursor_InChI>
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

> <Precursor_InChIKey>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
422.1621

$$$$
BTM01194
  CDK     01272321382D

 24 26  0  0  1  0  0  0  0  0999 V2000
    2.5990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    9.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    8.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    7.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    6.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    5.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    8.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    8.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    9.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H27NO7/c18-11-12(19)14(15(21)22)24-16(13(11)20)23-8-9-4-3-7-17-6-2-1-5-10(9)17/h9-14,16,18-20H,1-8H2,(H,21,22)/t9-,10+,11?,12?,13?,14?,16?/m0/s1

> <InChIKey>
BLTHVKVMRLRBIO-LWRYXIMMSA-N

> <SMILES>
O(C[C@H]1[C@@H]2N(CCC1)CCCC2)C3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H27NO7

> <Major_Isotope_Mass>
345.178752204

> <ALogP>
-3.3098999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01194

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lupinine

> <Precursor_SMILES>
OC[C@@H]1CCCN2CCCC[C@H]12

> <Precursor_InChI>
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

> <Precursor_InChIKey>
HDVAWXXJVMJBAR-VHSXEESVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.1466

$$$$
BTM01195
  CDK     01272321382D

 16 17  0  0  1  0  0  0  0  0999 V2000
    2.5990    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    5.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    4.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H19NO4S/c12-16(13,14)15-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10H,1-8H2,(H,12,13,14)/t9-,10+/m0/s1

> <InChIKey>
CNAMMIWTQITTHV-VHSXEESVSA-N

> <SMILES>
O(C[C@H]1[C@@H]2N(CCC1)CCCC2)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H19NO4S

> <Major_Isotope_Mass>
249.103479088

> <ALogP>
-1.7140000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01195

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Lupinine

> <Precursor_SMILES>
OC[C@@H]1CCCN2CCCC[C@H]12

> <Precursor_InChI>
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

> <Precursor_InChIKey>
HDVAWXXJVMJBAR-VHSXEESVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
169.1466

$$$$
BTM01196
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314    9.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    8.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    7.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    8.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    8.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   10.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   11.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   10.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   11.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  6  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 17  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO11/c1-9(2)21(30,20(29)31-8-11-4-6-22-7-5-12(23)13(11)22)10(3)32-19-16(26)14(24)15(25)17(33-19)18(27)28/h4,9-10,12-17,19,23-26,30H,5-8H2,1-3H3,(H,27,28)/t10-,12+,13+,14?,15?,16?,17?,19?,21-/m0/s1

> <InChIKey>
CBUKECHGIKEGCU-FQYYPPBWSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)[C@@](O)([C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO11

> <Major_Isotope_Mass>
475.20536087600004

> <ALogP>
-2.8964000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01196

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycopsamine

> <Precursor_SMILES>
CC(C)C(O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-ZGFBFQLVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01197
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
    1.9512    3.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    7.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    7.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    9.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    8.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9267    9.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4967    9.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   10.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   10.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    2.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6757    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828    0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2170    4.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    2.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  6  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  6  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 15  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO11/c1-9(2)21(10(3)23,33-19-16(27)14(25)15(26)17(32-19)18(28)29)20(30)31-8-11-4-6-22-7-5-12(24)13(11)22/h4,9-10,12-17,19,23-27H,5-8H2,1-3H3,(H,28,29)/t10-,12+,13+,14?,15?,16?,17?,19?,21-/m0/s1

> <InChIKey>
INGYRWQFADPYQB-FQYYPPBWSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)[C@@](OC3OC(C(O)=O)C(C(C3O)O)O)([C@@H](O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO11

> <Major_Isotope_Mass>
475.20536087600004

> <ALogP>
-2.8964000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01197

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycopsamine

> <Precursor_SMILES>
CC(C)C(O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-ZGFBFQLVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01198
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085    5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    6.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3732    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO11/c1-9(2)21(30,10(3)23)20(29)31-8-11-4-6-22-7-5-12(13(11)22)32-19-16(26)14(24)15(25)17(33-19)18(27)28/h4,9-10,12-17,19,23-26,30H,5-8H2,1-3H3,(H,27,28)/t10-,12+,13+,14?,15?,16?,17?,19?,21-/m0/s1

> <InChIKey>
NOWONDUJNNRFFG-FQYYPPBWSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)CC2)[C@@](O)([C@@H](O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO11

> <Major_Isotope_Mass>
475.205360876

> <ALogP>
-2.8964000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01198

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycopsamine

> <Precursor_SMILES>
CC(C)C(O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-ZGFBFQLVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01199
  CDK     01272321382D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    7.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    9.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    7.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  6  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25NO8S/c1-9(2)15(19,10(3)24-25(20,21)22)14(18)23-8-11-4-6-16-7-5-12(17)13(11)16/h4,9-10,12-13,17,19H,5-8H2,1-3H3,(H,20,21,22)/t10-,12+,13+,15-/m0/s1

> <InChIKey>
MTMRWDUEYMMNNG-ZGFBFQLVSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)[C@@](O)([C@@H](OS(O)(=O)=O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25NO8S

> <Major_Isotope_Mass>
379.13008776000004

> <ALogP>
-1.3004999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01199

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycopsamine

> <Precursor_SMILES>
CC(C)C(O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-ZGFBFQLVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01200
  CDK     01272321382D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.6969    5.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4100    0.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9294    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2956    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    5.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5685    6.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.2909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  2  1  1  0  0  0 
 14 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  1  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25NO8S/c1-9(2)15(19,10(3)17)14(18)23-8-11-4-6-16-7-5-12(13(11)16)24-25(20,21)22/h4,9-10,12-13,17,19H,5-8H2,1-3H3,(H,20,21,22)/t10-,12+,13+,15-/m0/s1

> <InChIKey>
BVCHBHLACNXRMB-ZGFBFQLVSA-N

> <SMILES>
O=C(OCC1=CCN2[C@H]1[C@H](OS(O)(=O)=O)CC2)[C@@](O)([C@@H](O)C)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25NO8S

> <Major_Isotope_Mass>
379.13008776

> <ALogP>
-1.3004999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01200

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycopsamine

> <Precursor_SMILES>
CC(C)C(O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <Precursor_InChI>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

> <Precursor_InChIKey>
SFVVQRJOGUKCEG-ZGFBFQLVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
299.1732

$$$$
BTM01201
  CDK     01272321382D

 33 38  0  0  1  0  0  0  0  0999 V2000
   -4.3700    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900    0.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3884    3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2225    4.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    5.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363    4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    4.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    5.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    6.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    7.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    7.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    9.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    6.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135    7.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  7  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  5 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 10 19  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 18  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H25NO10/c24-16-13(32-22-19(27)17(25)18(26)20(33-22)21(28)29)3-8-1-2-23-6-9-4-11-12(31-7-30-11)5-10(9)14(16)15(8)23/h3-5,13-20,22,24-27H,1-2,6-7H2,(H,28,29)/t13-,14-,15+,16+,17?,18?,19?,20?,22?/m0/s1

> <InChIKey>
HLOINWMNDPJVFH-AWZZMQTLSA-N

> <SMILES>
O1C2=C(C=C3CN4CCC=5[C@@H]4[C@H](C3=C2)[C@H](O)[C@@H](OC6OC(C(O)=O)C(C(C6O)O)O)C5)OC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H25NO10

> <Major_Isotope_Mass>
463.14784599999996

> <ALogP>
-1.0444999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01201

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycorine

> <Precursor_SMILES>
O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

> <Precursor_InChIKey>
XGVJWXAYKUHDOO-DANNLKNASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
287.1157

$$$$
BTM01202
  CDK     01272321382D

 33 38  0  0  1  0  0  0  0  0999 V2000
   -4.3700    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900    0.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3884    3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2225    4.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    9.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    7.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    6.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    5.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    4.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    7.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    7.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    9.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  7  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  5 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 10 19  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 16  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H25NO10/c24-11-3-8-1-2-23-6-9-4-12-13(31-7-30-12)5-10(9)14(15(8)23)19(11)32-22-18(27)16(25)17(26)20(33-22)21(28)29/h3-5,11,14-20,22,24-27H,1-2,6-7H2,(H,28,29)/t11-,14-,15+,16?,17?,18?,19+,20?,22?/m0/s1

> <InChIKey>
MJPZIFURJRCWJC-GOQNFTNQSA-N

> <SMILES>
O1C2=C(C=C3CN4CCC=5[C@@H]4[C@H](C3=C2)[C@H](OC6OC(C(O)=O)C(C(C6O)O)O)[C@@H](O)C5)OC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H25NO10

> <Major_Isotope_Mass>
463.147846

> <ALogP>
-1.0444999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01202

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycorine

> <Precursor_SMILES>
O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

> <Precursor_InChIKey>
XGVJWXAYKUHDOO-DANNLKNASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
287.1157

$$$$
BTM01203
  CDK     01272321382D

 25 29  0  0  1  0  0  0  0  0999 V2000
   -4.3700    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900    0.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3884    3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2225    4.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    6.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    5.3313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    3.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    5.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  7  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  5 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 10 19  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO7S/c18-16-13(24-25(19,20)21)3-8-1-2-17-6-9-4-11-12(23-7-22-11)5-10(9)14(16)15(8)17/h3-5,13-16,18H,1-2,6-7H2,(H,19,20,21)/t13-,14-,15+,16+/m0/s1

> <InChIKey>
PNBFRUSTJABPQD-CAOSSQGBSA-N

> <SMILES>
O1C2=C(C=C3CN4CCC=5[C@@H]4[C@H](C3=C2)[C@H](O)[C@@H](OS(O)(=O)=O)C5)OC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO7S

> <Major_Isotope_Mass>
367.072572884

> <ALogP>
0.5513999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01203

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycorine

> <Precursor_SMILES>
O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

> <Precursor_InChIKey>
XGVJWXAYKUHDOO-DANNLKNASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
287.1157

$$$$
BTM01204
  CDK     01272321382D

 25 29  0  0  1  0  0  0  0  0999 V2000
   -4.3700    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8900    0.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3884    3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2225    4.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    5.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    4.7341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    6.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  7  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  5 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  0  0  0  0 
 10 19  2  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H17NO7S/c18-11-3-8-1-2-17-6-9-4-12-13(23-7-22-12)5-10(9)14(15(8)17)16(11)24-25(19,20)21/h3-5,11,14-16,18H,1-2,6-7H2,(H,19,20,21)/t11-,14-,15+,16+/m0/s1

> <InChIKey>
KAZZSOCLDIRPMN-DANNLKNASA-N

> <SMILES>
O1C2=C(C=C3CN4CCC=5[C@@H]4[C@H](C3=C2)[C@H](OS(O)(=O)=O)[C@@H](O)C5)OC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H17NO7S

> <Major_Isotope_Mass>
367.072572884

> <ALogP>
0.5513999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01204

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Lycorine

> <Precursor_SMILES>
O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O

> <Precursor_InChI>
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

> <Precursor_InChIKey>
XGVJWXAYKUHDOO-DANNLKNASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
287.1157

$$$$
BTM01205
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.8989    1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    2.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1272    1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5366    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1086   -3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7 15  2  0  0  0  0 
  8 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 17  1  0  0  0  0 
 18 13  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H15NO11S/c18-11-12(19)14(15(21)22)28-16(13(11)20)27-9-4-1-6-5-7(29(24,25)26)2-3-8(6)10(9)17-23/h1-5,11-14,16,18-20H,(H,21,22)(H,24,25,26)

> <InChIKey>
YIZDUPYRINKBBA-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H15NO11S

> <Major_Isotope_Mass>
429.03658129999997

> <ALogP>
0.5143999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01205

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
MLS002608562

> <Precursor_SMILES>
OC1=C(N=O)C2=C(C=C1)C=C(C=C2)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)

> <Precursor_InChIKey>
ZDPZWHLPCUZHPA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
253.0044

$$$$
BTM01206
  CDK     01272321382D

 38 41  0  0  1  0  0  0  0  0999 V2000
    2.6377   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804    4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    1.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    1.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4813    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8692    4.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7473    5.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2296    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043    6.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8537    3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3464    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9636    2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5786    1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0107    8.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406    6.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 18 26  1  0  0  0  0 
 27 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H30O12/c1-34-18-9-13(3-5-16(18)27)8-15-14(11-36-25(15)33)7-12-4-6-17(19(10-12)35-2)37-26-22(30)20(28)21(29)23(38-26)24(31)32/h3-6,9-10,14-15,20-23,26-30H,7-8,11H2,1-2H3,(H,31,32)/t14-,15+,20?,21?,22?,23?,26?/m0/s1

> <InChIKey>
VUIVYGFJIZGXLA-HOHBYIIPSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H30O12

> <Major_Isotope_Mass>
534.1737264

> <ALogP>
1.6003000000000023

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01206

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Matairesinol

> <Precursor_SMILES>
COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <Precursor_InChI>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

> <Precursor_InChIKey>
MATGKVZWFZHCLI-LSDHHAIUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
358.1416

$$$$
BTM01207
  CDK     01272321382D

 38 41  0  0  1  0  0  0  0  0999 V2000
    2.6377   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804    4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    1.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    1.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    0.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328   -1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786   -3.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878   -3.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8251   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4395   -2.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7029   -0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 18 26  1  0  0  0  0 
 27 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H30O12/c1-34-18-9-12(3-5-16(18)27)7-14-11-36-25(33)15(14)8-13-4-6-17(19(10-13)35-2)37-26-22(30)20(28)21(29)23(38-26)24(31)32/h3-6,9-10,14-15,20-23,26-30H,7-8,11H2,1-2H3,(H,31,32)/t14-,15+,20?,21?,22?,23?,26?/m0/s1

> <InChIKey>
QOBDCAGOHWHMCY-HOHBYIIPSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(OC)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)CC4=CC(OC)=C(O)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H30O12

> <Major_Isotope_Mass>
534.1737264

> <ALogP>
1.6003000000000023

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01207

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Matairesinol

> <Precursor_SMILES>
COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <Precursor_InChI>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

> <Precursor_InChIKey>
MATGKVZWFZHCLI-LSDHHAIUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
358.1416

$$$$
BTM01208
  CDK     01272321382D

 30 32  0  0  1  0  0  0  0  0999 V2000
    2.6377   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7500    1.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804    4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    1.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    1.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9730    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4813    2.8265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334    3.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8954    4.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 18 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 24  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H22O9S/c1-26-18-9-13(3-5-16(18)21)8-15-14(11-28-20(15)22)7-12-4-6-17(19(10-12)27-2)29-30(23,24)25/h3-6,9-10,14-15,21H,7-8,11H2,1-2H3,(H,23,24,25)/t14-,15+/m0/s1

> <InChIKey>
LHATVSKXPKLVNJ-LSDHHAIUSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(OS(O)(=O)=O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H22O9S

> <Major_Isotope_Mass>
438.09845328399996

> <ALogP>
3.009700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01208

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Matairesinol

> <Precursor_SMILES>
COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <Precursor_InChI>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

> <Precursor_InChIKey>
MATGKVZWFZHCLI-LSDHHAIUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
358.1416

$$$$
BTM01209
  CDK     01272321382D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.2638    3.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6239    2.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7417    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981   -1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087    3.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004    4.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    0.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    0.2489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5214   -1.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 18 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H22O9S/c1-26-18-9-12(3-5-16(18)21)7-14-11-28-20(22)15(14)8-13-4-6-17(19(10-13)27-2)29-30(23,24)25/h3-6,9-10,14-15,21H,7-8,11H2,1-2H3,(H,23,24,25)/t14-,15+/m0/s1

> <InChIKey>
CQXYXXNFKFFPDK-LSDHHAIUSA-N

> <SMILES>
O=C1OC[C@@H]([C@H]1CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)CC3=CC(OC)=C(O)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H22O9S

> <Major_Isotope_Mass>
438.098453284

> <ALogP>
3.009700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01209

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Matairesinol

> <Precursor_SMILES>
COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <Precursor_InChI>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

> <Precursor_InChIKey>
MATGKVZWFZHCLI-LSDHHAIUSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
358.1416

$$$$
BTM01210
  CDK     01272321382D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0508   -3.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -3.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -2.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -3.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209   -0.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    0.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -5.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -5.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -5.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H14N6O6/c10-7-13-8(11)15-9(14-7)12-5-3(18)1(16)2(17)4(21-5)6(19)20/h1-5,16-18H,(H,19,20)(H5,10,11,12,13,14,15)

> <InChIKey>
HKPJGEPFNNIIIZ-UHFFFAOYSA-N

> <SMILES>
N1=C(N=C(N)N=C1N)NC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H14N6O6

> <Major_Isotope_Mass>
302.097482168

> <ALogP>
-2.6044000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01210

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Melamine

> <Precursor_SMILES>
NC1=NC(N)=NC(N)=N1

> <Precursor_InChI>
InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

> <Precursor_InChIKey>
JDSHMPZPIAZGSV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
126.0653

$$$$
BTM01211
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2206    1.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)

> <InChIKey>
CLJGMBYGTHRUNF-UHFFFAOYSA-N

> <SMILES>
O(C1C(C(C)C)CCC(C1)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28O7

> <Major_Isotope_Mass>
332.183503236

> <ALogP>
-0.9883999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01211

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Menthol

> <Precursor_SMILES>
CC(C)C1CCC(C)CC1O

> <Precursor_InChI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

> <Precursor_InChIKey>
NOOLISFMXDJSKH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1514

$$$$
BTM01212
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3077    0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -3.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    3.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    1.6711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    0.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H20O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)

> <InChIKey>
YGXQDFHBCKKFGL-UHFFFAOYSA-N

> <SMILES>
O(C1C(C(C)C)CCC(C1)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H20O4S

> <Major_Isotope_Mass>
236.10823011999997

> <ALogP>
0.6074999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01212

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Menthol

> <Precursor_SMILES>
CC(C)C1CCC(C)CC1O

> <Precursor_InChI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

> <Precursor_InChIKey>
NOOLISFMXDJSKH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
156.1514

$$$$
BTM01213
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.1640   -1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -3.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -5.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H17NO8/c1-22-14(21)6-4-2-3-5-7(6)15-12-10(18)8(16)9(17)11(23-12)13(19)20/h2-5,8-12,15-18H,1H3,(H,19,20)

> <InChIKey>
QTOZPTJCLNUHJG-UHFFFAOYSA-N

> <SMILES>
O=C(OC)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H17NO8

> <Major_Isotope_Mass>
327.095416504

> <ALogP>
-0.4223999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01213

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methyl 2-aminobenzoate

> <Precursor_SMILES>
COC(=O)C1=C(N)C=CC=C1

> <Precursor_InChI>
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

> <Precursor_InChIKey>
VAMXMNNIEUEQDV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
151.0633

$$$$
BTM01214
  CDK     01272321382D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)

> <InChIKey>
QTQDDTSVRVWHMO-UHFFFAOYSA-N

> <SMILES>
CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19N3O6S

> <Major_Isotope_Mass>
321.099456328

> <ALogP>
-2.5637999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01214

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Methyl bromide

> <Precursor_SMILES>
CBr

> <Precursor_InChI>
InChI=1S/CH3Br/c1-2/h1H3

> <Precursor_InChIKey>
GZUXJHMPEANEGY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
93.94181

$$$$
BTM01215
  CDK     01272321382D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25N3O8S/c1-8(15(25)26-2)6-27-7-10(13(22)17-5-12(20)21)18-11(19)4-3-9(16)14(23)24/h8-10H,3-7,16H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
YFYLTUTYOSNIJX-UHFFFAOYSA-N

> <SMILES>
O=C(OC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25N3O8S

> <Major_Isotope_Mass>
407.13623576

> <ALogP>
-2.3485000000000005

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01215

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Methyl methacrylate

> <Precursor_SMILES>
COC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

> <Precursor_InChIKey>
VVQNEPGJFQJSBK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
100.0524

$$$$
BTM01216
  CDK     01272321382D

 43 42  0  0  0  0  0  0  0  0999 V2000
    6.4952    6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    7.4095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    5.7395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    5.1595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    3.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.8405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    2.5105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    2.9095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714    1.2395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -1.9895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -3.6595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 16 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20F11N3O10S/c1-40-12(39)14(19,20)13(41-16(23,24)15(21,22)17(25,26)42-18(27,28)29)43-5-7(10(36)31-4-9(34)35)32-8(33)3-2-6(30)11(37)38/h6-7,13H,2-5,30H2,1H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

> <InChIKey>
UNOQIFOMUZFTDX-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(C(F)(F)C(=O)OC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20F11N3O10S

> <Major_Isotope_Mass>
679.06937526

> <ALogP>
2.3812999999999978

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01216

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Methyl perfluoro-3-(3-methoxypropoxy)-3H-propanoate

> <Precursor_SMILES>
COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

> <Precursor_InChI>
InChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3/t2-/m1/s1

> <Precursor_InChIKey>
VOKIUIIBMBYXNU-UWTATZPHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
391.9917

$$$$
BTM01217
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.3157    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12  7  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c1-21-13(20)6-4-2-3-5-7(6)22-14-10(17)8(15)9(16)11(23-14)12(18)19/h2-5,8-11,14-17H,1H3,(H,18,19)

> <InChIKey>
HRVPLLRMYVVOIF-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.24749999999999936

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01217

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methyl salicylate

> <Precursor_SMILES>
COC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <Precursor_InChIKey>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM01218
  CDK     01272321382D

  8  7  0  0  0  0  0  0  0  0999 V2000
    5.1962   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  3  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  3  0  0  0  0 
  5  8  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C4H5N2S2/c1-8(3-6)4-7-2-5/h4H2,1H3/q+1

> <InChIKey>
PSKOACGXLDFWMU-UHFFFAOYSA-N

> <SMILES>
S(C#N)C[S+](C#N)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H5N2S2

> <Major_Isotope_Mass>
144.98941516

> <ALogP>
0.9681999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01218

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylene bis(thiocyanate)

> <Precursor_SMILES>
N#CSCSC#N

> <Precursor_InChI>
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2

> <Precursor_InChIKey>
JWZXKXIUSSIAMR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
129.9659

$$$$
BTM01219
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.8826    2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    4.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    3.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    4.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    6.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    6.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    6.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    3.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    6.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    4.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    6.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    1.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16O9/c1-21-13(20)6-2-4-7(5-3-6)22-14-10(17)8(15)9(16)11(23-14)12(18)19/h2-5,8-11,14-17H,1H3,(H,18,19)

> <InChIKey>
WICURODMIGPLFS-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16O9

> <Major_Isotope_Mass>
328.079432092

> <ALogP>
-0.24749999999999936

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01219

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylparaben

> <Precursor_SMILES>
COC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

> <Precursor_InChIKey>
LXCFILQKKLGQFO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM01220
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.8667    2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -2.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.2642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

> <InChIKey>
IBEAHXYYSZWGED-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H8O6S

> <Major_Isotope_Mass>
232.00415897599999

> <ALogP>
1.1619000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01220

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Methylparaben

> <Precursor_SMILES>
COC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

> <Precursor_InChIKey>
LXCFILQKKLGQFO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0473

$$$$
BTM01221
  CDK     01272321382D

 38 38  0  0  1  0  0  0  0  0999 V2000
    4.6170   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -1.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -2.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7195   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -4.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -5.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -0.4208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131   -1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1123   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1125    1.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4112   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0091   -2.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3085   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6074   -1.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    1.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139    3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133    5.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4119    3.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  1  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H38N4O8S/c1-5-17-8-6-7-15(2)23(17)29(16(3)12-37-4)21(31)14-38-13-19(24(34)27-11-22(32)33)28-20(30)10-9-18(26)25(35)36/h6-8,16,18-19H,5,9-14,26H2,1-4H3,(H,27,34)(H,28,30)(H,32,33)(H,35,36)/t16-,18?,19?/m0/s1

> <InChIKey>
YXSCHBVBZOHSQJ-IVMQYODDSA-N

> <SMILES>
C(C(=O)N(C1=C(C=CC=C1C)CC)[C@H](COC)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H38N4O8S

> <Major_Isotope_Mass>
554.241035176

> <ALogP>
-1.098399999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01221

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Metolachlor

> <Precursor_SMILES>
CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1

> <Precursor_InChI>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1

> <Precursor_InChIKey>
WVQBLGZPHOPPFO-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.1339

$$$$
BTM01222
  CDK     01272321382D

 31 32  0  0  1  0  0  0  0  0999 V2000
    1.8968    4.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684    7.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9797    6.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    5.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    4.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    5.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    4.2797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0029    5.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    2.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   11.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    9.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    8.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    8.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    7.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    6.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    7.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    6.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    8.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    9.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    9.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   11.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 14  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H33NO9/c1-12(2)22-10-15(11-29-14-6-4-13(5-7-14)8-9-28-3)30-21-18(25)16(23)17(24)19(31-21)20(26)27/h4-7,12,15-19,21-25H,8-11H2,1-3H3,(H,26,27)/t15-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
UYWZDNMMEDDTFW-SILNRBPBSA-N

> <SMILES>
O(C1=CC=C(CCOC)C=C1)C[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CNC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H33NO9

> <Major_Isotope_Mass>
443.215531636

> <ALogP>
-0.6020999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01222

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Metoprolol

> <Precursor_SMILES>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <Precursor_InChI>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1

> <Precursor_InChIKey>
IUBSYMUCCVWXPE-AWEZNQCLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.1834

$$$$
BTM01223
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -2.2607   -0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469   -3.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -0.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8711    0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4567   -0.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7495   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0547   -0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7371   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    2.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    1.2829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776   -0.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H25NO6S/c1-12(2)16-10-15(22-23(17,18)19)11-21-14-6-4-13(5-7-14)8-9-20-3/h4-7,12,15-16H,8-11H2,1-3H3,(H,17,18,19)/t15-/m0/s1

> <InChIKey>
ITOFAXUFWBQOEI-HNNXBMFYSA-N

> <SMILES>
O(C1=CC=C(CCOC)C=C1)C[C@@H](OS(O)(=O)=O)CNC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H25NO6S

> <Major_Isotope_Mass>
347.14025852

> <ALogP>
0.9938000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01223

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Metoprolol

> <Precursor_SMILES>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <Precursor_InChI>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1

> <Precursor_InChIKey>
IUBSYMUCCVWXPE-AWEZNQCLSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
267.1834

$$$$
BTM01224
  CDK     01272321382D

 35 38  0  0  1  0  0  0  0  0999 V2000
    2.7602    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -3.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6785   -1.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5585   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    2.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8985    3.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015    3.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7006    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    5.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   11.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   10.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    9.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    7.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    6.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    6.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    4.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    7.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    6.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    8.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864    9.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  6  0  0  0 
 16 20  1  1  0  0  0 
 16 21  1  6  0  0  0 
 15 22  1  6  0  0  0 
 14 23  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 20  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31NO12/c1-9-18(29)33-11-5-7-23-6-4-10(12(11)23)8-32-20(30)21(2,31)22(9,3)35-19-15(26)13(24)14(25)16(34-19)17(27)28/h4,9,11-16,19,24-26,31H,5-8H2,1-3H3,(H,27,28)/t9-,11+,12+,13?,14?,15?,16?,19?,21-,22+/m0/s1

> <InChIKey>
PFNUXFHAKMPQHC-CVRMSPSOSA-N

> <SMILES>
O=C1OCC2=CCN3[C@H]2[C@@H](CC3)OC([C@@H]([C@]([C@]1(O)C)(OC4OC(C(O)=O)C(C(C4O)O)O)C)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31NO12

> <Major_Isotope_Mass>
501.18462543199996

> <ALogP>
-2.2121000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01224

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Monocrotaline

> <Precursor_SMILES>
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23

> <Precursor_InChI>
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

> <Precursor_InChIKey>
QVCMHGGNRFRMAD-XFGHUUIASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
325.1525

$$$$
BTM01225
  CDK     01272321382D

 35 38  0  0  1  0  0  0  0  0999 V2000
    3.0087    3.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300   -1.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    2.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6500    4.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6500    4.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9490    4.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    4.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    3.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   10.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    9.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    8.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    7.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    6.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    8.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    9.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    9.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   10.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  8 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16 15  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17  2  1  0  0  0  0 
 17 18  1  1  0  0  0 
 17 19  1  6  0  0  0 
 16 20  1  1  0  0  0 
 16 21  1  0  0  0  0 
 15 22  1  6  0  0  0 
 14 23  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 18  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31NO12/c1-9-18(29)33-11-5-7-23-6-4-10(12(11)23)8-32-20(30)22(3,21(9,2)31)35-19-15(26)13(24)14(25)16(34-19)17(27)28/h4,9,11-16,19,24-26,31H,5-8H2,1-3H3,(H,27,28)/t9-,11+,12+,13?,14?,15?,16?,19?,21+,22-/m0/s1

> <InChIKey>
ADMOZLPGQJOKAN-AYOQTBEFSA-N

> <SMILES>
O=C1OCC2=CCN3[C@H]2[C@@H](CC3)OC([C@@H]([C@]([C@]1(OC4OC(C(O)=O)C(C(C4O)O)O)C)(O)C)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31NO12

> <Major_Isotope_Mass>
501.184625432

> <ALogP>
-2.2121000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01225

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Monocrotaline

> <Precursor_SMILES>
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23

> <Precursor_InChI>
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

> <Precursor_InChIKey>
QVCMHGGNRFRMAD-XFGHUUIASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
325.1525

$$$$
BTM01226
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0147    2.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    2.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    1.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    4.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    4.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057    2.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H16O10/c1-23-13(21)6-4-2-3-5-7(6)14(22)25-15-10(18)8(16)9(17)11(24-15)12(19)20/h2-5,8-11,15-18H,1H3,(H,19,20)

> <InChIKey>
HIJXKMHXOVKBEK-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H16O10

> <Major_Isotope_Mass>
356.07434671199997

> <ALogP>
-0.49379999999999924

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01226

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Monomethyl phthalate

> <Precursor_SMILES>
COC(=O)C1=C(C=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

> <Precursor_InChIKey>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM01227
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.9653    3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    2.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H11NO5/c1-17-11(16)8-5-3-2-4-7(8)10(15)12-6-9(13)14/h2-5H,6H2,1H3,(H,12,15)(H,13,14)

> <InChIKey>
KDIXLHDROHZOBY-UHFFFAOYSA-N

> <SMILES>
O=C(OC)C1=C(C(=O)NCC(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H11NO5

> <Major_Isotope_Mass>
237.063722452

> <ALogP>
0.47180000000000066

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01227

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Monomethyl phthalate

> <Precursor_SMILES>
COC(=O)C1=C(C=CC=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

> <Precursor_InChIKey>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0422

$$$$
BTM01228
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.8309   11.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    9.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445    7.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    5.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   10.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    9.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   10.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   10.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    9.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    9.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425    4.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    9.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251   11.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9424    9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   10.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2312    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H41NO9/c1-2-3-4-5-6-7-8-9-10-11-16(25)23(12-14-24)13-15-31-22-19(28)17(26)18(27)20(32-22)21(29)30/h17-20,22,24,26-28H,2-15H2,1H3,(H,29,30)

> <InChIKey>
BDQGXENMVRMVAR-UHFFFAOYSA-N

> <SMILES>
O=C(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H41NO9

> <Major_Isotope_Mass>
463.27813189200003

> <ALogP>
-5.659600000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01228

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Bis(2-hydroxyethyl)dodecanamide

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)N(CCO)CCO

> <Precursor_InChI>
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3

> <Precursor_InChIKey>
AOMUHOFOVNGZAN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
287.2460

$$$$
BTM01229
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8204    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H33NO6S/c1-2-3-4-5-6-7-8-9-10-11-16(19)17(12-14-18)13-15-23-24(20,21)22/h18H,2-15H2,1H3,(H,20,21,22)

> <InChIKey>
XTUDESPLSRTKAW-UHFFFAOYSA-N

> <SMILES>
O=C(N(CCO)CCOS(O)(=O)=O)CCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H33NO6S

> <Major_Isotope_Mass>
367.20285877599997

> <ALogP>
-4.063700000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01229

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Bis(2-hydroxyethyl)dodecanamide

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)N(CCO)CCO

> <Precursor_InChI>
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3

> <Precursor_InChIKey>
AOMUHOFOVNGZAN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
287.2460

$$$$
BTM01230
  CDK     01272321382D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -2.5774    1.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0212   -1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -4.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    4.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    4.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    6.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -2.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -4.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -4.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -6.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -3.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -4.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24  5  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C15H21NO14/c17-6(18)2-1-5(14(26)27)16(3-7(19)20,4-8(21)22)13-11(25)9(23)10(24)12(30-13)15(28)29/h5,9-13,23-25H,1-4H2,(H4-,17,18,19,20,21,22,26,27,28,29)/p+1/t5-,9?,10?,11?,12?,13?/m0/s1

> <InChIKey>
NXFVXPMXNYGFRC-QNOXXJEOSA-O

> <SMILES>
O=C(O)[C@@H]([N+](CC(=O)O)(CC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O)CCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H22NO14

> <Major_Isotope_Mass>
440.104029384

> <ALogP>
-5.1678999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01230

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Bis(carboxymethyl)glutamic acid

> <Precursor_SMILES>
OC(=O)CCC(N(CC(O)=O)CC(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t5-/m0/s1

> <Precursor_InChIKey>
VCVKIIDXVWEWSZ-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.0641

$$$$
BTM01231
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.9720    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    5.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    2.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO7/c1-3-13(4-2)5-6-19-12-9(16)7(14)8(15)10(20-12)11(17)18/h7-10,12,14-16H,3-6H2,1-2H3,(H,17,18)

> <InChIKey>
XUNNKENTYIHECB-UHFFFAOYSA-N

> <SMILES>
O(CCN(CC)CC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO7

> <Major_Isotope_Mass>
293.147452076

> <ALogP>
-1.3631999999999982

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01231

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Diethylethanolamine

> <Precursor_SMILES>
CCN(CC)CCO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

> <Precursor_InChIKey>
BFSVOASYOCHEOV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM01232
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.8974   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C12H23NO7/c1-3-13(4-2,5-6-14)11-9(17)7(15)8(16)10(20-11)12(18)19/h7-11,14-17H,3-6H2,1-2H3/p+1

> <InChIKey>
HVKHDZZDGFQIKU-UHFFFAOYSA-O

> <SMILES>
OCC[N+](CC)(CC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24NO7

> <Major_Isotope_Mass>
294.155277108

> <ALogP>
-3.1264999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01232

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Diethylethanolamine

> <Precursor_SMILES>
CCN(CC)CCO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

> <Precursor_InChIKey>
BFSVOASYOCHEOV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM01233
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H15NO4S/c1-3-7(4-2)5-6-11-12(8,9)10/h3-6H2,1-2H3,(H,8,9,10)

> <InChIKey>
LZJCTYGWKPKEGL-UHFFFAOYSA-N

> <SMILES>
O(CCN(CC)CC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H15NO4S

> <Major_Isotope_Mass>
197.07217895999997

> <ALogP>
0.23269999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01233

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Diethylethanolamine

> <Precursor_SMILES>
CCN(CC)CCO

> <Precursor_InChI>
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

> <Precursor_InChIKey>
BFSVOASYOCHEOV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
117.1153

$$$$
BTM01234
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
   10.0322   10.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    9.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    9.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   10.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   10.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    9.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    9.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756    8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    8.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    9.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2312    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9424    9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   10.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251   11.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425    4.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  CHG  1   2   1
M  END
> <InChI>
InChI=1S/C22H43NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(2,3)30-22-19(26)17(24)18(25)20(29-22)21(27)28/h17-20,22,24-26H,4-16H2,1-3H3/p+1

> <InChIKey>
OKDVOEQIYZTXAF-UHFFFAOYSA-O

> <SMILES>
O([N+](CCCCCCCCCCCCCC)(C)C)C1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H44NO7

> <Major_Isotope_Mass>
434.311777748

> <ALogP>
-6.737400000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01234

> <Reaction>
O-Glucuronidation of N-oxide

> <Reaction_ID>
BTMR0184

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Dimethyl-1-tetradecanamine N-oxide

> <Precursor_SMILES>
CCCCCCCCCCCCCC[N+](C)(C)[O-]

> <Precursor_InChI>
InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3

> <Precursor_InChIKey>
ONHFWHCMZAJCFB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
257.2718

$$$$
BTM01235
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.0875    9.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    8.3778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    9.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    8.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    9.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    9.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    8.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    8.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    9.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    8.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008    9.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7973    8.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    7.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    7.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3892    8.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996    6.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6992    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9895    6.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2865    6.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9977    8.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2992    9.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795    9.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   10.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989    4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9978    3.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    3.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  CHG  1   2   1
M  END
> <InChI>
InChI=1S/C20H39NO7/c1-4-5-6-7-8-9-10-11-12-13-14-21(2,3)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h15-18,20,22-24H,4-14H2,1-3H3/p+1

> <InChIKey>
OLJFDGRAWNQWKU-UHFFFAOYSA-O

> <SMILES>
O([N+](CCCCCCCCCCCC)(C)C)C1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H40NO7

> <Major_Isotope_Mass>
406.28047762

> <ALogP>
-6.161400000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01235

> <Reaction>
O-Glucuronidation of N-oxide

> <Reaction_ID>
BTMR0184

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N,N-Dimethyldodecylamine-N-oxide

> <Precursor_SMILES>
CCCCCCCCCCCC[N+](C)(C)[O-]

> <Precursor_InChI>
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3

> <Precursor_InChIKey>
SYELZBGXAIXKHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
229.2405

$$$$
BTM01236
  CDK     01272321382D

 47 47  0  0  0  0  0  0  0  0999 V2000
    2.6178   10.6563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   11.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   11.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    9.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   10.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    9.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139   10.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    9.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119   10.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136    9.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7187    8.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0100   10.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1553    8.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0836    8.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    9.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   10.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    9.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    8.7404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    8.7471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   10.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   11.7907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   11.7841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    9.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    8.4900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    8.4967    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078   10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   11.7789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   11.7722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    9.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2645    8.7196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    8.7263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6059   10.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6110   12.1175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1140    9.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0840   10.8729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3116    9.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3221    8.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6216    7.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9120    8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2090    7.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9202    9.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2217   10.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6020   10.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6029   12.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6214    6.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9203    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3222    5.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 32 35  1  0  0  0  0 
 36 12  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  2  0  0  0  0 
M  CHG  1   8   1
M  END
> <InChI>
InChI=1S/C21H27F13N2O10S/c1-36(2,8-9(37)45-15-12(40)10(38)11(39)13(46-15)14(41)42)6-3-5-35-47(43,44)7-4-16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h10-13,15,35,38-40H,3-8H2,1-2H3/p+1

> <InChIKey>
APUXDQQSSFULAX-UHFFFAOYSA-O

> <SMILES>
S(=O)(=O)(NCCC[N+](CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(C)C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H28F13N2O10S

> <Major_Isotope_Mass>
747.125707956

> <ALogP>
-1.4047

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01236

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Carboxymethyl)-N,N-dimethyl-N-[3-(1H,1H,2H,2H-perfluoro-1-octanesulfonamido)propan-1-yl]ammonium

> <Precursor_SMILES>
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O

> <Precursor_InChI>
InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3/p+1

> <Precursor_InChIKey>
OKOCIUJVPQKDLL-UHFFFAOYSA-O

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
571.0936

$$$$
BTM01237
  CDK     01272321382D

 47 47  0  0  0  0  0  0  0  0999 V2000
    2.1056   -2.8107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -3.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -4.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -1.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    6.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    7.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554   -4.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -3.5975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -2.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -5.9223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -6.8867    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5852   -5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948   -4.8970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250   -3.9326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749   -7.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1653   -7.6375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352   -8.6019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0749   -7.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4845   -6.6121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8147   -5.6477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247   -8.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745   -9.7230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9739   -7.4601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9736   -9.3885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -2.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459   -1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    1.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -4.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -5.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  1 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 32 35  1  0  0  0  0 
  4 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 38 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 47  2  0  0  0  0 
M  CHG  1   8   1
M  END
> <InChI>
InChI=1S/C21H28F13N2O10S/c1-36(2,8-9(37)38)6-3-5-35(14-12(41)10(39)11(40)13(46-14)15(42)43)47(44,45)7-4-16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h10-14,35,39-41H,3-8H2,1-2H3,(H-,37,38,42,43)/p+1

> <InChIKey>
XMTUVPHFURHVIH-UHFFFAOYSA-O

> <SMILES>
S(=O)(=O)([NH](CCC[N+](CC(=O)O)(C)C)C1OC(C(O)C(O)C1O)C(O)=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H29F13N2O10S

> <Major_Isotope_Mass>
748.133532988

> <ALogP>
-1.5534

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01237

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Carboxymethyl)-N,N-dimethyl-N-[3-(1H,1H,2H,2H-perfluoro-1-octanesulfonamido)propan-1-yl]ammonium

> <Precursor_SMILES>
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O

> <Precursor_InChI>
InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3/p+1

> <Precursor_InChIKey>
OKOCIUJVPQKDLL-UHFFFAOYSA-O

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
571.0936

$$$$
BTM01238
  CDK     01272321382D

 39 38  0  0  0  0  0  0  0  0999 V2000
   13.6956    0.2400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6597    1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314    1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0975    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9946   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2936    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5927   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6285   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5568   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8917    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8559    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9275    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6423   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5706   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3212    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2853    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3570    1.3891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6202   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6560   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5844   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9192    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9192    1.7400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3965    0.5005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4323   -1.1695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 10  1  0  0  0  0 
M  CHG  1   8   1
M  END
> <InChI>
InChI=1S/C17H22F13N3O5S/c1-33(2,9-10(34)31-8-11(35)36)6-3-5-32-39(37,38)7-4-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h32H,3-9H2,1-2H3,(H-,31,34,35,36)/p+1

> <InChIKey>
LJBGFMJXYBLRAS-UHFFFAOYSA-O

> <SMILES>
S(=O)(=O)(NCCC[N+](CC(=O)NCC(O)=O)(C)C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H23F13N3O5S

> <Major_Isotope_Mass>
628.1150836959999

> <ALogP>
-0.4391000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01238

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Carboxymethyl)-N,N-dimethyl-N-[3-(1H,1H,2H,2H-perfluoro-1-octanesulfonamido)propan-1-yl]ammonium

> <Precursor_SMILES>
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)=O

> <Precursor_InChI>
InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3/p+1

> <Precursor_InChIKey>
OKOCIUJVPQKDLL-UHFFFAOYSA-O

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
571.0936

$$$$
BTM01239
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10N2O4/c8-3-6-1-4(9)7-2-5(10)11/h6,8H,1-3H2,(H,7,9)(H,10,11)

> <InChIKey>
VDEUIWAHHUQVMM-UHFFFAOYSA-N

> <SMILES>
O=C(CNCO)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10N2O4

> <Major_Isotope_Mass>
162.0640568

> <ALogP>
-2.1534

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01239

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Hydroxymethyl)glycine

> <Precursor_SMILES>
OCNCC(O)=O

> <Precursor_InChI>
InChI=1S/C3H7NO3/c5-2-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)

> <Precursor_InChIKey>
WBTIFBJEYFLFFW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
105.0425

$$$$
BTM01240
  CDK     01272321382D

 17 16  0  0  1  0  0  0  0  0999 V2000
    9.0933   -0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1962    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18N2O5/c1-10(2,3)7(12-9(16)17-4)8(15)11-5-6(13)14/h7H,5H2,1-4H3,(H,11,15)(H,12,16)(H,13,14)/t7-/m1/s1

> <InChIKey>
NCPTWURQGDIWHS-SSDOTTSWSA-N

> <SMILES>
O=C(OC)N[C@H](C(=O)NCC(O)=O)C(C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18N2O5

> <Major_Isotope_Mass>
246.12157167599997

> <ALogP>
0.34099999999999864

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01240

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-(Methoxycarbonyl)-3-methyl-L-valine

> <Precursor_SMILES>
COC(=O)N[C@H](C(O)=O)C(C)(C)C

> <Precursor_InChI>
InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1

> <Precursor_InChIKey>
NWPRXAIYBULIEI-RXMQYKEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.1001

$$$$
BTM01241
  CDK     01272321382D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6235   -3.5634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -4.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -3.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -2.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -5.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -6.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -5.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    0.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -2.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -3.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    3.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H24NO8S/c1-2-3-9-17(26(23,24)10-7-5-4-6-8-10)15-13(20)11(18)12(19)14(25-15)16(21)22/h4-8,11-15,17-20H,2-3,9H2,1H3,(H,21,22)

> <InChIKey>
XWDOCXILBWSHQZ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](CCCC)C1OC(C(O)C(O)C1O)C(O)=O)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H24NO8S

> <Major_Isotope_Mass>
390.122262728

> <ALogP>
-1.639399999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01241

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Butylbenzenesulfonamide

> <Precursor_SMILES>
CCCCNS(=O)(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

> <Precursor_InChIKey>
IPRJXAGUEGOFGG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
213.0823

$$$$
BTM01242
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.3186    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    6.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    6.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    4.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H27NO8/c1-2-3-4-15(5-7-16)6-8-22-14-11(19)9(17)10(18)12(23-14)13(20)21/h9-12,14,16-19H,2-8H2,1H3,(H,20,21)

> <InChIKey>
XMCCBYREAIEXJZ-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCO)CCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H27NO8

> <Major_Isotope_Mass>
337.173666824

> <ALogP>
-3.018799999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01242

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Butyldiethanolamine

> <Precursor_SMILES>
CCCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3

> <Precursor_InChIKey>
GVNHOISKXMSMPX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.1415

$$$$
BTM01243
  CDK     01272321382D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.7414   -6.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -2.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695   -2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    2.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -0.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -4.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240    0.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C14H27NO8/c1-2-3-4-15(5-7-16,6-8-17)13-11(20)9(18)10(19)12(23-13)14(21)22/h9-13,16-20H,2-8H2,1H3/p+1

> <InChIKey>
SHJNMCWMUJMCSC-UHFFFAOYSA-O

> <SMILES>
OCC[N+](CCO)(CCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H28NO8

> <Major_Isotope_Mass>
338.18149185600004

> <ALogP>
-4.782099999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01243

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Butyldiethanolamine

> <Precursor_SMILES>
CCCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3

> <Precursor_InChIKey>
GVNHOISKXMSMPX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.1415

$$$$
BTM01244
  CDK     01272321382D

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H19NO5S/c1-2-3-4-9(5-7-10)6-8-14-15(11,12)13/h10H,2-8H2,1H3,(H,11,12,13)

> <InChIKey>
FIOHCMSKSVTUNI-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCO)CCCC)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H19NO5S

> <Major_Isotope_Mass>
241.098393708

> <ALogP>
-1.4228999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01244

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Butyldiethanolamine

> <Precursor_SMILES>
CCCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3

> <Precursor_InChIKey>
GVNHOISKXMSMPX-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.1415

$$$$
BTM01245
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8981   -0.7504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -4.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -6.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -6.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H17ClNO8S/c1-6-2-4-7(5-3-6)24(21,22)15(14)12-10(18)8(16)9(17)11(23-12)13(19)20/h2-5,8-12,15-18H,1H3,(H,19,20)

> <InChIKey>
OBDKUJFLYPEJJL-UHFFFAOYSA-N

> <SMILES>
Cl[NH](S(=O)(=O)C1=CC=C(C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H17ClNO8S

> <Major_Isotope_Mass>
382.036340184

> <ALogP>
-0.10639999999999922

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01245

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Chloro-4-methylbenzenesulfonamide

> <Precursor_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCl

> <Precursor_InChI>
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

> <Precursor_InChIKey>
NXTVQNIVUKXOIL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
204.9964

$$$$
BTM01246
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.7409    8.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   10.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    9.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   11.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    9.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   10.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   10.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    9.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    9.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    9.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2312    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9424    9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   10.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251   11.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425    4.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 20  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H37NO9/c1-3-4-5-6-7-8-9-10-11-12-14(23)22(2)13-15(24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h16-19,21,25-27H,3-13H2,1-2H3,(H,28,29)

> <InChIKey>
UNVQFCAQPFUQOP-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CN(C(=O)CCCCCCCCCCC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H37NO9

> <Major_Isotope_Mass>
447.24683176400004

> <ALogP>
-5.282199999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01246

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Dodecanoyl-N-methylglycine

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)N(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

> <Precursor_InChIKey>
BACYUWVYYTXETD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
271.2147

$$$$
BTM01247
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-16(21)19(2)14-15(20)18-13-17(22)23/h3-14H2,1-2H3,(H,18,20)(H,22,23)

> <InChIKey>
BTCKMYWMVXYELS-UHFFFAOYSA-N

> <SMILES>
O=C(CN(C(=O)CCCCCCCCCCC)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H32N2O4

> <Major_Isotope_Mass>
328.236207504

> <ALogP>
-4.316600000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01247

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Dodecanoyl-N-methylglycine

> <Precursor_SMILES>
CCCCCCCCCCCC(=O)N(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

> <Precursor_InChIKey>
BACYUWVYYTXETD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
271.2147

$$$$
BTM01248
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.9128    2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    2.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    6.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    7.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    6.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    9.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    6.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    6.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    7.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    7.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9879    7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2895    6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5859    7.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840    7.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    6.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    9.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    9.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979    9.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    6.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   11.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   12.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   12.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H43NO10/c1-2-3-4-5-6-7-8-9-10-11-14-25(15-12-17(26)27)16-13-18(28)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h19-22,24,29-31H,2-16H2,1H3,(H,26,27)(H,32,33)

> <InChIKey>
YDIQQKABACZXAJ-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCN(CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H43NO10

> <Major_Isotope_Mass>
505.288696576

> <ALogP>
-4.992899999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01248

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Dodecyl-N,N-bis(2-carboxyethyl)amine

> <Precursor_SMILES>
CCCCCCCCCCCCN(CCC(O)=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)

> <Precursor_InChIKey>
XYYUAOIALFMRGY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.2566

$$$$
BTM01249
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
  -10.3598  -11.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8825  -11.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693  -12.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9185  -10.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4318   -8.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678   -7.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5034   -8.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0162  -10.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0519  -11.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747  -11.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647  -12.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689   -6.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -7.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -6.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -7.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -6.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -7.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -6.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1207   -7.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3656   -2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0667   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7675   -2.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0669   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674   -5.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7669   -6.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0660   -7.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662   -9.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3655   -6.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6645   -7.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3660   -5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6651   -4.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 29  6  1  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C24H43NO10/c1-2-3-4-5-6-7-8-9-10-11-14-25(15-12-17(26)27,16-13-18(28)29)23-21(32)19(30)20(31)22(35-23)24(33)34/h19-23,30-32H,2-16H2,1H3,(H2-,26,27,28,29,33,34)/p+1

> <InChIKey>
ZKSWLRAAVMFUEK-UHFFFAOYSA-O

> <SMILES>
O=C(O)CC[N+](CCC(=O)O)(CCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H44NO10

> <Major_Isotope_Mass>
506.29652160800003

> <ALogP>
-6.598699999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01249

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Dodecyl-N,N-bis(2-carboxyethyl)amine

> <Precursor_SMILES>
CCCCCCCCCCCCN(CCC(O)=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)

> <Precursor_InChIKey>
XYYUAOIALFMRGY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.2566

$$$$
BTM01250
  CDK     01272321382D

 27 26  0  0  0  0  0  0  0  0999 V2000
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  9  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-14-22(16-13-19(24)25)15-12-18(23)21-17-20(26)27/h2-17H2,1H3,(H,21,23)(H,24,25)(H,26,27)

> <InChIKey>
WIXUNXVFACUBOZ-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCN(CCC(=O)NCC(O)=O)CCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H38N2O5

> <Major_Isotope_Mass>
386.27807231599996

> <ALogP>
-4.027299999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01250

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Dodecyl-N,N-bis(2-carboxyethyl)amine

> <Precursor_SMILES>
CCCCCCCCCCCCN(CCC(O)=O)CCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)

> <Precursor_InChIKey>
XYYUAOIALFMRGY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.2566

$$$$
BTM01251
  CDK     01272321382D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -2.9639   11.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    9.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   10.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    7.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   10.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   10.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    9.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   10.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    9.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0316   10.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332    9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296   10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9312    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277   10.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5293    9.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8257   10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1274    9.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238   10.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7254    9.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0219   10.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   11.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   10.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   11.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   12.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   11.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4542   12.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   10.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4669    9.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    9.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    7.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   13.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655   14.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   14.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5 25  1  0  0  0  0 
 26  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H47NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(29)28(2)19-21(30)36-27-24(33)22(31)23(32)25(37-27)26(34)35/h10-11,22-25,27,31-33H,3-9,12-19H2,1-2H3,(H,34,35)/b11-10+

> <InChIKey>
XHBLGFSUCFZCJB-ZHACJKMWSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CN(C(=O)CCCCCCC/C=C/CCCCCCCC)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H47NO9

> <Major_Isotope_Mass>
529.325082084

> <ALogP>
-4.879199999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01251

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Methyl-N-[(9E)-octadec-9-enoyl]glycine

> <Precursor_SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)N(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+

> <Precursor_InChIKey>
DIOYAVUHUXAUPX-ZHACJKMWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
353.2929

$$$$
BTM01252
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
    5.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)25(2)20-21(26)24-19-23(28)29/h10-11H,3-9,12-20H2,1-2H3,(H,24,26)(H,28,29)/b11-10+

> <InChIKey>
UWTMUQJAIWGMJB-ZHACJKMWSA-N

> <SMILES>
O=C(CN(C(=O)CCCCCCC/C=C/CCCCCCCC)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H42N2O4

> <Major_Isotope_Mass>
410.314457824

> <ALogP>
-3.913599999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01252

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Methyl-N-[(9E)-octadec-9-enoyl]glycine

> <Precursor_SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)N(C)CC(O)=O

> <Precursor_InChI>
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+

> <Precursor_InChIKey>
DIOYAVUHUXAUPX-ZHACJKMWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
353.2929

$$$$
BTM01253
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H21NO8/c1-12(2-4-13)3-5-19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,13-16H,2-5H2,1H3,(H,17,18)

> <InChIKey>
XXVXPPAUJJLDHZ-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCO)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H21NO8

> <Major_Isotope_Mass>
295.126716632

> <ALogP>
-2.4033999999999986

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01253

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Methyldiethanolamine

> <Precursor_SMILES>
CN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

> <Precursor_InChIKey>
CRVGTESFCCXCTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0946

$$$$
BTM01254
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.6178   -1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -2.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -6.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -4.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C11H21NO8/c1-12(2-4-13,3-5-14)10-8(17)6(15)7(16)9(20-10)11(18)19/h6-10,13-17H,2-5H2,1H3/p+1

> <InChIKey>
HTXCAYYLCZPFCS-UHFFFAOYSA-O

> <SMILES>
OCC[N+](CCO)(C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H22NO8

> <Major_Isotope_Mass>
296.134541664

> <ALogP>
-4.166699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01254

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Methyldiethanolamine

> <Precursor_SMILES>
CN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

> <Precursor_InChIKey>
CRVGTESFCCXCTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0946

$$$$
BTM01255
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H13NO5S/c1-6(2-4-7)3-5-11-12(8,9)10/h7H,2-5H2,1H3,(H,8,9,10)

> <InChIKey>
RJEBFNUABXVWNZ-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCO)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H13NO5S

> <Major_Isotope_Mass>
199.051443516

> <ALogP>
-0.8075000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01255

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Methyldiethanolamine

> <Precursor_SMILES>
CN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

> <Precursor_InChIKey>
CRVGTESFCCXCTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
119.0946

$$$$
BTM01256
  CDK     01272321382D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.5928   -3.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -6.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -3.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060   -5.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -5.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -5.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882   -3.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859   -3.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -5.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   -6.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -7.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864   -0.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H20N2O6/c21-13-14(22)16(18(24)25)26-17(15(13)23)20-12-8-6-11(7-9-12)19-10-4-2-1-3-5-10/h1-9,13-17,19-23H,(H,24,25)

> <InChIKey>
IIDWEWOXISDJDL-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C3=CC=CC=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H20N2O6

> <Major_Isotope_Mass>
360.13213636

> <ALogP>
1.5177999999999994

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01256

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Phenyl-1,4-benzenediamine

> <Precursor_SMILES>
NC1=CC=C(NC2=CC=CC=C2)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

> <Precursor_InChIKey>
ATGUVEKSASEFFO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.1000

$$$$
BTM01257
  CDK     01272321382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3253   -1.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O/c1-11(17)15-13-7-9-14(10-8-13)16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,17)

> <InChIKey>
QAIADKFUCPEVKW-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(NC(=O)C)C=C1)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O

> <Major_Isotope_Mass>
226.110613068

> <ALogP>
2.9863

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01257

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Phenyl-1,4-benzenediamine

> <Precursor_SMILES>
NC1=CC=C(NC2=CC=CC=C2)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

> <Precursor_InChIKey>
ATGUVEKSASEFFO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.1000

$$$$
BTM01257
  CDK     01272321382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3253   -1.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14N2O/c1-11(17)15-13-7-9-14(10-8-13)16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,17)

> <InChIKey>
QAIADKFUCPEVKW-UHFFFAOYSA-N

> <SMILES>
N(C1=CC=C(NC(=O)C)C=C1)C2=CC=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14N2O

> <Major_Isotope_Mass>
226.110613068

> <ALogP>
2.9863

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01257

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
N-Phenyl-1,4-benzenediamine

> <Precursor_SMILES>
NC1=CC=C(NC2=CC=CC=C2)C=C1

> <Precursor_InChI>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

> <Precursor_InChIKey>
ATGUVEKSASEFFO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
184.1000

$$$$
BTM01258
  CDK     01272321382D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -2.2715  -12.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717  -10.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -9.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264  -10.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -9.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245  -10.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -9.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874   -8.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -8.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -9.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698  -10.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689   -9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678  -10.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7670   -9.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0659  -10.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3651   -9.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6640  -10.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9632   -9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2621  -10.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5612   -9.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8602  -10.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1593   -9.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4582  -10.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7574   -9.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0563  -10.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3555   -9.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212  -15.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223  -14.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231  -15.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225  -12.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230  -12.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225  -10.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216   -9.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -8.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211  -10.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4201   -9.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216  -12.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207  -12.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32  7  1  0  0  0  0 
M  CHG  1   7   1
M  END
> <InChI>
InChI=1S/C29H56N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(32)30-21-19-22-31(2,3)28-26(35)24(33)25(34)27(38-28)29(36)37/h24-28,33-35H,4-22H2,1-3H3,(H-,30,32,36,37)/p+1

> <InChIKey>
CVGZDDLGSDBUEE-UHFFFAOYSA-O

> <SMILES>
O=C(NCCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H57N2O7

> <Major_Isotope_Mass>
545.416577164

> <ALogP>
-8.3237

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01258

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
N-[3-(Dimethylamino)propyl]octadecanamide

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C

> <Precursor_InChI>
InChI=1S/C23H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h4-22H2,1-3H3,(H,24,26)

> <Precursor_InChIKey>
WWVIUVHFPSALDO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
368.3766

$$$$
BTM01259
  CDK     01272321382D

 44 44  0  0  1  0  0  0  0  0999 V2000
    2.8587    3.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    0.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.3500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2600   -2.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -5.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3389   -1.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    0.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2600    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    3.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    4.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -1.3506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5351   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8342   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1331   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1329   -2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4323   -0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7312   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0304   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0306    0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3293   -1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6285   -0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3291   -2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -3.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337   -3.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8335   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1324   -5.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1322   -7.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4316   -5.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  6 21  1  0  0  0  0 
 20 22  1  1  0  0  0 
 22 23  2  0  0  0  0 
 23 24  2  0  0  0  0 
 17 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
 27 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
M  CHG  1  23   1
M  CHG  1  24  -1
M  END
> <InChI>
InChI=1S/C26H42N7O10S/c1-5-15(6-2)43-19-11-14(25(40)42-7-3)10-17(32-33-28)22(19)31-26(4,41)44-13-18(23(37)29-12-21(35)36)30-20(34)9-8-16(27)24(38)39/h11,15-19,22H,5-10,12-13,27H2,1-4H3,(H,29,37)(H,30,34)(H,31,41)(H,35,36)(H,38,39)/t16?,17-,18?,19+,22+/m0/s1

> <InChIKey>
MXUXDNGLICNPJX-SRYSEVNNSA-N

> <SMILES>
O=C(OCC)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@H](C1)N=[N+]=[N-]

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H42N7O10S

> <Major_Isotope_Mass>
644.271386544

> <ALogP>
-6.002300000000004

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01259

> <Reaction>
GSH-conjugation of carboxamidic acid

> <Reaction_ID>
BTMR0227

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
N-{6-Azido-4-(ethoxycarbonyl)-2-[(pentan-3-yl)oxy]cyclohex-3-en-1-yl}ethanimidic acid

> <Precursor_SMILES>
[H][C@@]1(OC(CC)CC)C=C(C[C@]([H])(N=[N+]=[N-])[C@@]1([H])N=C(C)O)C(=O)OCC

> <Precursor_InChI>
InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)/t13-,14+,15+/m0/s1

> <Precursor_InChIKey>
MPTCBJSPQVJIPZ-RRFJBIMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
338.1954

$$$$
BTM01260
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
  -17.1624   11.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4116    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1126    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8135    9.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5145    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2154    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9164    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174    9.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183   12.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   11.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1796   10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9124    9.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    9.0048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    9.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    7.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   11.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    9.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    7.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711    9.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    6.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    6.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    5.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    5.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    3.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H37N3O10S/c1-21(2,11-32-7-13-8-34-13)12-33-9-14(6-25)35-10-16(19(29)23-5-18(27)28)24-17(26)4-3-15(22)20(30)31/h13-16,25H,3-12,22H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)

> <InChIKey>
MEWHFYCDBHKSCY-UHFFFAOYSA-N

> <SMILES>
O1C(COCC(COCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)(C)C)C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H37N3O10S

> <Major_Isotope_Mass>
523.219965384

> <ALogP>
-2.705700000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01260

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Neopentyl glycol diglycidyl ether

> <Precursor_SMILES>
CC(C)(COCC1CO1)COCC1CO1

> <Precursor_InChI>
InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3

> <Precursor_InChIKey>
KUAUJXBLDYVELT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
216.1361

$$$$
BTM01261
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.3246    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    6.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    3.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    4.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    4.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    5.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906   -1.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -1.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H17NO12/c14-4(15)1-13(2-5(16)17)3-6(18)24-12-9(21)7(19)8(20)10(25-12)11(22)23/h7-10,12,19-21H,1-3H2,(H,14,15)(H,16,17)(H,22,23)

> <InChIKey>
YSPNKJRGPVUUNF-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17NO12

> <Major_Isotope_Mass>
367.07507498399997

> <ALogP>
-3.1138000000000012

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01261

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Nitrilotriacetic acid

> <Precursor_SMILES>
OC(=O)CN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
191.0429

$$$$
BTM01262
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.0006   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -3.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19  5  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C12H17NO12/c14-4(15)1-13(2-5(16)17,3-6(18)19)11-9(22)7(20)8(21)10(25-11)12(23)24/h7-11,20-22H,1-3H2,(H3-,14,15,16,17,18,19,23,24)/p+1

> <InChIKey>
ZRIADUMMQGKGRH-UHFFFAOYSA-O

> <SMILES>
O=C(O)C[N+](CC(=O)O)(CC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18NO12

> <Major_Isotope_Mass>
368.082900016

> <ALogP>
-4.719600000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01262

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Nitrilotriacetic acid

> <Precursor_SMILES>
OC(=O)CN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
191.0429

$$$$
BTM01263
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H12N2O7/c11-5(9-1-6(12)13)2-10(3-7(14)15)4-8(16)17/h1-4H2,(H,9,11)(H,12,13)(H,14,15)(H,16,17)

> <InChIKey>
IKYUWWFBROIPGR-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H12N2O7

> <Major_Isotope_Mass>
248.06445072399998

> <ALogP>
-2.1481999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01263

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Nitrilotriacetic acid

> <Precursor_SMILES>
OC(=O)CN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <Precursor_InChIKey>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
191.0429

$$$$
BTM01264
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   11.3448    5.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516    3.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    5.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    6.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    8.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    8.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O10/c16-8(17)6-4-2-1-3-5-7-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h10-13,15,19-21H,1-7H2,(H,16,17)(H,22,23)

> <InChIKey>
HICSXXFHYWVGDW-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O10

> <Major_Isotope_Mass>
364.13694696799996

> <ALogP>
-3.6521999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01264

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Nonanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01265
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H19NO5/c13-9(12-8-11(16)17)6-4-2-1-3-5-7-10(14)15/h1-8H2,(H,12,13)(H,14,15)(H,16,17)

> <InChIKey>
NNNCNQNFWRRQJL-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H19NO5

> <Major_Isotope_Mass>
245.12632270799998

> <ALogP>
-2.686599999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01265

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Nonanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <Precursor_InChIKey>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
188.1048

$$$$
BTM01266
  CDK     01272321382D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -5.6332   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4343   -0.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657   -1.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1657   -0.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1657    1.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5957    1.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956    2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    3.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 10 12  1  6  0  0  0 
 12 13  3  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  8 15  1  1  0  0  0 
  9 16  1  1  0  0  0 
  9 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 19 20  1  0  0  0  0 
  4 20  1  0  0  0  0 
  5 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19?,20?,21?,22?,24?,25-,26-/m0/s1

> <InChIKey>
CQOHDQNOAACQBL-CDEBJCKQSA-N

> <SMILES>
O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@](OC5OC(C(C(C5O)O)O)C(O)=O)(C#C)CC4)(C)CC3)CC2)CC1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H34O8

> <Major_Isotope_Mass>
474.22536804799995

> <ALogP>
-0.694299999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01266

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Norethindrone

> <Precursor_SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <Precursor_InChI>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <Precursor_InChIKey>
VIKNJXKGJWUCNN-XGXHKTLJSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
298.1932

$$$$
BTM01267
  CDK     01272321382D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.5828    5.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    4.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    7.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    7.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    7.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    7.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    7.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    7.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    7.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    7.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    7.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033    7.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    7.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0014    7.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2980    7.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    4.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   10.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   11.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   12.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   13.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   11.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   12.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   10.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    9.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   12.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   13.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   11.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 19 24  1  0  0  0  0 
 25  5  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H34O9/c1-2-3-4-5-6-10-15-34-18-13-14-19(21(28)17-11-8-7-9-12-17)20(16-18)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h7-9,11-14,16,22-25,27,29-31H,2-6,10,15H2,1H3,(H,32,33)

> <InChIKey>
BFAJNDPFTWDMDC-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H34O9

> <Major_Isotope_Mass>
502.220282668

> <ALogP>
-0.36439999999999984

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01267

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Octabenzone

> <Precursor_SMILES>
CCCCCCCCOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

> <Precursor_InChIKey>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
326.1881

$$$$
BTM01268
  CDK     01272321382D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.8471   -2.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -7.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -7.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486   -5.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457   -0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -1.1244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 19 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 26  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H26O6S/c1-2-3-4-5-6-10-15-26-18-13-14-19(20(16-18)27-28(23,24)25)21(22)17-11-8-7-9-12-17/h7-9,11-14,16H,2-6,10,15H2,1H3,(H,23,24,25)

> <InChIKey>
MULUIQWXUUVERH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H26O6S

> <Major_Isotope_Mass>
406.14500955200003

> <ALogP>
1.0450000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01268

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Octabenzone

> <Precursor_SMILES>
CCCCCCCCOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

> <Precursor_InChIKey>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
326.1881

$$$$
BTM01269
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.6610   10.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    7.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    8.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    7.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400    7.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    8.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6361    7.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325    8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2341    7.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5306    8.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8322    8.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1286    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303    8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    8.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   10.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   10.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   10.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1513   10.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8625    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    7.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    6.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637   12.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   13.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   13.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h19-22,24,26-28H,2-17H2,1H3,(H,29,30)

> <InChIKey>
KQDLQSOSFHCCPO-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H44O8

> <Major_Isotope_Mass>
460.303618368

> <ALogP>
-6.275900000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01269

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Octadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <Precursor_InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.2715

$$$$
BTM01270
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)

> <InChIKey>
UEYROBDNFIWNST-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H39NO3

> <Major_Isotope_Mass>
341.292994108

> <ALogP>
-5.3103000000000025

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01270

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Octadecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <Precursor_InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
284.2715

$$$$
BTM01271
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
   12.0118    0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0066    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086    1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1070    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    4.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    6.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    8.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   10.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   11.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047    1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6152    0.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9147   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2051    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5021   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2133    1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8960    3.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2134   -2.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6153   -2.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h9-10,19-22,24,26-28H,2-8,11-17H2,1H3,(H,29,30)/b10-9-

> <InChIKey>
XNDUILSJZIFZOY-KTKRTIGZSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C\CCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H42O8

> <Major_Isotope_Mass>
458.287968304

> <ALogP>
-4.144899999999998

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01271

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleic acid

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <Precursor_InChIKey>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.2558

$$$$
BTM01272
  CDK     01272321382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-

> <InChIKey>
HPFXACZRFJDURI-KTKRTIGZSA-N

> <SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H37NO3

> <Major_Isotope_Mass>
339.277344044

> <ALogP>
-3.1792999999999982

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01272

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Oleic acid

> <Precursor_SMILES>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <Precursor_InChIKey>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
282.2558

$$$$
BTM01273
  CDK     01272321382D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -0.5091   12.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   11.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   11.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    9.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    9.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    8.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    5.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    7.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    8.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551    8.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   10.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   10.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    8.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    9.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    9.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   11.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   11.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   13.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   13.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2420   12.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    9.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3004    7.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1908    6.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    7.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271   10.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   11.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8614    9.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3694    9.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7570   10.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897    8.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    8.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    7.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    5.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    4.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8378    4.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0978    6.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5902    6.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 23 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 21 31  1  0  0  0  0 
 20 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 17 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 13  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 37 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H34N6O9/c1-4-7-19-31-25(30(2,3)45-29-23(39)21(37)22(38)24(44-29)28(42)43)20(27(40)41)36(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)26-32-34-35-33-26/h5-6,8-13,21-24,29,37-39H,4,7,14H2,1-3H3,(H,40,41)(H,42,43)(H,32,33,34,35)

> <InChIKey>
WEKAQESFGDVLAF-UHFFFAOYSA-N

> <SMILES>
O=C(O)C=1N(C(CCC)=NC1C(OC2OC(C(O)=O)C(C(C2O)O)O)(C)C)CC3=CC=C(C4=C(C5=NN=NN5)C=CC=C4)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H34N6O9

> <Major_Isotope_Mass>
622.238726668

> <ALogP>
1.591600000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01273

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Olmesartan

> <Precursor_SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

> <Precursor_InChIKey>
VTRAEEWXHOVJFV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
446.2066

$$$$
BTM01274
  CDK     01272321382D

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.3246    6.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    5.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    5.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    4.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    3.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    1.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    4.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503    3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3914    3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    7.4796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    7.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0756    6.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    6.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    8.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    9.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    9.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   11.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    8.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2539    8.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232    5.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   10.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   12.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   10.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 23 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 21 31  1  0  0  0  0 
 20 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 17 33  1  0  0  0  0 
  3 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H34N6O9/c1-4-7-19-31-25(30(2,3)43)20(28(42)45-29-23(39)21(37)22(38)24(44-29)27(40)41)36(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)26-32-34-35-33-26/h5-6,8-13,21-24,29,37-39,43H,4,7,14H2,1-3H3,(H,40,41)(H,32,33,34,35)

> <InChIKey>
TYYGPITUQJUSCK-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=2N(C(CCC)=NC2C(O)(C)C)CC3=CC=C(C4=C(C5=NN=NN5)C=CC=C4)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H34N6O9

> <Major_Isotope_Mass>
622.238726668

> <ALogP>
1.4341000000000022

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01274

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Olmesartan

> <Precursor_SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

> <Precursor_InChIKey>
VTRAEEWXHOVJFV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
446.2066

$$$$
BTM01275
  CDK     01272321382D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.1772    0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    3.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    5.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    7.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    8.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    5.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    4.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    3.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    6.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    4.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    1.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -0.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    0.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    5.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    6.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    2.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3228   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4404    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -1.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    2.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1681    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0505    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5422    1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7771    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2688    4.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8945    5.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  4 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
  5 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 23 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 21 31  1  0  0  0  0 
 20 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 17 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 35 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 40 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
 38 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H34N6O9/c1-4-7-19-31-25(30(2,3)44)20(28(40)41)35(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)26-32-33-34-36(26)27-23(39)21(37)22(38)24(45-27)29(42)43/h5-6,8-13,21-24,27,37-39,44H,4,7,14H2,1-3H3,(H,40,41)(H,42,43)

> <InChIKey>
FSPLONGKVIRZKC-UHFFFAOYSA-N

> <SMILES>
O=C(O)C=1N(C(CCC)=NC1C(O)(C)C)CC2=CC=C(C3=C(C4=NN=NN4C5C(C(O)C(C(O5)C(O)=O)O)O)C=CC=C3)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H34N6O9

> <Major_Isotope_Mass>
622.238726668

> <ALogP>
1.389000000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01275

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Olmesartan

> <Precursor_SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

> <Precursor_InChIKey>
VTRAEEWXHOVJFV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
446.2066

$$$$
BTM01276
  CDK     01272321382D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -1.2648    7.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    6.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    4.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    5.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    5.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    3.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    4.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    6.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    8.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    8.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    7.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592    9.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    7.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    6.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    6.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 22 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 20 30  1  0  0  0  0 
 19 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 16 32  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H29N7O4/c1-4-7-20-28-23(26(2,3)37)22(25(36)27-14-21(34)35)33(20)15-16-10-12-17(13-11-16)18-8-5-6-9-19(18)24-29-31-32-30-24/h5-6,8-13,37H,4,7,14-15H2,1-3H3,(H,27,36)(H,34,35)(H,29,30,31,32)

> <InChIKey>
OCUOYDSQSVDJIZ-UHFFFAOYSA-N

> <SMILES>
O=C(C=1N(C(CCC)=NC1C(O)(C)C)CC2=CC=C(C3=C(C4=NN=NN4)C=CC=C3)C=C2)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H29N7O4

> <Major_Isotope_Mass>
503.22810240800004

> <ALogP>
2.3997000000000006

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01276

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Olmesartan

> <Precursor_SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

> <Precursor_InChIKey>
VTRAEEWXHOVJFV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
446.2066

$$$$
BTM01277
  CDK     01272321382D

 38 37  0  0  0  0  0  0  0  0999 V2000
   20.7846    0.9309    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488    2.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2260    1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1902    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8204    2.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3335    3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8107    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    0.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.1809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H43N3O11SSi/c1-4-34-38(35-5-2,36-6-3)11-7-10-33-14-16(13-26)37-15-18(21(30)24-12-20(28)29)25-19(27)9-8-17(23)22(31)32/h16-18,26H,4-15,23H2,1-3H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

> <InChIKey>
BVNQZSUMKKVSJF-UHFFFAOYSA-N

> <SMILES>
[Si](OCC)(OCC)(OCC)CCCOCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H43N3O11SSi

> <Major_Isotope_Mass>
585.238756726

> <ALogP>
-1.994100000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01277

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxirane, 2-[[3-(triethoxysilyl)propoxy]methyl]-

> <Precursor_SMILES>
CCO[Si](CCCOCC1CO1)(OCC)OCC

> <Precursor_InChI>
InChI=1S/C12H26O5Si/c1-4-15-18(16-5-2,17-6-3)9-7-8-13-10-12-11-14-12/h12H,4-11H2,1-3H3/t12-/m0/s1

> <Precursor_InChIKey>
JXUKBNICSRJFAP-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.1549

$$$$
BTM01278
  CDK     01272321382D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -2.6022    1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    4.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    4.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0183    5.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    3.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    1.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    6.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    5.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    4.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    6.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    5.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    6.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    8.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    8.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   10.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  7  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H31NO9/c1-4-9-28-14-7-5-6-8-15(14)29-11-13(10-22-12(2)3)30-21-18(25)16(23)17(24)19(31-21)20(26)27/h4-8,12-13,16-19,21-25H,1,9-11H2,2-3H3,(H,26,27)/t13-,16?,17?,18?,19?,21?/m0/s1

> <InChIKey>
CJVSRVDYHNLUAN-NAWGKQCDSA-N

> <SMILES>
O(C1=C(OC[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CNC(C)C)C=CC=C1)CC=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H31NO9

> <Major_Isotope_Mass>
441.199881572

> <ALogP>
0.06609999999999966

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01278

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxprenolol

> <Precursor_SMILES>
CC(C)NCC(O)COC1=CC=CC=C1OCC=C

> <Precursor_InChI>
InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3/t13-/m0/s1

> <Precursor_InChIKey>
CEMAWMOMDPGJMB-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.1677

$$$$
BTM01279
  CDK     01272321382D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -0.3325    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.9406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8668    2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654    4.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    3.1908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    3.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H23NO6S/c1-4-9-20-14-7-5-6-8-15(14)21-11-13(10-16-12(2)3)22-23(17,18)19/h4-8,12-13,16H,1,9-11H2,2-3H3,(H,17,18,19)/t13-/m0/s1

> <InChIKey>
JZOMBYXOGUGKMK-ZDUSSCGKSA-N

> <SMILES>
O(C1=C(OC[C@@H](OS(O)(=O)=O)CNC(C)C)C=CC=C1)CC=C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H23NO6S

> <Major_Isotope_Mass>
345.12460845600003

> <ALogP>
1.6619999999999973

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01279

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Oxprenolol

> <Precursor_SMILES>
CC(C)NCC(O)COC1=CC=CC=C1OCC=C

> <Precursor_InChI>
InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3/t13-/m0/s1

> <Precursor_InChIKey>
CEMAWMOMDPGJMB-ZDUSSCGKSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.1677

$$$$
BTM01280
  CDK     01272321382D

 74 81  0  0  1  0  0  0  0  0999 V2000
    0.6030   -1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    1.6981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100    3.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100    3.9481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604    5.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    6.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    7.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    6.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    3.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100    3.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100   -0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    4.9681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311    6.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    6.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    8.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   10.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   11.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   11.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    9.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    3.9081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9665    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    2.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.2481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440   -1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -2.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3800    2.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    1.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8800    2.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8800    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3800    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3800    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8800    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808    5.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    6.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792    5.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    3.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -3.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565   -2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118   -1.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3705   -2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8705   -2.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6028   -3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3440   -5.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970   -3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -5.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  6  0  0  0 
  4 16  1  6  0  0  0 
 16 17  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  6  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  6  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 31 37  1  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 30 40  1  0  0  0  0 
 29 41  1  1  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  6  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  1  0  0  0 
 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 48 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 50 55  1  0  0  0  0 
 46 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 59 60  1  0  0  0  0 
 60 61  2  0  0  0  0 
 56 61  1  0  0  0  0 
  3 62  1  6  0  0  0 
 63 64  1  0  0  0  0 
 64 65  2  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
 67 68  1  0  0  0  0 
 68 45  1  0  0  0  0 
 68 69  1  0  0  0  0 
 69 70  1  0  0  0  0 
 69 71  1  0  0  0  0 
 71 72  1  0  0  0  0 
 71 73  1  0  0  0  0 
 66 73  1  0  0  0  0 
 73 74  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C53H59NO20/c1-25-31(70-48(66)40(71-49-38(60)36(58)37(59)41(72-49)46(63)64)35(28-16-10-7-11-17-28)54-45(62)29-18-12-8-13-19-29)23-53(67)44(73-47(65)30-20-14-9-15-21-30)42-51(6,32(57)22-33-52(42,24-68-33)74-27(3)56)43(61)39(69-26(2)55)34(25)50(53,4)5/h7-21,31-33,35-42,44,49,57-60,67H,22-24H2,1-6H3,(H,54,62)(H,63,64)/t31-,32-,33+,35-,36?,37?,38?,39+,40+,41?,42-,44-,49?,51+,52-,53+/m0/s1

> <InChIKey>
WWWFUIBWHJQHOZ-YVXFVRESSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1OC(=O)C)C5(C)C)C)OC(=O)[C@H](OC6OC(C(O)=O)C(C(C6O)O)O)[C@@H](NC(=O)C7=CC=CC=C7)C8=CC=CC=C8)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C53H59NO20

> <Major_Isotope_Mass>
1029.363043288

> <ALogP>
1.3321999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01280

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Paclitaxel

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <Precursor_InChIKey>
RCINICONZNJXQF-MZXODVADSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
853.3309

$$$$
BTM01281
  CDK     01272321382D

 74 81  0  0  1  0  0  0  0  0999 V2000
    0.6030    3.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1311   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <InChI>
InChI=1S/C53H59NO20/c1-25-31(70-48(67)36(58)35(28-16-10-7-11-17-28)54-45(63)29-18-12-8-13-19-29)23-53(74-49-39(61)37(59)38(60)41(71-49)46(64)65)44(72-47(66)30-20-14-9-15-21-30)42-51(6,32(57)22-33-52(42,24-68-33)73-27(3)56)43(62)40(69-26(2)55)34(25)50(53,4)5/h7-21,31-33,35-42,44,49,57-61H,22-24H2,1-6H3,(H,54,63)(H,64,65)/t31-,32-,33+,35-,36+,37?,38?,39?,40+,41?,42-,44-,49?,51+,52-,53+/m0/s1

> <InChIKey>
DPMGGJIZYXMQLE-JOFWRCPFSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(OC6OC(C(O)=O)C(C(C6O)O)O)C[C@@H](C(=C([C@H]1OC(=O)C)C5(C)C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C7=CC=CC=C7)C8=CC=CC=C8)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C53H59NO20

> <Major_Isotope_Mass>
1029.363043288

> <ALogP>
1.3321999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01281

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Paclitaxel

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <Precursor_InChIKey>
RCINICONZNJXQF-MZXODVADSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
853.3309

$$$$
BTM01282
  CDK     01272321382D

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 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
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 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  0  0  0  0 
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 31 37  1  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
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 30 40  1  0  0  0  0 
 29 41  1  6  0  0  0 
 41 42  1  0  0  0  0 
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 42 44  1  0  0  0  0 
 44 45  1  6  0  0  0 
 44 46  1  0  0  0  0 
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 48 49  2  0  0  0  0 
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 50 51  2  0  0  0  0 
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 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 50 55  1  0  0  0  0 
 46 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 59 60  1  0  0  0  0 
 60 61  2  0  0  0  0 
 56 61  1  0  0  0  0 
  3 62  1  1  0  0  0 
 63 64  1  0  0  0  0 
 64 65  2  0  0  0  0 
 64 66  1  0  0  0  0 
 66 67  1  0  0  0  0 
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 68 15  1  0  0  0  0 
 68 69  1  0  0  0  0 
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 71 72  1  0  0  0  0 
 71 73  1  0  0  0  0 
 66 73  1  0  0  0  0 
 73 74  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C53H59NO20/c1-25-31(70-48(66)36(57)35(28-16-10-7-11-17-28)54-45(62)29-18-12-8-13-19-29)23-53(67)44(73-47(65)30-20-14-9-15-21-30)42-51(6,43(61)40(69-26(2)55)34(25)50(53,4)5)32(22-33-52(42,24-68-33)74-27(3)56)71-49-39(60)37(58)38(59)41(72-49)46(63)64/h7-21,31-33,35-42,44,49,57-60,67H,22-24H2,1-6H3,(H,54,62)(H,63,64)/t31-,32-,33+,35-,36+,37?,38?,39?,40+,41?,42-,44-,49?,51+,52-,53+/m0/s1

> <InChIKey>
HUINBNKTKVZRIC-JOFWRCPFSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2OC4OC(C(O)=O)C(C(C4O)O)O)[C@H](OC(=O)C5=CC=CC=C5)[C@]6(O)C[C@@H](C(=C([C@H]1OC(=O)C)C6(C)C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C7=CC=CC=C7)C8=CC=CC=C8)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C53H59NO20

> <Major_Isotope_Mass>
1029.363043288

> <ALogP>
1.3321999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01282

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Paclitaxel

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <Precursor_InChIKey>
RCINICONZNJXQF-MZXODVADSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
853.3309

$$$$
BTM01283
  CDK     01272321382D

 66 72  0  0  1  0  0  0  0  0999 V2000
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    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1300    6.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1292    3.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6300    1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 31 37  1  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
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 30 40  1  0  0  0  0 
 29 41  1  6  0  0  0 
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 44 46  1  0  0  0  0 
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 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 48 50  1  0  0  0  0 
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 51 52  1  0  0  0  0 
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 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 50 55  1  0  0  0  0 
 46 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 59 60  1  0  0  0  0 
 60 61  2  0  0  0  0 
 56 61  1  0  0  0  0 
  3 62  1  1  0  0  0 
 63 64  1  0  0  0  0 
 64 65  2  0  0  0  0 
 64 66  2  0  0  0  0 
 64 45  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C47H51NO17S/c1-25-31(62-43(55)37(65-66(57,58)59)35(28-16-10-7-11-17-28)48-41(53)29-18-12-8-13-19-29)23-47(56)40(63-42(54)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-60-33)64-27(3)50)39(52)36(61-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51,56H,22-24H2,1-6H3,(H,48,53)(H,57,58,59)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <InChIKey>
HJLYGNUHZTXOED-MZXODVADSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1OC(=O)C)C5(C)C)C)OC(=O)[C@H](OS(O)(=O)=O)[C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C47H51NO17S

> <Major_Isotope_Mass>
933.2877701719999

> <ALogP>
2.9281000000000024

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01283

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Paclitaxel

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <Precursor_InChIKey>
RCINICONZNJXQF-MZXODVADSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
853.3309

$$$$
BTM01284
  CDK     01272321382D

 66 72  0  0  1  0  0  0  0  0999 V2000
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    1.0100    0.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5604   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -5.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9100   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9665   -2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440    3.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    2.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    1.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3800    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3800    2.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8800    2.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8800    5.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8800    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3800    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3800    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8800    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808    5.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    6.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3792    5.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    3.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    3.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    5.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    5.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  5 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 14  1  0  0  0  0 
 14 15  1  1  0  0  0 
  4 16  1  1  0  0  0 
 16 17  1  6  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 20 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 31 37  1  0  0  0  0 
 26 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 30 40  1  0  0  0  0 
 29 41  1  6  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  6  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  1  0  0  0 
 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 48 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 50 55  1  0  0  0  0 
 46 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 59 60  1  0  0  0  0 
 60 61  2  0  0  0  0 
 56 61  1  0  0  0  0 
  3 62  1  1  0  0  0 
 63 64  1  0  0  0  0 
 64 65  2  0  0  0  0 
 64 66  2  0  0  0  0 
 64 15  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C47H51NO17S/c1-25-31(62-43(55)36(51)35(28-16-10-7-11-17-28)48-41(53)29-18-12-8-13-19-29)23-47(56)40(63-42(54)30-20-14-9-15-21-30)38-45(6,39(52)37(61-26(2)49)34(25)44(47,4)5)32(65-66(57,58)59)22-33-46(38,24-60-33)64-27(3)50/h7-21,31-33,35-38,40,51,56H,22-24H2,1-6H3,(H,48,53)(H,57,58,59)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <InChIKey>
NNPJACDRHXZKFA-MZXODVADSA-N

> <SMILES>
O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2OS(O)(=O)=O)[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@@H](C(=C([C@H]1OC(=O)C)C5(C)C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C47H51NO17S

> <Major_Isotope_Mass>
933.287770172

> <ALogP>
2.9281000000000024

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01284

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Paclitaxel

> <Precursor_SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <Precursor_InChIKey>
RCINICONZNJXQF-MZXODVADSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
853.3309

$$$$
BTM01285
  CDK     01272321382D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    5.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O10/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,12-17H,1-4H2,(H,18,19)

> <InChIKey>
UPERDXKSWISIDV-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O10

> <Major_Isotope_Mass>
312.10564683999996

> <ALogP>
-3.8092999999999986

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01285

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentaerythritol

> <Precursor_SMILES>
OCC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

> <Precursor_InChIKey>
WXZMFSXDPGVJKK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0735

$$$$
BTM01286
  CDK     01272321382D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.5981    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.4095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O7S/c6-1-5(2-7,3-8)4-12-13(9,10)11/h6-8H,1-4H2,(H,9,10,11)

> <InChIKey>
HVTSNLIAMONEHW-UHFFFAOYSA-N

> <SMILES>
O(CC(CO)(CO)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O7S

> <Major_Isotope_Mass>
216.030373724

> <ALogP>
-2.2133999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01286

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentaerythritol

> <Precursor_SMILES>
OCC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

> <Precursor_InChIKey>
WXZMFSXDPGVJKK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
136.0735

$$$$
BTM01287
  CDK     01272321382D

 45 44  0  0  0  0  0  0  0  0999 V2000
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -3.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -5.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
 28 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H37N3O14S/c1-4-21(34)41-13-27(14-42-22(35)5-2,15-43-23(36)6-3)16-44-24(37)9-10-45-12-18(25(38)29-11-20(32)33)30-19(31)8-7-17(28)26(39)40/h4-6,17-18H,1-3,7-16,28H2,(H,29,38)(H,30,31)(H,32,33)(H,39,40)

> <InChIKey>
YGWZPRJHEPIMPT-UHFFFAOYSA-N

> <SMILES>
O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H37N3O14S

> <Major_Isotope_Mass>
659.199623864

> <ALogP>
-1.5051000000000034

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01287

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentaerythritol tetraacrylate

> <Precursor_SMILES>
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

> <Precursor_InChI>
InChI=1S/C17H20O8/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4/h5-8H,1-4,9-12H2

> <Precursor_InChIKey>
KNSXNCFKSZZHEA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
352.1158

$$$$
BTM01288
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.2380   10.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   10.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    9.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   10.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    9.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    9.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    9.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    9.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342   10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   10.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9425    4.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    9.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251   11.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9424    9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   10.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9342    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2312    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H30O12/c17-1-2-23-3-4-24-5-6-25-7-8-26-9-10-27-16-13(20)11(18)12(19)14(28-16)15(21)22/h11-14,16-20H,1-10H2,(H,21,22)

> <InChIKey>
DKYOJWIKVVJWFI-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCO)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H30O12

> <Major_Isotope_Mass>
414.17372639999996

> <ALogP>
-3.065699999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01288

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentaethylene glycol

> <Precursor_SMILES>
OCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

> <Precursor_InChIKey>
JLFNLZLINWHATN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
238.1416

$$$$
BTM01289
  CDK     01272321382D

 20 19  0  0  0  0  0  0  0  0999 V2000
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8204    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H22O9S/c11-1-2-15-3-4-16-5-6-17-7-8-18-9-10-19-20(12,13)14/h11H,1-10H2,(H,12,13,14)

> <InChIKey>
QTAGYNRKPNJPPW-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCO)CCOCCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H22O9S

> <Major_Isotope_Mass>
318.09845328399996

> <ALogP>
-1.4697999999999984

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01289

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentaethylene glycol

> <Precursor_SMILES>
OCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

> <Precursor_InChIKey>
JLFNLZLINWHATN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
238.1416

$$$$
BTM01290
  CDK     01272321382D

 39 39  0  0  0  0  0  0  0  0999 V2000
   14.5955    9.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6006    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9023    6.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0026    7.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974    9.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958    9.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906   11.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993    9.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061    6.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    6.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    5.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4149    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7113    5.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200    3.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065    7.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    6.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    7.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    9.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    9.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   11.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    6.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    3.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    0.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    3.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-21(1-3-22(6-11(26)27)7-12(28)29)2-4-23(8-13(30)31)9-14(32)38-20-17(35)15(33)16(34)18(39-20)19(36)37/h15-18,20,33-35H,1-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,36,37)

> <InChIKey>
OKORNMIIHQIUME-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H31N3O16

> <Major_Isotope_Mass>
569.170431912

> <ALogP>
-3.924200000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01290

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
393.1383

$$$$
BTM01291
  CDK     01272321382D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.6332    2.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    2.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    4.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    5.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    7.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    9.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    7.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    4.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -1.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0527    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    4.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3623    5.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    5.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    0.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-22(6-11(26)27)3-1-21(2-4-23(7-12(28)29)8-13(30)31)9-14(32)38-20-17(35)15(33)16(34)18(39-20)19(36)37/h15-18,20,33-35H,1-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,36,37)

> <InChIKey>
LIWYRAMLBRPRSD-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CCN(CC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H31N3O16

> <Major_Isotope_Mass>
569.170431912

> <ALogP>
-3.924200000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01291

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
393.1383

$$$$
BTM01292
  CDK     01272321382D

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.3384   -2.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -2.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -5.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -7.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -8.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -6.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -4.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -4.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554   -5.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279   -6.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2051   -6.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7184   -5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691   -7.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -6.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -7.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -8.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4810   -8.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7241   -3.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5745   -4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8343   -5.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1652   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0149   -4.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6046   -4.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446   -2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353   -2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4949   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2349   -0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9052   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0545   -1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 19  1  0  0  0  0 
M  CHG  1  19   1
M  END
> <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-21(1-2-22(6-11(26)27)7-12(28)29)3-4-23(8-13(30)31,9-14(32)33)19-17(36)15(34)16(35)18(39-19)20(37)38/h15-19,34-36H,1-9H2,(H5-,24,25,26,27,28,29,30,31,32,33,37,38)/p+1

> <InChIKey>
GRALXBBEZPTULJ-UHFFFAOYSA-O

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC[N+](CC(=O)O)(CC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32N3O16

> <Major_Isotope_Mass>
570.1782569439999

> <ALogP>
-5.530000000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01292

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
393.1383

$$$$
BTM01293
  CDK     01272321382D

 39 39  0  0  0  0  0  0  0  0999 V2000
    2.3186   -0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    1.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -0.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2344   -4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7476   -3.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1984   -5.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -3.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -5.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -6.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -7.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -8.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146   -7.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -9.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -6.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -7.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -7.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -8.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6734   -2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3740   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3733   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0753   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751   -2.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753   -2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7765    1.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3750    0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 31 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 33 12  1  0  0  0  0 
M  CHG  1  12   1
M  END
> <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-21(6-11(26)27)1-3-23(9-14(32)33,4-2-22(7-12(28)29)8-13(30)31)19-17(36)15(34)16(35)18(39-19)20(37)38/h15-19,34-36H,1-9H2,(H5-,24,25,26,27,28,29,30,31,32,33,37,38)/p+1

> <InChIKey>
PQBIYRKRHWIFJB-UHFFFAOYSA-O

> <SMILES>
O=C(O)CN(CC(=O)O)CC[N+](CC(=O)O)(CCN(CC(=O)O)CC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H32N3O16

> <Major_Isotope_Mass>
570.1782569439999

> <ALogP>
-5.530000000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01293

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
393.1383

$$$$
BTM01294
  CDK     01272321382D

 31 30  0  0  0  0  0  0  0  0999 V2000
   16.8875   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26N4O11/c21-11(17-5-12(22)23)6-19(8-14(26)27)3-1-18(7-13(24)25)2-4-20(9-15(28)29)10-16(30)31/h1-10H2,(H,17,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)

> <InChIKey>
XJROQSBDTNQIEK-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26N4O11

> <Major_Isotope_Mass>
450.159807652

> <ALogP>
-2.9585999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01294

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
393.1383

$$$$
BTM01295
  CDK     01272321382D

 31 30  0  0  0  0  0  0  0  0999 V2000
   14.2894   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26N4O11/c21-11(17-5-12(22)23)6-18(1-3-19(7-13(24)25)8-14(26)27)2-4-20(9-15(28)29)10-16(30)31/h1-10H2,(H,17,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)

> <InChIKey>
XVVGTUVPQWFDGM-UHFFFAOYSA-N

> <SMILES>
O=C(O)CN(CC(=O)O)CCN(CC(=O)NCC(O)=O)CCN(CC(=O)O)CC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26N4O11

> <Major_Isotope_Mass>
450.159807652

> <ALogP>
-2.9585999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01295

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentetic acid

> <Precursor_SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
393.1383

$$$$
BTM01296
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.3152    1.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)

> <InChIKey>
QUQZPUFOTJWFQU-UHFFFAOYSA-N

> <SMILES>
O(C(C(O)CO)C(O)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O11

> <Major_Isotope_Mass>
328.10056146

> <ALogP>
-4.074199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01296

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentitol

> <Precursor_SMILES>
OCC(O)C(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

> <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0684

$$$$
BTM01297
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8600    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649    1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    6.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    3.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)

> <InChIKey>
GHUDYWOSAPLSBB-UHFFFAOYSA-N

> <SMILES>
OC(C(O)CO)C(O)COC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O11

> <Major_Isotope_Mass>
328.10056146

> <ALogP>
-4.074199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01297

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentitol

> <Precursor_SMILES>
OCC(O)C(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

> <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0684

$$$$
BTM01298
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.9081    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    6.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    7.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    5.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H20O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)

> <InChIKey>
BKXUYQRZSOZAAH-UHFFFAOYSA-N

> <SMILES>
OC(C(O)CO)C(OC1OC(C(O)=O)C(C(C1O)O)O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H20O11

> <Major_Isotope_Mass>
328.10056146

> <ALogP>
-4.074199999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01298

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentitol

> <Precursor_SMILES>
OCC(O)C(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

> <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0684

$$$$
BTM01299
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)

> <InChIKey>
ZFGJAEHXRZEFTP-UHFFFAOYSA-N

> <SMILES>
OC(C(O)CO)C(O)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O8S

> <Major_Isotope_Mass>
232.025288344

> <ALogP>
-2.4783000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01299

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentitol

> <Precursor_SMILES>
OCC(O)C(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

> <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0684

$$$$
BTM01300
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)

> <InChIKey>
JYHTXGIHRGIQLX-UHFFFAOYSA-N

> <SMILES>
O(C(C(O)CO)C(O)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O8S

> <Major_Isotope_Mass>
232.025288344

> <ALogP>
-2.4783000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01300

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentitol

> <Precursor_SMILES>
OCC(O)C(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

> <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0684

$$$$
BTM01301
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    5.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H12O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)

> <InChIKey>
KPDSGASJKGAXBV-UHFFFAOYSA-N

> <SMILES>
OC(C(O)CO)C(OS(O)(=O)=O)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H12O8S

> <Major_Isotope_Mass>
232.025288344

> <ALogP>
-2.4783000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01301

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentitol

> <Precursor_SMILES>
OCC(O)C(O)C(O)CO

> <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

> <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
152.0684

$$$$
BTM01302
  CDK     01272321382D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.7394   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    2.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    5.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    4.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0291    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5423   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    3.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3373    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    3.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    4.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    5.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    5.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    3.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    6.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267    7.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    8.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038    6.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    8.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    5.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    2.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 16  2  0  0  0  0 
  4 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H34N5O9S/c1-4-6-11(3)20(5-2)18(33)25-21(35,26-19(20)34)36-10-13(16(30)23-9-15(28)29)24-14(27)8-7-12(22)17(31)32/h11-13H,4-10,22H2,1-3H3,(H,23,30)(H,24,27)(H,28,29)(H,31,32)(H2,25,26,33,34,35)

> <InChIKey>
UIANQAISNFNEFT-UHFFFAOYSA-N

> <SMILES>
O=C1NC(=O)(NC(C1(C(CCC)C)CC)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H34N5O9S

> <Major_Isotope_Mass>
532.207723668

> <ALogP>
-3.869600000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01302

> <Reaction>
GSH-conjugation of carboxamidic acid

> <Reaction_ID>
BTMR0227

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentobarbital

> <Precursor_SMILES>
CCCC(C)C1(CC)C(=O)NC(O)=NC1=O

> <Precursor_InChI>
InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <Precursor_InChIKey>
WEXRUCMBJFQVBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
226.1317

$$$$
BTM01303
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8804    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6945    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  9 15  1  0  0  0  0 
 16 11  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O9/c1-2-3-6-9-25-17(24)10-7-4-5-8-11(10)26-18-14(21)12(19)13(20)15(27-18)16(22)23/h4-5,7-8,12-15,18-21H,2-3,6,9H2,1H3,(H,22,23)

> <InChIKey>
UBIFHZINZHFUGC-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O9

> <Major_Isotope_Mass>
384.142032348

> <ALogP>
-1.1508999999999985

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01303

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pentyl 2-hydroxybenzoate

> <Precursor_SMILES>
CCCCCOC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3

> <Precursor_InChIKey>
RANVDUNFZBMTBK-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01304
  CDK     01272321382D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.6122    2.8771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363    4.0571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5795    2.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4133    1.7488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7930   -0.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0430   -1.4594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0325    1.3169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7025    0.3527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295    0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159    1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8332   -0.8577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    0.2490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.8449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -3.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -1.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -3.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -4.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -5.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -2.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -6.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -7.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H9F9O12/c13-8(14,7(27)29-6-3(24)1(22)2(23)4(28-6)5(25)26)30-9(15)10(16,31-11(17,18)19)33-12(20,21)32-9/h1-4,6,22-24H,(H,25,26)

> <InChIKey>
AZBJPJRKZJRGPI-UHFFFAOYSA-N

> <SMILES>
FC1(F)OC(F)(OC(F)(F)F)C(O1)(F)OC(F)(F)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H9F9O12

> <Major_Isotope_Mass>
515.995029708

> <ALogP>
4.399799999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01304

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluoro(2-[5-methoxy-1,3-dioxolan-4-yloxy]acetic acid)

> <Precursor_SMILES>
OC(=O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF9O6/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3/h(H,16,17)

> <Precursor_InChIKey>
CJAXBZSIMAURNW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
339.9629

$$$$
BTM01305
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.7966   -2.9482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -4.7820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -4.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   -3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -4.3715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -2.4080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -4.3071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -4.3071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.3242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    0.0907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -1.3423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    5.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    4.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964    3.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    2.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H4F9NO7/c9-4(10,3(21)18-1-2(19)20)22-5(11)6(12,23-7(13,14)15)25-8(16,17)24-5/h1H2,(H,18,21)(H,19,20)

> <InChIKey>
RPKMKLBKJMHZOX-UHFFFAOYSA-N

> <SMILES>
FC1(F)OC(F)(OC(F)(F)F)C(O1)(F)OC(F)(F)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H4F9NO7

> <Major_Isotope_Mass>
396.984405448

> <ALogP>
5.365400000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01305

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluoro(2-[5-methoxy-1,3-dioxolan-4-yloxy]acetic acid)

> <Precursor_SMILES>
OC(=O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF9O6/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3/h(H,16,17)

> <Precursor_InChIKey>
CJAXBZSIMAURNW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
339.9629

$$$$
BTM01306
  CDK     01272321382D

 32 32  0  0  1  0  0  0  0  0999 V2000
    1.1309    7.5847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    6.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    5.0312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    6.9314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    5.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2795    6.1703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    4.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    5.9266    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924    5.9199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    2.8673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526    2.8740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    6.2652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305    3.3539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    5.0206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    4.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022    1.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149    4.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    6.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135   -0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -0.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H9F11O9/c13-8(10(16,17)18,32-12(22,23)9(14,15)11(19,20)21)7(29)31-6-3(26)1(24)2(25)4(30-6)5(27)28/h1-4,6,24-26H,(H,27,28)/t1?,2?,3?,4?,6?,8-/m0/s1

> <InChIKey>
OLTCMINKESJUKB-DZPCMVORSA-N

> <SMILES>
FC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H9F11O9

> <Major_Isotope_Mass>
506.00709228799997

> <ALogP>
1.7426999999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01306

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluoro-2-methyl-3-oxahexanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)/t2-/m0/s1

> <Precursor_InChIKey>
CSEBNABAWMZWIF-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.9750

$$$$
BTM01307
  CDK     01272321382D

 24 23  0  0  1  0  0  0  0  0999 V2000
    7.1864   -1.3300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.3300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -0.0905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6734   -3.2605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -4.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -4.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -3.6595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -1.9895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.6595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -1.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
  5 18  1  6  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H4F11NO4/c9-4(6(12,13)14,3(23)20-1-2(21)22)24-8(18,19)5(10,11)7(15,16)17/h1H2,(H,20,23)(H,21,22)/t4-/m0/s1

> <InChIKey>
GERWXCFKFHYAID-BYPYZUCNSA-N

> <SMILES>
FC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H4F11NO4

> <Major_Isotope_Mass>
386.99646802800004

> <ALogP>
2.7083000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01307

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluoro-2-methyl-3-oxahexanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)/t2-/m0/s1

> <Precursor_InChIKey>
CSEBNABAWMZWIF-REOHCLBHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
329.9750

$$$$
BTM01308
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.0841    7.1345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    7.1278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    5.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    6.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    7.3641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    7.3574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    5.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    4.3048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    4.3115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017    5.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619    4.5344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    4.5411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    6.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    5.6778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    7.5847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715    7.5780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    3.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    5.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    5.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    3.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    2.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321    5.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9337    5.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    5.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149    7.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H9F11O10/c13-8(14,32-11(20,21)12(22,23)33-10(18,19)9(15,16)17)7(29)31-6-3(26)1(24)2(25)4(30-6)5(27)28/h1-4,6,24-26H,(H,27,28)

> <InChIKey>
WCBHRNACTLIUEH-UHFFFAOYSA-N

> <SMILES>
FC(F)(OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H9F11O10

> <Major_Isotope_Mass>
522.002006908

> <ALogP>
2.728699999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01308

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluoro-3,6-dioxaoctanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF11O4/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11/h(H,18,19)

> <Precursor_InChIKey>
HDLFODOGTBJVKF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
345.9699

$$$$
BTM01309
  CDK     01272321382D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.5448   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731   -1.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099    0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8080    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8080    1.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0042    0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7051   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7051   -2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4061    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H4F11NO5/c9-4(10,3(23)20-1-2(21)22)24-7(16,17)8(18,19)25-6(14,15)5(11,12)13/h1H2,(H,20,23)(H,21,22)

> <InChIKey>
NASRPNYJTFCJDX-UHFFFAOYSA-N

> <SMILES>
FC(F)(OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H4F11NO5

> <Major_Isotope_Mass>
402.99138264799996

> <ALogP>
3.6943

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01309

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluoro-3,6-dioxaoctanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF11O4/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11/h(H,18,19)

> <Precursor_InChIKey>
HDLFODOGTBJVKF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
345.9699

$$$$
BTM01310
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.9081   -0.8321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -2.7233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -2.7300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.2309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.5576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    2.0846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    0.4113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    0.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    2.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    5.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    5.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    7.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    5.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    5.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H9F7O8/c11-8(12,9(13,14)10(15,16)17)7(23)25-6-3(20)1(18)2(19)4(24-6)5(21)22/h1-4,6,18-20H,(H,21,22)

> <InChIKey>
PNCDATNRWVHJSK-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H9F7O8

> <Major_Isotope_Mass>
390.018564788

> <ALogP>
0.039299999999999946

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01310

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluorobutanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

> <Precursor_InChIKey>
YPJUNDFVDDCYIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
213.9864

$$$$
BTM01311
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    8.9151    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.2605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -1.4095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H4F7NO3/c7-4(8,3(17)14-1-2(15)16)5(9,10)6(11,12)13/h1H2,(H,14,17)(H,15,16)

> <InChIKey>
UHIYNOUHGFJFHL-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H4F7NO3

> <Major_Isotope_Mass>
271.007940528

> <ALogP>
1.0049000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01311

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluorobutanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

> <Precursor_InChIKey>
YPJUNDFVDDCYIH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
213.9864

$$$$
BTM01312
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.9275    6.2652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305    3.3539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    5.0206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    2.8673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526    2.8740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    6.1680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    6.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    2.8791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.8858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    4.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    5.9384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    5.9317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    4.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022    1.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149    4.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    6.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135   -0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -0.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H9F11O8/c13-8(14,9(15,16)10(17,18)11(19,20)12(21,22)23)7(29)31-6-3(26)1(24)2(25)4(30-6)5(27)28/h1-4,6,24-26H,(H,27,28)

> <InChIKey>
YPBMKLGJHFYDIX-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H9F11O8

> <Major_Isotope_Mass>
490.01217766800005

> <ALogP>
1.0225

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01312

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluorohexanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

> <Precursor_InChIKey>
PXUULQAPEKKVAH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
313.9800

$$$$
BTM01313
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   11.9289    1.2600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9289   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4061    0.0205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419   -1.6495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5940   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8793    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509    1.1491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -2.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.9091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H4F11NO3/c9-4(10,3(23)20-1-2(21)22)5(11,12)6(13,14)7(15,16)8(17,18)19/h1H2,(H,20,23)(H,21,22)

> <InChIKey>
OBTLMFGPIFDUQQ-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H4F11NO3

> <Major_Isotope_Mass>
371.00155340799995

> <ALogP>
1.9881000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01313

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Perfluorohexanoic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

> <Precursor_InChIKey>
PXUULQAPEKKVAH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
313.9800

$$$$
BTM01314
  CDK     01272321382D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.1788    1.0920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    2.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -4.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -5.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -7.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -7.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -9.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -9.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -7.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -7.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -7.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    2.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -7.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -7.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -7.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547  -10.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558  -10.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558  -11.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568  -10.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -7.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538   -7.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -5.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 15 21  1  0  0  0  0 
  7 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 25 31  1  0  0  0  0 
 11 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H29N2O12S2/c1-15-6-10-19(11-7-15)42(36,37)29(25-23(32)21(30)22(31)24(40-25)26(33)34)27(35)28-17-4-3-5-18(14-17)41-43(38,39)20-12-8-16(2)9-13-20/h3-14,21-25,29-32H,1-2H3,(H,28,35)(H,33,34)

> <InChIKey>
ZOZBAPVEIAZHST-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OC1=CC(NC(=O)[NH](S(=O)(=O)C2=CC=C(C)C=C2)C3OC(C(O)C(O)C3O)C(O)=O)=CC=C1)C4=CC=C(C)C=C4

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H29N2O12S2

> <Major_Isotope_Mass>
637.116191368

> <ALogP>
2.880600000000003

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01314

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pergafast 201

> <Precursor_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=CC(OS(=O)(=O)C2=CC=C(C)C=C2)=C1

> <Precursor_InChI>
InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24)

> <Precursor_InChIKey>
HEVGMYPGMWZOBU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
460.0762

$$$$
BTM01315
  CDK     01272321382D

 45 49  0  0  0  0  0  0  0  0999 V2000
    4.0998   -2.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    1.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -2.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -4.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -5.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -5.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -7.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -7.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -6.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -5.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -5.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -6.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -4.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -5.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -6.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118   -8.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -5.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795   -4.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350   -3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -9.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -8.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 25 33  1  0  0  0  0 
 34  1  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  1  0  0  0  0 
 34 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C35H43N3O7/c1-33(2,3)19-34(4,5)21-17-22(35(6,7)20-13-9-8-10-14-20)29(25(18-21)38-36-23-15-11-12-16-24(23)37-38)44-32-28(41)26(39)27(40)30(45-32)31(42)43/h8-18,26-28,30,32,39-41H,19H2,1-7H3,(H,42,43)

> <InChIKey>
XYHGWXBDROILJH-UHFFFAOYSA-N

> <SMILES>
O(C1=C(N2N=C3C=CC=CC3=N2)C=C(C(CC(C)(C)C)(C)C)C=C1C(C4=CC=CC=C4)(C)C)C5OC(C(O)C(O)C5O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C35H43N3O7

> <Major_Isotope_Mass>
617.310100716

> <ALogP>
6.478599999999998

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01315

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenol, 2-(2H-benzotriazol-2-yl)-6-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-

> <Precursor_SMILES>
CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C(=C1)C(C)(C)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C29H35N3O/c1-27(2,3)19-28(4,5)21-17-22(29(6,7)20-13-9-8-10-14-20)26(33)25(18-21)32-30-23-15-11-12-16-24(23)31-32/h8-18,33H,19H2,1-7H3

> <Precursor_InChIKey>
UZUNCLSDTUBVCN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
441.2780

$$$$
BTM01316
  CDK     01272321382D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.0998   -2.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996    4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908    3.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002   -2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5469    0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1367    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   -3.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -5.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -3.8981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -4.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -2.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 26 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 25 33  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 37  2  0  0  0  0 
 35  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C29H35N3O4S/c1-27(2,3)19-28(4,5)21-17-22(29(6,7)20-13-9-8-10-14-20)26(36-37(33,34)35)25(18-21)32-30-23-15-11-12-16-24(23)31-32/h8-18H,19H2,1-7H3,(H,33,34,35)

> <InChIKey>
UPRJXUDTXQMIKP-UHFFFAOYSA-N

> <SMILES>
O(C1=C(N2N=C3C=CC=CC3=N2)C=C(C(CC(C)(C)C)(C)C)C=C1C(C4=CC=CC=C4)(C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C29H35N3O4S

> <Major_Isotope_Mass>
521.2348276

> <ALogP>
7.888000000000001

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01316

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenol, 2-(2H-benzotriazol-2-yl)-6-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-

> <Precursor_SMILES>
CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C(=C1)C(C)(C)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C29H35N3O/c1-27(2,3)19-28(4,5)21-17-22(29(6,7)20-13-9-8-10-14-20)26(33)25(18-21)32-30-23-15-11-12-16-24(23)31-32/h8-18,33H,19H2,1-7H3

> <Precursor_InChIKey>
UZUNCLSDTUBVCN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
441.2780

$$$$
BTM01317
  CDK     01272321382D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    3.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 13  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13-16,18-21H,1-3,6-7H2,(H,22,23)

> <InChIKey>
NIEVCEBKMZGOBZ-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC=C1)C2CCCCC2)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24O7

> <Major_Isotope_Mass>
352.152203108

> <ALogP>
-0.9268999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01317

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenol, 2-cyclohexyl-

> <Precursor_SMILES>
OC1=C(C=CC=C1)C1CCCCC1

> <Precursor_InChI>
InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2

> <Precursor_InChIKey>
MVRPPTGLVPEMPI-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
176.1201

$$$$
BTM01318
  CDK     01272321382D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.6953    2.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    4.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    5.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    5.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3977    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    6.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    8.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657    7.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580    5.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    5.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    4.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    5.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    4.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    5.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    2.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    1.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    7.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    7.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
  3 22  1  0  0  0  0 
 23  1  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H32O8/c1-14-12-16(6-8-18(14)27)26(10-4-3-5-11-26)17-7-9-19(15(2)13-17)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6-9,12-13,20-23,25,27-30H,3-5,10-11H2,1-2H3,(H,31,32)

> <InChIKey>
UTYCDEGUSANFIO-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(C2(C3=CC(=C(O)C=C3)C)CCCCC2)C=C1)C)C4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H32O8

> <Major_Isotope_Mass>
472.209717984

> <ALogP>
1.1296000000000015

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01318

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenol, 4,4'-cyclohexylidenebis[2-methyl-

> <Precursor_SMILES>
CC1=C(O)C=CC(=C1)C1(CCCCC1)C1=CC(C)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C20H24O2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13,21-22H,3-5,10-11H2,1-2H3

> <Precursor_InChIKey>
SVOBELCYOCEECO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
296.1776

$$$$
BTM01319
  CDK     01272321382D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.5108   -0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997   -1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    4.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    2.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8413   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.7262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  6 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
  3 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H24O5S/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(15(2)13-17)25-26(22,23)24/h6-9,12-13,21H,3-5,10-11H2,1-2H3,(H,22,23,24)

> <InChIKey>
RWIQJLQXQOAALS-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(C2(C3=CC(=C(O)C=C3)C)CCCCC2)C=C1)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H24O5S

> <Major_Isotope_Mass>
376.134444868

> <ALogP>
2.539

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01319

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Phenol, 4,4'-cyclohexylidenebis[2-methyl-

> <Precursor_SMILES>
CC1=C(O)C=CC(=C1)C1(CCCCC1)C1=CC(C)=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C20H24O2/c1-14-12-16(6-8-18(14)21)20(10-4-3-5-11-20)17-7-9-19(22)15(2)13-17/h6-9,12-13,21-22H,3-5,10-11H2,1-2H3

> <Precursor_InChIKey>
SVOBELCYOCEECO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
296.1776

$$$$
BTM01320
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9123    1.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    1.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828    5.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14O10/c15-7-8(16)10(12(20)21)23-14(9(7)17)24-13(22)6-4-2-1-3-5(6)11(18)19/h1-4,7-10,14-17H,(H,18,19)(H,20,21)

> <InChIKey>
NOGJYTICSYLNJS-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14O10

> <Major_Isotope_Mass>
342.058696648

> <ALogP>
-0.7447999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01320

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phthalic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1C(O)=O

> <Precursor_InChI>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0266

$$$$
BTM01321
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.9653    3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    2.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H9NO5/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(15)16/h1-4H,5H2,(H,11,14)(H,12,13)(H,15,16)

> <InChIKey>
AAZNMGBBGJBDFW-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=C(C(=O)NCC(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H9NO5

> <Major_Isotope_Mass>
223.048072388

> <ALogP>
0.2208

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01321

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Phthalic acid

> <Precursor_SMILES>
OC(=O)C1=CC=CC=C1C(O)=O

> <Precursor_InChI>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0266

$$$$
BTM01322
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
    4.2639   -2.3825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -3.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -4.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -5.4857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -5.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -3.1102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362   -1.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992    1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0691    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5366    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5359    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    4.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0047    2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0053    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5358   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0677   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031   -2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4714    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4881    3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9581    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4273    5.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8973    5.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4328    6.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099    8.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406    6.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9445    7.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9547    2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4239    3.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4821    1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 17 25  1  0  0  0  0 
 13 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 10 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H21N3O11S2/c27-15-16(28)18(20(31)32)36-22(17(15)29)37-21(33)14-4-2-1-3-13(14)19(30)25-11-5-7-12(8-6-11)39(34,35)26-23-24-9-10-38-23/h1-10,15-18,22,27-29H,(H,24,26)(H,25,30)(H,31,32)

> <InChIKey>
OMSQATWZMOCDQB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC=1SC=CN1)C2=CC=C(NC(=O)C3=C(C(=O)OC4OC(C(O)C(O)C4O)C(O)=O)C=CC=C3)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H21N3O11S2

> <Major_Isotope_Mass>
579.061750492

> <ALogP>
0.337199999999999

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01322

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phthalylsulfathiazole

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <Precursor_InChI>
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

> <Precursor_InChIKey>
PBMSWVPMRUJMPE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
403.0296

$$$$
BTM01323
  CDK     01272321382D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.2191   -2.5921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696   -4.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042   -2.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1520   -0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7599    0.5110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2478    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2654   -1.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7515   -2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860   -4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -3.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -5.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -6.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -6.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -7.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -9.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -6.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484   -1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136   -0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6087    3.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471    1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146    1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 17 25  1  0  0  0  0 
 13 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 10 27  1  0  0  0  0 
  4 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H22N3O11S2/c27-15-16(28)18(22(33)34)37-20(17(15)29)26(23-24-9-10-38-23)39(35,36)12-7-5-11(6-8-12)25-19(30)13-3-1-2-4-14(13)21(31)32/h1-10,15-18,20,26-29H,(H,25,30)(H,31,32)(H,33,34)

> <InChIKey>
MWHPBGYBYBBDOI-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C=1SC=CN1)C2OC(C(O)C(O)C2O)C(O)=O)C3=CC=C(NC(=O)C4=C(C(=O)O)C=CC=C4)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H22N3O11S2

> <Major_Isotope_Mass>
580.0695755240001

> <ALogP>
0.18849999999999917

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01323

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Phthalylsulfathiazole

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <Precursor_InChI>
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

> <Precursor_InChIKey>
PBMSWVPMRUJMPE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
403.0296

$$$$
BTM01324
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   12.4928    1.1793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7870   -0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6737    0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087    2.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0348    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2448    2.5963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4548    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4948    0.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9507    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    0.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    4.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3297    3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -2.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -0.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  2  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 17 24  1  0  0  0  0 
 13 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 10 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H16N4O6S2/c24-16(25)11-21-17(26)14-3-1-2-4-15(14)18(27)22-12-5-7-13(8-6-12)31(28,29)23-19-20-9-10-30-19/h1-10H,11H2,(H,20,23)(H,21,26)(H,22,27)(H,24,25)

> <InChIKey>
PNWFGJAMWZRUDU-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC=1SC=CN1)C2=CC=C(NC(=O)C3=C(C(=O)NCC(O)=O)C=CC=C3)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H16N4O6S2

> <Major_Isotope_Mass>
460.05112623199994

> <ALogP>
1.3027999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01324

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Phthalylsulfathiazole

> <Precursor_SMILES>
OC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <Precursor_InChI>
InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

> <Precursor_InChIKey>
PBMSWVPMRUJMPE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
403.0296

$$$$
BTM01325
  CDK     01272321382D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -5.4631   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2642   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642    0.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5631    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7558    1.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0522    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0358   -1.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    3.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    2.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  1  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  1  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 18  1  1  0  0  0 
 10 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 23  1  1  0  0  0 
  5 24  1  1  0  0  0 
  5 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  2 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 12  1  0  0  0  0 
 33 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H36O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h5,7,9,14-16,18-22,24,28,30,32-34H,3-4,6,8,10-11H2,1-2H3,(H,35,36)/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

> <InChIKey>
VFMPTCASJYYHQS-PERRNBCPSA-N

> <SMILES>
O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC5OC(C(C(C5O)O)O)C(O)=O)(C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H36O11

> <Major_Isotope_Mass>
536.225761972

> <ALogP>
-2.502400000000002

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01325

> <Reaction>
17-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0163

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Prednisolone

> <Precursor_SMILES>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <Precursor_InChI>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <Precursor_InChIKey>
OIGNJSKKLXVSLS-VWUMJDOOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
360.1936

$$$$
BTM01326
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
    6.4960   -0.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    6.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    6.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    8.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    9.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    5.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    1.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    3.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    2.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955    5.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  6  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31N3O9S/c1-3-4-5-6-12-9-15(26)20(19(34-2)18(12)30)35-11-14(21(31)24-10-17(28)29)25-16(27)8-7-13(23)22(32)33/h9,13-14H,3-8,10-11,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)

> <InChIKey>
XHLYVZIYJOGARV-UHFFFAOYSA-N

> <SMILES>
O=C1C(OC)=C(C(=O)C=C1CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31N3O9S

> <Major_Isotope_Mass>
513.178100572

> <ALogP>
-4.256100000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01326

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0228

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Primin

> <Precursor_SMILES>
CCCCCC1=CC(=O)C=C(OC)C1=O

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

> <Precursor_InChIKey>
WLWIMKWZMGJRBS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01327
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.4700   -4.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -6.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -7.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -9.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -7.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -5.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -4.6876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -2.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -2.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    1.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -3.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -6.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4181   -5.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -3.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H31N3O9S/c1-3-4-5-6-12-19(30)16(34-2)9-15(26)20(12)35-11-14(21(31)24-10-18(28)29)25-17(27)8-7-13(23)22(32)33/h9,13-14H,3-8,10-11,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)

> <InChIKey>
GPAOWIHTNUCFPN-UHFFFAOYSA-N

> <SMILES>
O=C1C(OC)=CC(=O)C(=C1CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H31N3O9S

> <Major_Isotope_Mass>
513.178100572

> <ALogP>
-4.256100000000002

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01327

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0228

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Primin

> <Precursor_SMILES>
CCCCCC1=CC(=O)C=C(OC)C1=O

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

> <Precursor_InChIKey>
WLWIMKWZMGJRBS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01328
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
    6.4960   -0.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    5.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    1.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    3.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    2.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955    5.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    6.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    6.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    8.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    9.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H33N3O9S/c1-3-4-5-6-12-9-15(26)20(19(34-2)18(12)30)35-11-14(21(31)24-10-17(28)29)25-16(27)8-7-13(23)22(32)33/h9,13-14,26,30H,3-8,10-11,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)

> <InChIKey>
BSEAQZJTZBZQAL-UHFFFAOYSA-N

> <SMILES>
OC1=C(OC)C(=C(O)C=C1CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H33N3O9S

> <Major_Isotope_Mass>
515.193750636

> <ALogP>
-2.0622999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01328

> <Reaction>
GSH-conjugation of quinone

> <Reaction_ID>
BTMR0232

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Primin

> <Precursor_SMILES>
CCCCCC1=CC(=O)C=C(OC)C1=O

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

> <Precursor_InChIKey>
WLWIMKWZMGJRBS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01329
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.4700   -4.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -6.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -7.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -9.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -7.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -4.6876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -5.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -3.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -6.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4181   -5.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191   -3.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -2.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -2.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    1.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H33N3O9S/c1-3-4-5-6-12-19(30)16(34-2)9-15(26)20(12)35-11-14(21(31)24-10-18(28)29)25-17(27)8-7-13(23)22(32)33/h9,13-14,26,30H,3-8,10-11,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)

> <InChIKey>
PONUECAKWRSJEX-UHFFFAOYSA-N

> <SMILES>
OC=1C(OC)=CC(O)=C(C1CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H33N3O9S

> <Major_Isotope_Mass>
515.193750636

> <ALogP>
-2.0622999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01329

> <Reaction>
GSH-conjugation of quinone

> <Reaction_ID>
BTMR0232

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Primin

> <Precursor_SMILES>
CCCCCC1=CC(=O)C=C(OC)C1=O

> <Precursor_InChI>
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

> <Precursor_InChIKey>
WLWIMKWZMGJRBS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.1099

$$$$
BTM01330
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.9678    5.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082    3.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    4.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996    3.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O9/c1-11(2-12,3-13)4-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h2,5-8,10,13-16H,3-4H2,1H3,(H,17,18)

> <InChIKey>
CHFRNEHFPPFXJL-UHFFFAOYSA-N

> <SMILES>
O=CC(CO)(COC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O9

> <Major_Isotope_Mass>
294.095082156

> <ALogP>
-2.4622999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01330

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Propanal, 3-hydroxy-2-(hydroxymethyl)-2-methyl-

> <Precursor_SMILES>
CC(CO)(CO)C=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-5(2-6,3-7)4-8/h2,7-8H,3-4H2,1H3

> <Precursor_InChIKey>
CBIFNLUPCWCNQT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM01331
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.7942    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.4095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O6S/c1-5(2-6,3-7)4-11-12(8,9)10/h2,7H,3-4H2,1H3,(H,8,9,10)

> <InChIKey>
ZJMSRLUXKBRSSW-UHFFFAOYSA-N

> <SMILES>
O=CC(CO)(COS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O6S

> <Major_Isotope_Mass>
198.01980903999998

> <ALogP>
-0.8663999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01331

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Propanal, 3-hydroxy-2-(hydroxymethyl)-2-methyl-

> <Precursor_SMILES>
CC(CO)(CO)C=O

> <Precursor_InChI>
InChI=1S/C5H10O3/c1-5(2-6,3-7)4-8/h2,7-8H,3-4H2,1H3

> <Precursor_InChIKey>
CBIFNLUPCWCNQT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
118.0629

$$$$
BTM01332
  CDK     01272321382D

 19 19  0  0  1  0  0  0  0  0999 V2000
    4.2273   -1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6241    0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H16O9/c1-3(9(16)17-2)18-10-6(13)4(11)5(12)7(19-10)8(14)15/h3-7,10-13H,1-2H3,(H,14,15)/t3-,4?,5?,6?,7?,10?/m0/s1

> <InChIKey>
XIINLMYBJSDKJG-JWZGEMOWSA-N

> <SMILES>
O=C(OC)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H16O9

> <Major_Isotope_Mass>
280.079432092

> <ALogP>
-2.1996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01332

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Propanoic acid, 2-hydroxy-, methyl ester, (2S)-

> <Precursor_SMILES>
COC(=O)[C@H](C)O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m0/s1

> <Precursor_InChIKey>
LPEKGGXMPWTOCB-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM01333
  CDK     01272321382D

 11 10  0  0  1  0  0  0  0  0999 V2000
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H8O6S/c1-3(4(5)9-2)10-11(6,7)8/h3H,1-2H3,(H,6,7,8)/t3-/m0/s1

> <InChIKey>
KJAKOKNDUSMPCB-VKHMYHEASA-N

> <SMILES>
O=C(OC)[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H8O6S

> <Major_Isotope_Mass>
184.00415897599999

> <ALogP>
-0.6037000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01333

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Propanoic acid, 2-hydroxy-, methyl ester, (2S)-

> <Precursor_SMILES>
COC(=O)[C@H](C)O

> <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m0/s1

> <Precursor_InChIKey>
LPEKGGXMPWTOCB-VKHMYHEASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
104.0473

$$$$
BTM01334
  CDK     01272321382D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -2.2783    4.3804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    5.5328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    6.2873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    6.2963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8780    5.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    4.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    6.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    6.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162    5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    7.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    4.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761    5.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    4.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861    3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0764    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734    3.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0846    5.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3861    6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673    7.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    1.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  6  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 20  8  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H33O10PS2/c1-9(2)6-25-29(30,26-7-10(3)4)31-8-11(5)17(24)28-18-14(21)12(19)13(20)15(27-18)16(22)23/h9-15,18-21H,6-8H2,1-5H3,(H,22,23)/t11-,12?,13?,14?,15?,18?/m0/s1

> <InChIKey>
STJBNTJLBBFOLB-XZELYNGVSA-N

> <SMILES>
S=P(SC[C@@H](C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C)(OCC(C)C)OCC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H33O10PS2

> <Major_Isotope_Mass>
504.125275886

> <ALogP>
0.7919999999999978

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01334

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Propanoic acid, 3-[[bis(2-methylpropoxy)phosphinothioyl]thio]-2-methyl-

> <Precursor_SMILES>
CC(C)COP(=S)(OCC(C)C)SCC(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C12H25O4PS2/c1-9(2)6-15-17(18,16-7-10(3)4)19-8-11(5)12(13)14/h9-11H,6-8H2,1-5H3,(H,13,14)/t11-/m0/s1

> <Precursor_InChIKey>
NPRQLWMILWHEDI-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
328.0931

$$$$
BTM01335
  CDK     01272321382D

 23 22  0  0  1  0  0  0  0  0999 V2000
    6.1603    1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    3.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  1  1  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  6  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H28NO5PS2/c1-10(2)7-19-21(22,20-8-11(3)4)23-9-12(5)14(18)15-6-13(16)17/h10-12H,6-9H2,1-5H3,(H,15,18)(H,16,17)/t12-/m0/s1

> <InChIKey>
VMGQRLOCDRDANS-LBPRGKRZSA-N

> <SMILES>
S=P(SC[C@@H](C(=O)NCC(O)=O)C)(OCC(C)C)OCC(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H28NO5PS2

> <Major_Isotope_Mass>
385.114651626

> <ALogP>
1.7575999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01335

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Propanoic acid, 3-[[bis(2-methylpropoxy)phosphinothioyl]thio]-2-methyl-

> <Precursor_SMILES>
CC(C)COP(=S)(OCC(C)C)SCC(C)C(O)=O

> <Precursor_InChI>
InChI=1S/C12H25O4PS2/c1-9(2)6-15-17(18,16-7-10(3)4)19-8-11(5)12(13)14/h9-11H,6-8H2,1-5H3,(H,13,14)/t11-/m0/s1

> <Precursor_InChIKey>
NPRQLWMILWHEDI-NSHDSACASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
328.0931

$$$$
BTM01336
  CDK     01272321382D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -2.6272    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0343    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    7.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O9/c1-3-4-19-11(18)5(2)20-12-8(15)6(13)7(14)9(21-12)10(16)17/h5-9,12-15H,3-4H2,1-2H3,(H,16,17)/t5-,6?,7?,8?,9?,12?/m0/s1

> <InChIKey>
LWHMENJQOYTTLP-OUMWRCECSA-N

> <SMILES>
O=C(OCCC)[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O9

> <Major_Isotope_Mass>
308.11073222

> <ALogP>
-2.526999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01336

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Propyl (2S)-2-hydroxypropanoate

> <Precursor_SMILES>
CCCOC(=O)[C@H](C)O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

> <Precursor_InChIKey>
ILVGAIQLOCKNQA-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM01337
  CDK     01272321382D

 13 12  0  0  1  0  0  0  0  0999 V2000
    5.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O6S/c1-3-4-11-6(7)5(2)12-13(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/t5-/m0/s1

> <InChIKey>
IFEQZICPSNLLRB-YFKPBYRVSA-N

> <SMILES>
O=C(OCCC)[C@@H](OS(O)(=O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O6S

> <Major_Isotope_Mass>
212.03545910399998

> <ALogP>
-0.9311000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01337

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Propyl (2S)-2-hydroxypropanoate

> <Precursor_SMILES>
CCCOC(=O)[C@H](C)O

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

> <Precursor_InChIKey>
ILVGAIQLOCKNQA-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM01338
  CDK     01272321382D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.2981    6.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    4.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    3.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    3.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    1.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483    3.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453    4.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    6.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    6.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    6.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 11  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)

> <InChIKey>
HVFINIMQRFKIPD-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H20O9

> <Major_Isotope_Mass>
356.11073222

> <ALogP>
-0.5748999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01338

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Propylparaben

> <Precursor_SMILES>
CCCOC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

> <Precursor_InChIKey>
QELSKZZBTMNZEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0786

$$$$
BTM01339
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.9126    3.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -0.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -0.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    1.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    0.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)

> <InChIKey>
WEKBGFBWJOHXKR-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H12O6S

> <Major_Isotope_Mass>
260.035459104

> <ALogP>
0.8345

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01339

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Propylparaben

> <Precursor_SMILES>
CCCOC(=O)C1=CC=C(O)C=C1

> <Precursor_InChI>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

> <Precursor_InChIKey>
QELSKZZBTMNZEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
180.0786

$$$$
BTM01340
  CDK     01272321382D

 40 44  0  0  1  0  0  0  0  0999 V2000
    5.9036    6.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    4.5570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0928    5.3070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0569    6.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6908    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0928    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    3.0570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6369    1.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    0.9551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0353    1.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    1.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5011   -0.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1270   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -1.1392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1058   -0.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3157   -1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    3.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9855    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1418    5.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8918    4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    6.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    7.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    4.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    3.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    5.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  1  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  1  0  0  0  0 
  4 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 22  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H38O14/c1-9-6-26(7-10(2)25(4-5-25)24(3,36)20(26)12(9)27)40-23-18(33)14(29)13(28)11(38-23)8-37-22-17(32)15(30)16(31)19(39-22)21(34)35/h7,9,11,13-20,22-23,28-33,36H,4-6,8H2,1-3H3,(H,34,35)/t9-,11-,13-,14+,15?,16?,17?,18-,19?,20-,22?,23+,24+,26-/m1/s1

> <InChIKey>
GSIFGPYHRLJNRO-RSPGPDERSA-N

> <SMILES>
O=C1[C@@H]2[C@](O)(C3(C(C)=C[C@]2(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)COC5OC(C(O)=O)C(C(C5O)O)O)C[C@H]1C)CC3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H38O14

> <Major_Isotope_Mass>
574.2261558959999

> <ALogP>
-3.8246000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01340

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ptaquiloside

> <Precursor_SMILES>
[H][C@]12C(=O)[C@H](C)C[C@@]1(O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C1(CC1)[C@@]2(C)O

> <Precursor_InChI>
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

> <Precursor_InChIKey>
GPHSJPVUEZFIDE-YVPLJZHISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
398.1940

$$$$
BTM01341
  CDK     01272321382D

 40 44  0  0  1  0  0  0  0  0999 V2000
    3.8190   11.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    9.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    9.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0082   10.2120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9723   11.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5523    6.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    5.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9507    6.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    6.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4165    4.6616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0424    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    3.7657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0212    4.3788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2311    3.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    2.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    6.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    7.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    8.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9009    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0572   10.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8072    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   11.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    4.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  1  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  1  0  0  0  0 
  4 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 20  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H38O14/c1-9-6-26(7-10(2)25(4-5-25)24(3,36)20(26)12(9)28)40-23-17(33)18(13(29)11(8-27)37-23)38-22-16(32)14(30)15(31)19(39-22)21(34)35/h7,9,11,13-20,22-23,27,29-33,36H,4-6,8H2,1-3H3,(H,34,35)/t9-,11-,13-,14?,15?,16?,17-,18+,19?,20-,22?,23+,24+,26-/m1/s1

> <InChIKey>
XDHVFSVQPUUDJQ-ZZCQUQNJSA-N

> <SMILES>
O=C1[C@@H]2[C@](O)(C3(C(C)=C[C@]2(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)OC5OC(C(O)=O)C(C(C5O)O)O)CO)C[C@H]1C)CC3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H38O14

> <Major_Isotope_Mass>
574.226155896

> <ALogP>
-3.8246000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01341

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ptaquiloside

> <Precursor_SMILES>
[H][C@]12C(=O)[C@H](C)C[C@@]1(O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C1(CC1)[C@@]2(C)O

> <Precursor_InChI>
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

> <Precursor_InChIKey>
GPHSJPVUEZFIDE-YVPLJZHISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
398.1940

$$$$
BTM01342
  CDK     01272321382D

 40 44  0  0  1  0  0  0  0  0999 V2000
    8.2208    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    3.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0807    2.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2297    1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    3.7141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3389    3.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    5.2412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6169    6.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    7.8459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5303    8.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9287    9.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    6.7964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2475    5.4021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3609    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    6.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    9.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   10.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    6.0224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5807    7.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    7.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    7.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    8.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    5.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    5.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    4.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    2.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    4.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  1  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  1  0  0  0  0 
  4 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 19  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H38O14/c1-9-6-26(7-10(2)25(4-5-25)24(3,36)20(26)12(9)28)40-23-19(15(31)13(29)11(8-27)37-23)39-22-17(33)14(30)16(32)18(38-22)21(34)35/h7,9,11,13-20,22-23,27,29-33,36H,4-6,8H2,1-3H3,(H,34,35)/t9-,11-,13-,14?,15+,16?,17?,18?,19-,20-,22?,23+,24+,26-/m1/s1

> <InChIKey>
BSADDKZRCLQGBY-RAOLGJMNSA-N

> <SMILES>
O=C1[C@@H]2[C@](O)(C3(C(C)=C[C@]2(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4OC5OC(C(O)=O)C(C(C5O)O)O)O)CO)C[C@H]1C)CC3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H38O14

> <Major_Isotope_Mass>
574.226155896

> <ALogP>
-3.8246000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01342

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ptaquiloside

> <Precursor_SMILES>
[H][C@]12C(=O)[C@H](C)C[C@@]1(O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C1(CC1)[C@@]2(C)O

> <Precursor_InChI>
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

> <Precursor_InChIKey>
GPHSJPVUEZFIDE-YVPLJZHISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
398.1940

$$$$
BTM01343
  CDK     01272321382D

 40 44  0  0  1  0  0  0  0  0999 V2000
    3.6715    8.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    6.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    5.4285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3463    4.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8479    5.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.4111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0833    3.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610    4.1077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6435    5.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198    6.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2174    5.3271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5914    5.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    3.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6586    3.2212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4895    1.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1896    7.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    8.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    6.6160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9125    7.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    3.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    6.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8756    0.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2945    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8421    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6367    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1665    5.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3385    7.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3890    4.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7671    5.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2090    3.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4116    2.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 12 11  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 17 20  1  6  0  0  0 
 14 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  6  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  1  0  0  0  0 
  4 28  1  6  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 16  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H38O14/c1-9-6-26(7-10(2)25(4-5-25)24(3,36)20(26)12(9)28)40-23-17(33)15(31)18(11(8-27)37-23)38-22-16(32)13(29)14(30)19(39-22)21(34)35/h7,9,11,13-20,22-23,27,29-33,36H,4-6,8H2,1-3H3,(H,34,35)/t9-,11-,13?,14?,15-,16?,17-,18-,19?,20-,22?,23+,24+,26-/m1/s1

> <InChIKey>
YYQSUTSJTNWOJN-OLIRVARASA-N

> <SMILES>
O=C1[C@@H]2[C@](O)(C3(C(C)=C[C@]2(O[C@@H]4O[C@@H]([C@@H](OC5OC(C(O)=O)C(C(C5O)O)O)[C@@H]([C@H]4O)O)CO)C[C@H]1C)CC3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H38O14

> <Major_Isotope_Mass>
574.2261558959999

> <ALogP>
-3.8246000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01343

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ptaquiloside

> <Precursor_SMILES>
[H][C@]12C(=O)[C@H](C)C[C@@]1(O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C1(CC1)[C@@]2(C)O

> <Precursor_InChI>
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

> <Precursor_InChIKey>
GPHSJPVUEZFIDE-YVPLJZHISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
398.1940

$$$$
BTM01344
  CDK     01272321382D

 40 44  0  0  1  0  0  0  0  0999 V2000
    2.4396    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -1.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0468   -2.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5240   -2.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.1090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9216   -2.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -1.8374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816   -0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.5597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5558   -0.0416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7638    0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -1.5377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4984   -2.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6612   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009   -2.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406    2.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8059    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    3.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752   -2.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090   -0.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  1  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  1  0  0  0  0 
  4 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34  5  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H38O14/c1-9-6-26(40-22-17(33)14(30)13(29)11(8-27)37-22)7-10(2)25(4-5-25)24(3,20(26)12(9)28)39-23-18(34)15(31)16(32)19(38-23)21(35)36/h7,9,11,13-20,22-23,27,29-34H,4-6,8H2,1-3H3,(H,35,36)/t9-,11-,13-,14+,15?,16?,17-,18?,19?,20-,22+,23?,24+,26-/m1/s1

> <InChIKey>
ITJBLWYBWQRGGF-XWZLCXKOSA-N

> <SMILES>
O=C1[C@@H]2[C@](OC3OC(C(O)=O)C(C(C3O)O)O)(C4(C(C)=C[C@]2(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)C[C@H]1C)CC4)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H38O14

> <Major_Isotope_Mass>
574.2261558959999

> <ALogP>
-3.8246000000000024

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01344

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Ptaquiloside

> <Precursor_SMILES>
[H][C@]12C(=O)[C@H](C)C[C@@]1(O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C1(CC1)[C@@]2(C)O

> <Precursor_InChI>
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

> <Precursor_InChIKey>
GPHSJPVUEZFIDE-YVPLJZHISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
398.1940

$$$$
BTM01345
  CDK     01272321382D

 32 35  0  0  1  0  0  0  0  0999 V2000
    3.3093    7.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    5.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    5.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4985    6.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4626    7.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    3.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0426    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4410    2.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.9688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9068    0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4673   -0.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5114    0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7214   -0.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    2.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    4.5378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3912    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5475    6.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    7.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    3.1358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    4.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  1  0  0  0 
 12 11  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  6  0  0  0 
 17 20  1  1  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 27  1  0  0  0  0 
  4 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H30O11S/c1-9-6-20(7-10(2)19(4-5-19)18(3,25)16(20)12(9)21)31-17-15(24)14(23)13(22)11(30-17)8-29-32(26,27)28/h7,9,11,13-17,22-25H,4-6,8H2,1-3H3,(H,26,27,28)/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

> <InChIKey>
CXTOOJFPMUJYSF-YVPLJZHISA-N

> <SMILES>
O=C1[C@@H]2[C@](O)(C3(C(C)=C[C@]2(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)COS(O)(=O)=O)C[C@H]1C)CC3)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H30O11S

> <Major_Isotope_Mass>
478.15088278

> <ALogP>
-2.2287

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01345

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Ptaquiloside

> <Precursor_SMILES>
[H][C@]12C(=O)[C@H](C)C[C@@]1(O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C1(CC1)[C@@]2(C)O

> <Precursor_InChI>
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

> <Precursor_InChIKey>
GPHSJPVUEZFIDE-YVPLJZHISA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
398.1940

$$$$
BTM01346
  CDK     01272321382D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.5511   -0.3665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -1.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -1.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    0.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -4.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -5.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    4.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    5.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    0.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4692   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7708   -2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1697   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1758   -4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492   -1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7664    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0661   -0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7651    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 10 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
  7 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 23 26  1  0  0  0  0 
 16 27  1  0  0  0  0 
  9 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
  6 29  2  0  0  0  0 
 30 27  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H18O16S3/c23-17-18(24)20(21(26)27)38-22(19(17)25)37-11-5-12(39(28,29)30)8-3-4-10-14(41(34,35)36)6-13(40(31,32)33)9-2-1-7(11)15(8)16(9)10/h1-6,17-20,22-25H,(H,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)

> <InChIKey>
VIFMMKUDGYULPJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(O)C=1C=2C3=C4C(C(S(=O)(=O)O)=CC(=C4C=CC3=C(C1)S(=O)(=O)O)OC5OC(C(O)C(O)C5O)C(O)=O)=CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H18O16S3

> <Major_Isotope_Mass>
633.9756974960001

> <ALogP>
-0.037800000000000944

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01346

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyranine

> <Precursor_SMILES>
OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)

> <Precursor_InChIKey>
OBJOZRVSMLPASY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
457.9436

$$$$
BTM01347
  CDK     01272321382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.7465   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    1.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    6.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    4.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    3.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    4.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    1.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    4.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    5.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 10  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H12N2O6/c12-4-5(13)7(9(15)16)17-8(6(4)14)11-3-1-2-10-11/h1-8,12-14H,(H,15,16)

> <InChIKey>
AYMXCQGTZFQGSZ-UHFFFAOYSA-N

> <SMILES>
N=1N(C=CC1)C2C(C(O)C(C(O2)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H12N2O6

> <Major_Isotope_Mass>
244.06953610399998

> <ALogP>
-1.5733000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01347

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyrazole

> <Precursor_SMILES>
N1C=CC=N1

> <Precursor_InChI>
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

> <Precursor_InChIKey>
WTKZEGDFNFYCGP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
68.03744

$$$$
BTM01348
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.9267    1.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    4.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    5.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    7.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    4.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    5.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    4.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    5.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    4.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    7.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    1.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    0.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    4.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722   -1.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741   -1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H14O14/c17-7-8(18)10(14(26)27)29-16(9(7)19)30-15(28)6-2-4(12(22)23)3(11(20)21)1-5(6)13(24)25/h1-2,7-10,16-19H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)

> <InChIKey>
LTTZMBXJTCJBHO-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H14O14

> <Major_Isotope_Mass>
430.038355128

> <ALogP>
-1.5173999999999999

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01348

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyromellitic acid

> <Precursor_SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <Precursor_InChIKey>
CYIDZMCFTVVTJO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0062

$$$$
BTM01349
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H9NO9/c14-8(15)3-13-9(16)4-1-6(11(19)20)7(12(21)22)2-5(4)10(17)18/h1-2H,3H2,(H,13,16)(H,14,15)(H,17,18)(H,19,20)(H,21,22)

> <InChIKey>
JBHWGWSBSYEIBW-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H9NO9

> <Major_Isotope_Mass>
311.02773086800005

> <ALogP>
-0.5518000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01349

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Pyromellitic acid

> <Precursor_SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O

> <Precursor_InChI>
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <Precursor_InChIKey>
CYIDZMCFTVVTJO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
254.0062

$$$$
BTM01350
  CDK     01272321382D

 50 54  0  0  0  0  0  0  0  0999 V2000
  -12.9942   -3.9732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0321   -2.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9604   -2.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -4.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3961   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0957   -4.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7980   -3.9636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359   -2.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7643   -2.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.5402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761    0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -0.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    2.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    2.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -6.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -6.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4928   -6.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2918   -4.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    5.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    8.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    8.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 18 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 15 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 33  1  0  0  0  0 
 24 34  2  0  0  0  0 
 12 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 10 37  1  0  0  0  0 
  1 38  1  0  0  0  0 
 27 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 39 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C28H26N2O17S3/c31-21-14-6-1-2-7-15(14)22(32)19-18(21)16(29-12-4-3-5-13(10-12)48(38,39)9-8-46-50(43,44)45)11-17(49(40,41)42)20(19)30-27-25(35)23(33)24(34)26(47-27)28(36)37/h1-7,10-11,23-27,29-30,33-35H,8-9H2,(H,36,37)(H,40,41,42)(H,43,44,45)

> <InChIKey>
UOJDWUPKRHBXLQ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OCCS(=O)(=O)C1=CC(NC2=C3C(=O)C4=C(C=CC=C4)C(C3=C(NC5OC(C(O)C(O)C5O)C(O)=O)C(=C2)S(=O)(=O)O)=O)=CC=C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C28H26N2O17S3

> <Major_Isotope_Mass>
758.0393603719999

> <ALogP>
0.823600000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01350

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Reactive Blue 19 parent

> <Precursor_SMILES>
NC1=C(C=C(NC2=CC(=CC=C2)S(=O)(=O)CCOS(O)(=O)=O)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)

> <Precursor_InChIKey>
VGPIJNLQDSYRBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
582.0072

$$$$
BTM01351
  CDK     01272321382D

 41 44  0  0  0  0  0  0  0  0999 V2000
  -12.9942   -3.9732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0321   -2.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9604   -2.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6937   -4.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3961   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0957   -4.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7980   -3.9636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359   -2.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7643   -2.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -3.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.5402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761    0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -0.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    2.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -6.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -6.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4928   -6.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2918   -4.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 18 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 15 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  2  0  0  0  0 
 30 33  1  0  0  0  0 
 24 34  2  0  0  0  0 
 12 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 10 37  1  0  0  0  0 
  1 38  1  0  0  0  0 
 27 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H20N2O12S3/c1-13(27)25-22-19(40(32,33)34)12-18(20-21(22)24(29)17-8-3-2-7-16(17)23(20)28)26-14-5-4-6-15(11-14)39(30,31)10-9-38-41(35,36)37/h2-8,11-12,26H,9-10H2,1H3,(H,25,27)(H,32,33,34)(H,35,36,37)

> <InChIKey>
UHLAXVGHCNQKHE-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(OCCS(=O)(=O)C1=CC(NC2=C3C(=O)C4=C(C=CC=C4)C(C3=C(NC(=O)C)C(=C2)S(=O)(=O)O)=O)=CC=C1)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H20N2O12S3

> <Major_Isotope_Mass>
624.01783708

> <ALogP>
2.2921000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01351

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Reactive Blue 19 parent

> <Precursor_SMILES>
NC1=C(C=C(NC2=CC(=CC=C2)S(=O)(=O)CCOS(O)(=O)=O)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34)

> <Precursor_InChIKey>
VGPIJNLQDSYRBZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
582.0072

$$$$
BTM01352
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -4.3999    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0100   -3.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    3.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0200    4.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    5.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    6.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   12.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   10.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   10.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    9.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    8.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    7.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    8.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    7.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    9.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   10.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   10.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   12.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 14 19  1  1  0  0  0 
 13 20  1  1  0  0  0 
 13 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 22  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H33NO12/c1-3-12-8-11(2)24(33,10-35-22-18(28)16(26)17(27)19(37-22)20(29)30)23(32)34-9-13-4-6-25-7-5-14(15(13)25)36-21(12)31/h3-4,11,14-19,22,26-28,33H,5-10H2,1-2H3,(H,29,30)/b12-3-/t11-,14-,15-,16?,17?,18?,19?,22?,24-/m1/s1

> <InChIKey>
YPCOSSJXWJJRPL-MMSCXPBVSA-N

> <SMILES>
O=C\1O[C@H]2[C@@H]3N(CC=C3COC([C@@]([C@@H](C/C1=C/C)C)(O)COC4OC(C(O)=O)C(C(C4O)O)O)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H33NO12

> <Major_Isotope_Mass>
527.200275496

> <ALogP>
-1.9231000000000027

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01352

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Retrorsine

> <Precursor_SMILES>
C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1

> <Precursor_InChIKey>
BCJMNZRQJAVDLD-CQRYIUNCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01353
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
    9.7489   -0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2746   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326   -1.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8659   -2.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5733   -3.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    1.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    3.2478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9679    3.3672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3168    2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    4.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    5.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    3.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -4.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    8.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    7.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    8.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    6.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    9.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    8.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   10.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 14 19  1  6  0  0  0 
 13 20  1  6  0  0  0 
 13 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 20  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H33NO12/c1-3-12-8-11(2)24(10-26,37-22-18(29)16(27)17(28)19(36-22)20(30)31)23(33)34-9-13-4-6-25-7-5-14(15(13)25)35-21(12)32/h3-4,11,14-19,22,26-29H,5-10H2,1-2H3,(H,30,31)/b12-3-/t11-,14-,15-,16?,17?,18?,19?,22?,24-/m1/s1

> <InChIKey>
QASBZXWCPPUISM-MMSCXPBVSA-N

> <SMILES>
O=C\1O[C@H]2[C@@H]3N(CC=C3COC([C@@]([C@@H](C/C1=C/C)C)(OC4OC(C(O)=O)C(C(C4O)O)O)CO)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H33NO12

> <Major_Isotope_Mass>
527.200275496

> <ALogP>
-1.9231000000000027

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01353

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Retrorsine

> <Precursor_SMILES>
C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1

> <Precursor_InChIKey>
BCJMNZRQJAVDLD-CQRYIUNCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01354
  CDK     01272321382D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -4.3999    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0100   -3.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    3.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0200    4.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    5.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    6.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    8.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    7.6180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    8.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    7.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 14 19  1  1  0  0  0 
 13 20  1  1  0  0  0 
 13 21  1  6  0  0  0 
 21 22  1  0  0  0  0 
 12 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H25NO9S/c1-3-12-8-11(2)18(22,10-27-29(23,24)25)17(21)26-9-13-4-6-19-7-5-14(15(13)19)28-16(12)20/h3-4,11,14-15,22H,5-10H2,1-2H3,(H,23,24,25)/b12-3-/t11-,14-,15-,18-/m1/s1

> <InChIKey>
ZTAGNRJEVOPFEI-CQRYIUNCSA-N

> <SMILES>
O=C\1O[C@H]2[C@@H]3N(CC=C3COC([C@@]([C@@H](C/C1=C/C)C)(O)COS(O)(=O)=O)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H25NO9S

> <Major_Isotope_Mass>
431.12500238000007

> <ALogP>
-0.32720000000000227

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01354

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Retrorsine

> <Precursor_SMILES>
C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1

> <Precursor_InChIKey>
BCJMNZRQJAVDLD-CQRYIUNCSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01355
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7100   -1.2100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -1.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942   -2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -2.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080    2.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    3.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14NO9S/c15-7-8(16)10(13(19)20)23-12(9(7)17)14-11(18)5-3-1-2-4-6(5)24(14,21)22/h1-4,7-10,12,14-17H,(H,19,20)

> <InChIKey>
OSFYDHAQBULWRD-UHFFFAOYSA-N

> <SMILES>
S1(=O)(=O)[NH](C(=O)C2=C1C=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14NO9S

> <Major_Isotope_Mass>
360.038927028

> <ALogP>
-1.3963

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01355

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Saccharin

> <Precursor_SMILES>
O=C1NS(=O)(=O)C2=C1C=CC=C2

> <Precursor_InChI>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <Precursor_InChIKey>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
182.9990

$$$$
BTM01356
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.6175    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    4.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
 11  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

> <InChIKey>
JSCWDKKMLIQCMR-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O9

> <Major_Isotope_Mass>
314.063782028

> <ALogP>
-0.4985000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01356

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Salicylic acid

> <Precursor_SMILES>
OC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM01357
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2900   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    4.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    4.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    4.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    2.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)

> <InChIKey>
IXVVXKRKCLJCKA-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(O)C=CC=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14O9

> <Major_Isotope_Mass>
314.063782028

> <ALogP>
-0.4985000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01357

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Salicylic acid

> <Precursor_SMILES>
OC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM01358
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.6518    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  3  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <InChIKey>
ONJSZLXSECQROL-UHFFFAOYSA-N

> <SMILES>
O=C(C1=C(O)C=CC=C1)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H9NO4

> <Major_Isotope_Mass>
195.053157768

> <ALogP>
0.46709999999999974

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01358

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Salicylic acid

> <Precursor_SMILES>
OC(=O)C1=C(O)C=CC=C1

> <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <Precursor_InChIKey>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
138.0316

$$$$
BTM01359
  CDK     01272321382D

 34 38  0  0  1  0  0  0  0  0999 V2000
    4.5716    5.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    4.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4076    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    3.9867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3138    5.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1520    6.9052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0576    5.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352    6.6761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3852    5.3771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1352    6.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    3.6366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2726    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726   -0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735    4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    8.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    8.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    8.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    5.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    3.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    2.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371    3.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    5.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    6.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  6  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 11 13  1  6  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 22  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H29NO10/c1-24-13-7-11(8-14(24)19-18(13)33-19)32-22(30)12(10-5-3-2-4-6-10)9-31-23-17(27)15(25)16(26)20(34-23)21(28)29/h2-6,11-20,23,25-27H,7-9H2,1H3,(H,28,29)/t11-,12-,13-,14+,15?,16?,17?,18-,19+,20?,23?/m1/s1

> <InChIKey>
NIZFCRZRBBERQF-QQGPJNNTSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)[C@H]3[C@@H]2O3)[C@@H](C4=CC=CC=C4)COC5OC(C(O)=O)C(C(C5O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H29NO10

> <Major_Isotope_Mass>
479.17914612799996

> <ALogP>
-1.521600000000002

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01359

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Scopolamine

> <Precursor_SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

> <Precursor_InChIKey>
STECJAGHUSJQJN-FWXGHANASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
303.1470

$$$$
BTM01360
  CDK     01272321382D

 26 29  0  0  1  0  0  0  0  0999 V2000
    1.7051    3.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    5.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    6.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    5.3797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1309    6.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    5.7796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0371    4.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7809    3.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    3.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1086    4.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8586    3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    6.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0041    7.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    9.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   10.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    9.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    5.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    6.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2003    6.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    5.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654    4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  6  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 11 13  1  6  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H21NO7S/c1-18-13-7-11(8-14(18)16-15(13)25-16)24-17(19)12(9-23-26(20,21)22)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3,(H,20,21,22)/t11-,12-,13-,14+,15-,16+/m1/s1

> <InChIKey>
QKNFXMVSZMSZRA-FWXGHANASA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)[C@H]3[C@@H]2O3)[C@@H](C4=CC=CC=C4)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H21NO7S

> <Major_Isotope_Mass>
383.10387301200007

> <ALogP>
0.0743000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01360

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Scopolamine

> <Precursor_SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

> <Precursor_InChIKey>
STECJAGHUSJQJN-FWXGHANASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
303.1470

$$$$
BTM01361
  CDK     01272321382D

 42 44  0  0  1  0  0  0  0  0999 V2000
    2.5998    4.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    4.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    2.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3483    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    0.6700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0083    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    0.6700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3517    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4002   -1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    6.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0017    7.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    8.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    7.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    8.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -1.8526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -5.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -7.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -7.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -8.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436  -10.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392  -10.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047  -12.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003  -12.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425  -13.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -4.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -5.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -8.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -7.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  6  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H38N4O10S/c1-31-19-9-15(41-27(40)16(12-32)14-5-3-2-4-6-14)10-20(31)24(23(19)36)42-13-18(25(37)29-11-22(34)35)30-21(33)8-7-17(28)26(38)39/h2-6,15-20,23-24,32,36H,7-13,28H2,1H3,(H,29,37)(H,30,33)(H,34,35)(H,38,39)/t15-,16-,17?,18?,19-,20+,23-,24?/m1/s1

> <InChIKey>
DHKJNHBQUVLGKH-DCAOLDESSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)C([C@@H]2O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)[C@@H](C3=CC=CC=C3)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H38N4O10S

> <Major_Isotope_Mass>
610.230864416

> <ALogP>
-2.8492000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01361

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Scopolamine

> <Precursor_SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

> <Precursor_InChIKey>
STECJAGHUSJQJN-FWXGHANASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
303.1470

$$$$
BTM01362
  CDK     01272321382D

 42 44  0  0  1  0  0  0  0  0999 V2000
    2.5981    3.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3500    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -0.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3500    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7500   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.5700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    8.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    7.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.8109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -4.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -6.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -7.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -8.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -9.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256  -10.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184  -11.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143  -11.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335  -13.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294  -13.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105  -14.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -5.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -4.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -6.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054   -8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -8.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  7  8  1  0  0  0  0 
  9  7  1  6  0  0  0 
  9 10  1  0  0  0  0 
  4 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 12  1  0  0  0  0 
 11 13  1  6  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H38N4O10S/c1-31-19-9-15(41-27(40)16(12-32)14-5-3-2-4-6-14)10-20(31)24(23(19)36)42-13-18(25(37)29-11-22(34)35)30-21(33)8-7-17(28)26(38)39/h2-6,15-20,23-24,32,36H,7-13,28H2,1H3,(H,29,37)(H,30,33)(H,34,35)(H,38,39)/t15-,16+,17?,18?,19-,20+,23-,24?/m0/s1

> <InChIKey>
DHKJNHBQUVLGKH-GJDKLWGBSA-N

> <SMILES>
O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)[C@@H](C2SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O)[C@@H](C3=CC=CC=C3)CO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H38N4O10S

> <Major_Isotope_Mass>
610.230864416

> <ALogP>
-2.8492000000000006

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01362

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Scopolamine

> <Precursor_SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

> <Precursor_InChIKey>
STECJAGHUSJQJN-FWXGHANASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
303.1470

$$$$
BTM01363
  CDK     01272321382D

 36 39  0  0  1  0  0  0  0  0999 V2000
    9.3585   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422   -1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -1.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4755   -2.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1829   -3.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    3.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5775    3.6465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9264    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    8.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    7.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    8.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    6.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    9.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    8.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   10.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 14 19  1  6  0  0  0 
 13 20  1  6  0  0  0 
 13 21  1  1  0  0  0 
 12 22  2  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 20  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H33NO11/c1-4-12-9-11(2)24(3,36-22-18(28)16(26)17(27)19(35-22)20(29)30)23(32)33-10-13-5-7-25-8-6-14(15(13)25)34-21(12)31/h4-5,11,14-19,22,26-28H,6-10H2,1-3H3,(H,29,30)/b12-4-/t11-,14-,15-,16?,17?,18?,19?,22?,24-/m1/s1

> <InChIKey>
LYXYKBFWDJOOIS-LCAYDOAHSA-N

> <SMILES>
O=C\1O[C@H]2[C@@H]3N(CC=C3COC([C@@]([C@@H](C/C1=C/C)C)(OC4OC(C(O)=O)C(C(C4O)O)O)C)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H33NO11

> <Major_Isotope_Mass>
511.20536087600004

> <ALogP>
-1.0348999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01363

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Senecionine

> <Precursor_SMILES>
[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C\C(=C\C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1

> <Precursor_InChIKey>
HKODIGSRFALUTA-JTLQZVBZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
335.1732

$$$$
BTM01364
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
    9.3585   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422   -1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -1.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4755   -2.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1829   -3.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -5.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    3.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5775    3.6465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9264    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    8.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    7.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    8.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    6.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    9.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    8.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   10.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 15 20  1  6  0  0  0 
 14 21  1  6  0  0  0 
 14 22  1  1  0  0  0 
 13 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 21  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  CHG  1   6   1
M  CHG  1   7  -1
M  END
> <InChI>
InChI=1S/C24H33NO12/c1-4-12-9-11(2)24(3,37-22-18(28)16(26)17(27)19(36-22)20(29)30)23(32)34-10-13-5-7-25(33)8-6-14(15(13)25)35-21(12)31/h4-5,11,14-19,22,26-28H,6-10H2,1-3H3,(H,29,30)/b12-4-/t11-,14-,15-,16?,17?,18?,19?,22?,24-,25?/m1/s1

> <InChIKey>
NPKZTSDTZCSOTO-WLCODQIKSA-N

> <SMILES>
O=C\1O[C@H]2[C@@H]3[N+]([O-])(CC=C3COC([C@@]([C@@H](C/C1=C/C)C)(OC4OC(C(O)=O)C(C(C4O)O)O)C)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H33NO12

> <Major_Isotope_Mass>
527.200275496

> <ALogP>
-1.4399999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01364

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Senecionine N-oxide

> <Precursor_SMILES>
[H][C@]12CCN3(=O)CC=C(COC(=O)[C@](C)(O)[C@H](C)C\C(=C\C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

> <Precursor_InChIKey>
PLGBHVNNYDZWGZ-GPUZEBNTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01365
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -4.3999    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0100   -3.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    3.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0200    4.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4300    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    5.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -5.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -6.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -7.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736   -7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -4.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -9.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -9.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -9.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 15 20  1  1  0  0  0 
 14 21  1  1  0  0  0 
 14 22  1  6  0  0  0 
 13 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
  7 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C24H33NO12/c1-4-12-9-11(2)24(3,33)23(32)34-10-13-5-7-25(8-6-14(15(13)25)35-21(12)31)37-22-18(28)16(26)17(27)19(36-22)20(29)30/h4-5,11,14-19,22,26-28,33H,6-10H2,1-3H3/p+1/b12-4-/t11-,14-,15-,16?,17?,18?,19?,22?,24-,25?/m1/s1

> <InChIKey>
MOGCRVBSQXMDAM-WLCODQIKSA-O

> <SMILES>
O=C\1O[C@H]2[C@@H]3[N+](OC4OC(C(O)C(O)C4O)C(O)=O)(CC=C3COC([C@@]([C@@H](C/C1=C/C)C)(O)C)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H34NO12

> <Major_Isotope_Mass>
528.2081005279999

> <ALogP>
-2.9523

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01365

> <Reaction>
O-Glucuronidation of N-oxide

> <Reaction_ID>
BTMR0184

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Senecionine N-oxide

> <Precursor_SMILES>
[H][C@]12CCN3(=O)CC=C(COC(=O)[C@](C)(O)[C@H](C)C\C(=C\C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

> <Precursor_InChIKey>
PLGBHVNNYDZWGZ-GPUZEBNTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
351.1681

$$$$
BTM01366
  CDK     01272321382D

 36 39  0  0  1  0  0  0  0  0999 V2000
    9.3585   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422   -1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -1.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4755   -2.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1829   -3.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    3.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5775    3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    8.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    7.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    8.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    6.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    9.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    8.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   10.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 14 19  2  0  0  0  0 
 13 20  1  6  0  0  0 
 13 21  1  1  0  0  0 
 12 22  2  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 20  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H31NO11/c1-4-12-9-11(2)24(3,36-22-18(28)16(26)17(27)19(35-22)20(29)30)23(32)33-10-13-5-7-25-8-6-14(15(13)25)34-21(12)31/h4-5,14-19,22,26-28H,2,6-10H2,1,3H3,(H,29,30)/b12-4-/t14-,15-,16?,17?,18?,19?,22?,24-/m1/s1

> <InChIKey>
RHOXAEQETOPYEG-ARJRKKLDSA-N

> <SMILES>
O=C\1O[C@H]2[C@@H]3N(CC=C3COC([C@@](C(C/C1=C/C)=C)(OC4OC(C(O)=O)C(C(C4O)O)O)C)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H31NO11

> <Major_Isotope_Mass>
509.18971081200004

> <ALogP>
-0.5214000000000004

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01366

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Seneciphylline

> <Precursor_SMILES>
C\C=C1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <Precursor_InChI>
InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1

> <Precursor_InChIKey>
FCEVNJIUIMLVML-QPSVUOIXSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
333.1576

$$$$
BTM01367
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
    9.3585   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422   -1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -1.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4755   -2.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1829   -3.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -5.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    3.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5775    3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675    3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    8.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    7.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    8.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    6.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    9.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    8.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   10.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 15 20  2  0  0  0  0 
 14 21  1  6  0  0  0 
 14 22  1  1  0  0  0 
 13 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 21  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  CHG  1   6   1
M  CHG  1   7  -1
M  END
> <InChI>
InChI=1S/C24H31NO12/c1-4-12-9-11(2)24(3,37-22-18(28)16(26)17(27)19(36-22)20(29)30)23(32)34-10-13-5-7-25(33)8-6-14(15(13)25)35-21(12)31/h4-5,14-19,22,26-28H,2,6-10H2,1,3H3,(H,29,30)/b12-4+/t14-,15-,16?,17?,18?,19?,22?,24-,25?/m1/s1

> <InChIKey>
BPVPXWQTZMCNSH-QYSNAOIYSA-N

> <SMILES>
O=C\1O[C@H]2[C@@H]3[N+]([O-])(CC=C3COC([C@@](C(C/C1=C\C)=C)(OC4OC(C(O)=O)C(C(C4O)O)O)C)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H31NO12

> <Major_Isotope_Mass>
525.184625432

> <ALogP>
-0.9265000000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01367

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Seneciphylline N-oxide

> <Precursor_SMILES>
[H][C@]12CCN3(=O)CC=C(COC(=O)[C@](C)(O)C(=C)C\C(=C/C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1

> <Precursor_InChIKey>
COHUFMBRBUPZPA-HPHFTHPTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
349.1525

$$$$
BTM01368
  CDK     01272321382D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -4.3999    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -1.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0100   -3.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    3.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0200    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    5.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    5.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -5.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -6.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -7.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736   -7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -4.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -9.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -9.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -9.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 15 20  2  0  0  0  0 
 14 21  1  1  0  0  0 
 14 22  1  6  0  0  0 
 13 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 25  1  0  0  0  0 
  7 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
M  CHG  1   6   1
M  END
> <InChI>
InChI=1S/C24H31NO12/c1-4-12-9-11(2)24(3,33)23(32)34-10-13-5-7-25(8-6-14(15(13)25)35-21(12)31)37-22-18(28)16(26)17(27)19(36-22)20(29)30/h4-5,14-19,22,26-28,33H,2,6-10H2,1,3H3/p+1/b12-4+/t14-,15-,16?,17?,18?,19?,22?,24-,25?/m1/s1

> <InChIKey>
WTPRZANWGPMUOO-QYSNAOIYSA-O

> <SMILES>
O=C\1O[C@H]2[C@@H]3[N+](OC4OC(C(O)C(O)C4O)C(O)=O)(CC=C3COC([C@@](C(C/C1=C\C)=C)(O)C)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H32NO12

> <Major_Isotope_Mass>
526.192450464

> <ALogP>
-2.4388000000000005

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01368

> <Reaction>
O-Glucuronidation of N-oxide

> <Reaction_ID>
BTMR0184

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Seneciphylline N-oxide

> <Precursor_SMILES>
[H][C@]12CCN3(=O)CC=C(COC(=O)[C@](C)(O)C(=C)C\C(=C/C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1

> <Precursor_InChIKey>
COHUFMBRBUPZPA-HPHFTHPTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
349.1525

$$$$
BTM01369
  CDK     01272321382D

 36 39  0  0  1  0  0  0  0  0999 V2000
    9.3585   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422   -1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -1.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4755   -2.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1829   -3.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    3.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5775    3.6465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9264    2.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7708    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    4.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   10.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    8.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    7.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    8.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    6.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    6.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    9.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    8.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   10.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  6  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 15 18  1  1  0  0  0 
 14 19  1  6  0  0  0 
 13 20  1  6  0  0  0 
 13 21  1  1  0  0  0 
 12 22  2  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 20  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 28 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H33NO11/c1-10-11(2)21(31)34-14-6-8-25-7-5-13(15(14)25)9-33-23(32)24(4,12(10)3)36-22-18(28)16(26)17(27)19(35-22)20(29)30/h5,10,12,14-19,22,26-28H,2,6-9H2,1,3-4H3,(H,29,30)/t10-,12+,14+,15+,16?,17?,18?,19?,22?,24+/m0/s1

> <InChIKey>
JYVJWRVEJKPNNU-LCASOSSUSA-N

> <SMILES>
O=C1O[C@H]2[C@@H]3N(CC=C3COC([C@@]([C@@H]([C@H](C1=C)C)C)(OC4OC(C(O)=O)C(C(C4O)O)O)C)=O)CC2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H33NO11

> <Major_Isotope_Mass>
511.20536087600004

> <ALogP>
-1.4224999999999979

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01369

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Senecivernine

> <Precursor_SMILES>
[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@]([H])(C)[C@@]([H])(C)C(=C)C(=O)O1)[C@]23[H]

> <Precursor_InChI>
InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1

> <Precursor_InChIKey>
FLUOSFVUPTUYEX-QHOAOGIMSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
335.1732

$$$$
BTM01370
  CDK     01272321382D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -1.6898    1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9400    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -3.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -3.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    2.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3100    4.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1900    4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    4.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    5.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    3.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    1.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543    1.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773   -0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1973    1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    3.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    4.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159    4.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    5.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610    3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736    3.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 18 23  1  1  0  0  0 
 17 24  1  1  0  0  0 
 17 25  1  6  0  0  0 
 16 26  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 24  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H35NO12/c1-5-13-10-12(2)25(3,38-23-19(30)17(28)18(29)20(37-23)21(31)32)24(34)35-11-14-6-8-26(4)9-7-15(16(14)27)36-22(13)33/h5-6,12,15,17-20,23,28-30H,7-11H2,1-4H3,(H,31,32)/b13-5-,14-6-/t12-,15-,17?,18?,19?,20?,23?,25-/m1/s1

> <InChIKey>
TUOMATCCVQSQTQ-LJVNUMRRSA-N

> <SMILES>
O=C\1O[C@H]2C(=O)/C(=C\CN(CC2)C)/COC([C@@]([C@@H](C/C1=C/C)C)(OC3OC(C(O)=O)C(C(C3O)O)O)C)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H35NO12

> <Major_Isotope_Mass>
541.21592556

> <ALogP>
-1.252700000000003

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01370

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Senkirkine

> <Precursor_SMILES>
C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O

> <Precursor_InChI>
InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1

> <Precursor_InChIKey>
HPDHKHMHQGCNPE-QLJRNOHWSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
365.1838

$$$$
BTM01371
  CDK     01272321382D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H32N4O10SSi/c1-29-33(30-2,31-3)8-4-7-19-17(28)32-10-12(15(25)20-9-14(23)24)21-13(22)6-5-11(18)16(26)27/h11-12H,4-10,18H2,1-3H3,(H,19,28)(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
RJVYXHCSHUJYSI-UHFFFAOYSA-N

> <SMILES>
[Si](OC)(OC)(OC)CCCNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H32N4O10SSi

> <Major_Isotope_Mass>
512.160840754

> <ALogP>
-2.2201000000000013

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01371

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Silane, (3-isocyanatopropyl)trimethoxy-

> <Precursor_SMILES>
CO[Si](CCCN=C=O)(OC)OC

> <Precursor_InChI>
InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3

> <Precursor_InChIKey>
FMGBDYLOANULLW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
205.0770

$$$$
BTM01372
  CDK     01272321382D

 31 30  0  0  0  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H33N3O9SSi/c1-4-27-31(28-5-2,29-6-3)11-30-10-13(16(24)19-9-15(22)23)20-14(21)8-7-12(18)17(25)26/h12-13H,4-11,18H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

> <InChIKey>
JFQGZLATZBQWOM-UHFFFAOYSA-N

> <SMILES>
C([Si](OCC)(OCC)OCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H33N3O9SSi

> <Major_Isotope_Mass>
483.170677166

> <ALogP>
-0.3218000000000023

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01372

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Silane, (chloromethyl)triethoxy-

> <Precursor_SMILES>
CCO[Si](CCl)(OCC)OCC

> <Precursor_InChI>
InChI=1S/C7H17ClO3Si/c1-4-9-12(7-8,10-5-2)11-6-3/h4-7H2,1-3H3

> <Precursor_InChIKey>
ZDOBWJOCPDIBRZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
212.0635

$$$$
BTM01373
  CDK     01272321382D

 27 26  0  0  0  0  0  0  0  0999 V2000
   18.1865   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -4.5000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   17.8517   -3.3509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   -3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 10 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H25Cl2N3O6SSi/c1-27(15,16)6-2-5-26-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(17)14(24)25/h9-10H,2-8,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

> <InChIKey>
CRIOULXRKSAWKO-UHFFFAOYSA-N

> <SMILES>
Cl[Si](Cl)(CCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H25Cl2N3O6SSi

> <Major_Isotope_Mass>
461.06103841000004

> <ALogP>
-1.0573000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01373

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Silane, dichloro(3-chloropropyl)methyl-

> <Precursor_SMILES>
C[Si](Cl)(Cl)CCCCl

> <Precursor_InChI>
InChI=1S/C4H9Cl3Si/c1-8(6,7)4-2-3-5/h2-4H2,1H3

> <Precursor_InChIKey>
UCJHMXXKIKBHQP-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
189.9539

$$$$
BTM01374
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.9754    2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    2.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    1.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746    6.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246    7.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    7.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    7.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    4.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    4.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    3.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    6.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    7.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    8.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   10.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   11.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   10.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746    8.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2746    8.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246   10.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 14 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H28N8O6S/c1-3-19-15-23-16(20-4-2)25-17(24-15)32-8-10(13(29)21-7-12(27)28)22-11(26)6-5-9(18)14(30)31/h9-10H,3-8,18H2,1-2H3,(H,21,29)(H,22,26)(H,27,28)(H,30,31)(H2,19,20,23,24,25)

> <InChIKey>
UHNCWINLUOHRDR-UHFFFAOYSA-N

> <SMILES>
C1(=NC(=NC(=N1)NCC)NCC)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H28N8O6S

> <Major_Isotope_Mass>
472.18525161599996

> <ALogP>
-1.1903

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01374

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Simazine

> <Precursor_SMILES>
CCNC1=NC(NCC)=NC(Cl)=N1

> <Precursor_InChI>
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <Precursor_InChIKey>
ODCWYMIRDDJXKW-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
201.0781

$$$$
BTM01375
  CDK     01272321382D

 42 48  0  0  1  0  0  0  0  0999 V2000
    5.4681   -0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3113    2.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952    2.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1087    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    1.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5780    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0416   -0.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1599   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4343   -2.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1638   -2.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1638   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -3.8680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0609   -4.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8901    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6590   -6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529   -4.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9685   -3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2725   -4.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2495   -1.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6621   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -2.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9530    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550    0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  1  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 11  9  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12  1  1  1  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 15 25  1  6  0  0  0 
 17 26  1  1  0  0  0 
 16 27  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 21  1  0  0  0  0 
 37 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H51NO8/c1-16-7-12-33(34-15-16)17(2)24-23(42-33)14-22-20-6-5-18-13-19(8-10-31(18,3)21(20)9-11-32(22,24)4)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5,16-17,19-28,30,34-37H,6-15H2,1-4H3,(H,38,39)/t16-,17+,19+,20-,21+,22+,23+,24+,25?,26?,27?,28?,30?,31+,32+,33-/m1/s1

> <InChIKey>
KXJPKQFSKZWUGW-NSLRVNGGSA-N

> <SMILES>
O1[C@@]2(NC[C@H](C)CC2)[C@@H](C)[C@H]3[C@@H]1C[C@H]4[C@H]5[C@@H]([C@@]6(C(C[C@@H](OC7OC(C(C(C7O)O)O)C(O)=O)CC6)=CC5)C)CC[C@]34C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H51NO8

> <Major_Isotope_Mass>
589.361467592

> <ALogP>
-1.6339000000000012

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01375

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Solasodine

> <Precursor_SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2

> <Precursor_InChI>
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <Precursor_InChIKey>
KWVISVAMQJWJSZ-VKROHFNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
413.3293

$$$$
BTM01376
  CDK     01272321382D

 34 39  0  0  1  0  0  0  0  0999 V2000
    2.1693   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5294   -1.8519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -2.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3946   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2274   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -2.7176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7020   -4.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6683   -4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -3.7048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1720   -3.7048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9220   -2.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4220   -2.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1720   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6720   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4220   -2.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9220   -2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -2.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0403   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1720   -1.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6720   -1.1067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    0.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  6  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  1  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 11  9  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12  1  1  1  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 15 25  1  6  0  0  0 
 17 26  1  1  0  0  0 
 16 27  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H43NO5S/c1-16-7-12-27(28-15-16)17(2)24-23(32-27)14-22-20-6-5-18-13-19(33-34(29,30)31)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3,(H,29,30,31)/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <InChIKey>
BODXZALXWJFJSC-VKROHFNGSA-N

> <SMILES>
O1[C@@]2(NC[C@H](C)CC2)[C@@H](C)[C@H]3[C@@H]1C[C@H]4[C@H]5[C@@H]([C@@]6(C(C[C@@H](OS(O)(=O)=O)CC6)=CC5)C)CC[C@]34C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H43NO5S

> <Major_Isotope_Mass>
493.286194476

> <ALogP>
-0.03800000000000181

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01376

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Solasodine

> <Precursor_SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2

> <Precursor_InChI>
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <Precursor_InChIKey>
KWVISVAMQJWJSZ-VKROHFNGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
413.3293

$$$$
BTM01377
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -5.8462    0.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097   -0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5962   -1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -0.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9560   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -2.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1894    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8134    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -6.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -7.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -4.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -3.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -4.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20O9/c1-12(2)19-4-5(21-12)3-18-11-8(15)6(13)7(14)9(20-11)10(16)17/h5-9,11,13-15H,3-4H2,1-2H3,(H,16,17)/t5-,6?,7?,8?,9?,11?/m0/s1

> <InChIKey>
CMTHQSCCCQRDRG-NTNVEVGVSA-N

> <SMILES>
O1C(OC[C@@H]1COC2OC(C(O)=O)C(C(C2O)O)O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20O9

> <Major_Isotope_Mass>
308.11073222

> <ALogP>
-2.317799999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01377

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Solketal

> <Precursor_SMILES>
CC1(C)OCC(CO)O1

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1

> <Precursor_InChIKey>
RNVYQYLELCKWAN-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM01378
  CDK     01272321382D

 13 13  0  0  1  0  0  0  0  0999 V2000
   -3.7963   -2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -4.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -1.6969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9062   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -5.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.4681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H12O6S/c1-6(2)10-3-5(12-6)4-11-13(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9)/t5-/m1/s1

> <InChIKey>
LVOPDLCMCPTNRC-RXMQYKEDSA-N

> <SMILES>
O1C(OC[C@@H]1COS(O)(=O)=O)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H12O6S

> <Major_Isotope_Mass>
212.03545910399998

> <ALogP>
-0.7219000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01378

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Solketal

> <Precursor_SMILES>
CC1(C)OCC(CO)O1

> <Precursor_InChI>
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1

> <Precursor_InChIKey>
RNVYQYLELCKWAN-YFKPBYRVSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
132.0786

$$$$
BTM01379
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.6432   -0.6734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    3.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    3.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -3.6763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    3.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    3.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    3.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    3.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397    0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -0.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    6.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H19N4O8S/c17-8-2-4-9(5-3-8)29(26,27)20(16-18-6-1-7-19-16)14-12(23)10(21)11(22)13(28-14)15(24)25/h1-7,10-14,20-23H,17H2,(H,24,25)

> <InChIKey>
KVAAFKRDQSEQJY-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C1=NC=CC=N1)C2OC(C(O)C(O)C2O)C(O)=O)C3=CC=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H19N4O8S

> <Major_Isotope_Mass>
427.092359568

> <ALogP>
-1.6996999999999993

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01379

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfadiazine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

> <Precursor_InChI>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

> <Precursor_InChIKey>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0524

$$$$
BTM01380
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
   10.3951    3.0021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3591    4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4307    4.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    2.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2931    2.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5931    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5931    4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2931    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931    4.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    4.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    3.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18N4O8S/c21-10-11(22)13(15(24)25)28-14(12(10)23)19-8-2-4-9(5-3-8)29(26,27)20-16-17-6-1-7-18-16/h1-7,10-14,19,21-23H,(H,24,25)(H,17,18,20)

> <InChIKey>
OPQYPXRYZWWRIB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC1=NC=CC=N1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18N4O8S

> <Major_Isotope_Mass>
426.084534536

> <ALogP>
-1.2466999999999997

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01380

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfadiazine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

> <Precursor_InChI>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

> <Precursor_InChIKey>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0524

$$$$
BTM01381
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.4959    1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    2.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)

> <InChIKey>
NJIZUWGMNCUKGU-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC1=NC=CC=N1)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12N4O3S

> <Major_Isotope_Mass>
292.063011244

> <ALogP>
0.2217999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01381

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfadiazine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

> <Precursor_InChI>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

> <Precursor_InChIKey>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0524

$$$$
BTM01381
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.4959    1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    2.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)

> <InChIKey>
NJIZUWGMNCUKGU-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC1=NC=CC=N1)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H12N4O3S

> <Major_Isotope_Mass>
292.063011244

> <ALogP>
0.2217999999999996

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01381

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfadiazine

> <Precursor_SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

> <Precursor_InChI>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

> <Precursor_InChIKey>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
250.0524

$$$$
BTM01382
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.1914   -0.8609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -0.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    2.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    3.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    4.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    3.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    4.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902    2.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063   -3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -4.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -3.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
  4 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H23N4O8S/c1-8-7-9(2)21-18(20-8)22(31(28,29)11-5-3-10(19)4-6-11)16-14(25)12(23)13(24)15(30-16)17(26)27/h3-7,12-16,22-25H,19H2,1-2H3,(H,26,27)

> <InChIKey>
MDJGBEQDPAXBRC-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C1=NC(=CC(=N1)C)C)C2OC(C(O)C(O)C2O)C(O)=O)C3=CC=C(N)C=C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H23N4O8S

> <Major_Isotope_Mass>
455.123659696

> <ALogP>
-0.7048999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01382

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfamethazine

> <Precursor_SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <Precursor_InChI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <Precursor_InChIKey>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.0837

$$$$
BTM01383
  CDK     01272321382D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0962    1.5021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0601    2.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    2.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    0.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9942    0.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9942    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    3.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9942    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5931    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H22N4O8S/c1-8-7-9(2)20-18(19-8)22-31(28,29)11-5-3-10(4-6-11)21-16-14(25)12(23)13(24)15(30-16)17(26)27/h3-7,12-16,21,23-25H,1-2H3,(H,26,27)(H,19,20,22)

> <InChIKey>
NOLVQDWQUMJFMB-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC1=NC(=CC(=N1)C)C)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H22N4O8S

> <Major_Isotope_Mass>
454.115834664

> <ALogP>
-0.2518999999999995

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01383

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfamethazine

> <Precursor_SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <Precursor_InChI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <Precursor_InChIKey>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.0837

$$$$
BTM01384
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.1970    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

> <InChIKey>
LJKAKWDUZRJNPJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC1=NC(=CC(=N1)C)C)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16N4O3S

> <Major_Isotope_Mass>
320.094311372

> <ALogP>
1.2165999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01384

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfamethazine

> <Precursor_SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <Precursor_InChI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <Precursor_InChIKey>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.0837

$$$$
BTM01384
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.1970    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

> <InChIKey>
LJKAKWDUZRJNPJ-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)(NC1=NC(=CC(=N1)C)C)C2=CC=C(NC(=O)C)C=C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H16N4O3S

> <Major_Isotope_Mass>
320.094311372

> <ALogP>
1.2165999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01384

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulfamethazine

> <Precursor_SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <Precursor_InChI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <Precursor_InChIKey>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
278.0837

$$$$
BTM01385
  CDK     01272321382D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.5843    7.7761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    9.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    7.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    7.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    6.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    5.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  5 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 16 21  1  0  0  0  0 
 22 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H20O12S/c1-30-12-8-11(31-20-17(24)15(22)16(23)18(32-20)19(25)26)10(7-13(12)33(27,28)29)14(21)9-5-3-2-4-6-9/h2-8,15-18,20,22-24H,1H3,(H,25,26)(H,27,28,29)

> <InChIKey>
LRDANAVLNPJGHO-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H20O12S

> <Major_Isotope_Mass>
484.06754707999994

> <ALogP>
0.7925999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01385

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Sulisobenzone

> <Precursor_SMILES>
COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O

> <Precursor_InChI>
InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

> <Precursor_InChIKey>
CXVGEDCSTKKODG-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
308.0354

$$$$
BTM01386
  CDK     01272321382D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -4.6384    2.4965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.9198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3632    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -1.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -4.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980    4.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1101    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231    3.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    3.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    5.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    5.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    6.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    7.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    5.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    6.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 15 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  9  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H30ClN3O7/c1-21(2,3)22(10-26-12-24-11-25-26,9-8-13-4-6-14(23)7-5-13)33-20-17(29)15(27)16(28)18(32-20)19(30)31/h4-7,11-12,15-18,20,27-29H,8-10H2,1-3H3,(H,30,31)/t15?,16?,17?,18?,20?,22-/m0/s1

> <InChIKey>
GWXBXSPHRXSQLL-ZUVQAKJJSA-N

> <SMILES>
ClC1=CC=C(CC[C@@](OC2OC(C(O)=O)C(C(C2O)O)O)(C(C)(C)C)CN3N=CN=C3)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H30ClN3O7

> <Major_Isotope_Mass>
483.17722797999994

> <ALogP>
1.6555000000000004

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01386

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tebuconazole

> <Precursor_SMILES>
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

> <Precursor_InChI>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1

> <Precursor_InChIKey>
PXMNMQRDXWABCY-INIZCTEOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
307.1451

$$$$
BTM01387
  CDK     01272321382D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.9754    2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    2.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    1.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371    3.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746    6.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246    7.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    7.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    7.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    4.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    4.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    3.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    6.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    6.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    7.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    8.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   10.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   11.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   10.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746    8.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2746    8.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246   10.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  1  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
 16 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H32N8O6S/c1-5-21-16-24-17(27-19(2,3)4)26-18(25-16)34-9-11(14(31)22-8-13(29)30)23-12(28)7-6-10(20)15(32)33/h10-11H,5-9,20H2,1-4H3,(H,22,31)(H,23,28)(H,29,30)(H,32,33)(H2,21,24,25,26,27)

> <InChIKey>
NENKJXGOCVHFGR-UHFFFAOYSA-N

> <SMILES>
C1(=NC(=NC(=N1)NCC)NC(C)(C)C)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H32N8O6S

> <Major_Isotope_Mass>
500.21655174399996

> <ALogP>
-0.5093999999999994

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01387

> <Reaction>
GSH-conjugation of halo-S-triazine

> <Reaction_ID>
BTMR0239

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Terbutylazine

> <Precursor_SMILES>
CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1

> <Precursor_InChI>
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

> <Precursor_InChIKey>
FZXISNSWEXTPMF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
229.1094

$$$$
BTM01388
  CDK     01272321382D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.0282    5.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    6.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    7.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    6.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H14O10/c15-7-8(16)10(12(20)21)23-14(9(7)17)24-13(22)6-3-1-5(2-4-6)11(18)19/h1-4,7-10,14-17H,(H,18,19)(H,20,21)

> <InChIKey>
MKNVNGIZHDHNFH-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H14O10

> <Major_Isotope_Mass>
342.05869664799997

> <ALogP>
-0.7447999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01388

> <Reaction>
O-Glucuronidation of aromatic acid

> <Reaction_ID>
BTMR0168

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Terephthalic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KKEYFWRCBNTPAC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0266

$$$$
BTM01389
  CDK     01272321382D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.5304    1.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -5.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256   -1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -2.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H9NO5/c12-8(13)5-11-9(14)6-1-3-7(4-2-6)10(15)16/h1-4H,5H2,(H,11,14)(H,12,13)(H,15,16)

> <InChIKey>
VMCRIHSTYJASMY-UHFFFAOYSA-N

> <SMILES>
O=C(O)C1=CC=C(C(=O)NCC(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H9NO5

> <Major_Isotope_Mass>
223.04807238799998

> <ALogP>
0.2208

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01389

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Terephthalic acid

> <Precursor_SMILES>
OC(=O)C1=CC=C(C=C1)C(O)=O

> <Precursor_InChI>
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <Precursor_InChIKey>
KKEYFWRCBNTPAC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
166.0266

$$$$
BTM01390
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
   16.2220    5.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2168    6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5133    7.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152    7.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3172    7.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    6.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    7.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    7.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    7.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    7.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    8.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    6.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    8.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    9.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813    6.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    6.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    5.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   11.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   11.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   11.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 19 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H34O10/c21-13(22)11-9-7-5-3-1-2-4-6-8-10-12-14(23)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h15-18,20,24-26H,1-12H2,(H,21,22)(H,27,28)

> <InChIKey>
KNBVYIJDILUDNJ-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H34O10

> <Major_Isotope_Mass>
434.215197288

> <ALogP>
-5.092199999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01390

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetradecanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)

> <Precursor_InChIKey>
HQHCYKULIHKCEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.1831

$$$$
BTM01391
  CDK     01272321382D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 16  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H29NO5/c18-14(17-13-16(21)22)11-9-7-5-3-1-2-4-6-8-10-12-15(19)20/h1-13H2,(H,17,18)(H,19,20)(H,21,22)

> <InChIKey>
APPDDZDUXAOEFI-UHFFFAOYSA-N

> <SMILES>
O=C(O)CCCCCCCCCCCCC(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H29NO5

> <Major_Isotope_Mass>
315.204573028

> <ALogP>
-4.1266

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01391

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetradecanedioic acid

> <Precursor_SMILES>
OC(=O)CCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)

> <Precursor_InChIKey>
HQHCYKULIHKCEB-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.1831

$$$$
BTM01392
  CDK     01272321382D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.3542    7.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    6.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    5.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    5.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    6.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    5.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    6.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7468    5.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0432    6.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    5.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    6.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9429    5.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2393    6.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5409    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    6.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    7.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    7.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445    8.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572    5.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   10.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   10.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17  3  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H36O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(21)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h15-18,20,22-24H,2-13H2,1H3,(H,25,26)

> <InChIKey>
ZXWLUEFXQJFMOV-UHFFFAOYSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H36O8

> <Major_Isotope_Mass>
404.241018112

> <ALogP>
-5.1239

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01392

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetradecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <Precursor_InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.2089

$$$$
BTM01393
  CDK     01272321382D

 20 19  0  0  0  0  0  0  0  0999 V2000
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)

> <InChIKey>
DYUGTPXLDJQBRB-UHFFFAOYSA-N

> <SMILES>
O=C(CCCCCCCCCCCCC)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H31NO3

> <Major_Isotope_Mass>
285.230393852

> <ALogP>
-4.158300000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01393

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetradecanoic acid

> <Precursor_SMILES>
CCCCCCCCCCCCCC(O)=O

> <Precursor_InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <Precursor_InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
228.2089

$$$$
BTM01394
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.8021    4.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4002    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    5.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982    4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2947    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    4.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    5.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    4.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    9.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    9.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    9.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    7.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    5.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    4.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    5.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    4.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    7.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H26O11/c15-1-2-21-3-4-22-5-6-23-7-8-24-14-11(18)9(16)10(17)12(25-14)13(19)20/h9-12,14-18H,1-8H2,(H,19,20)

> <InChIKey>
VPKYNFSMQMGNDL-UHFFFAOYSA-N

> <SMILES>
O(CCOCCO)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H26O11

> <Major_Isotope_Mass>
370.147511652

> <ALogP>
-2.9347999999999983

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01394

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetraethylene glycol

> <Precursor_SMILES>
OCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

> <Precursor_InChIKey>
UWHCKJMYHZGTIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.1154

$$$$
BTM01395
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8517   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H18O8S/c9-1-2-13-3-4-14-5-6-15-7-8-16-17(10,11)12/h9H,1-8H2,(H,10,11,12)

> <InChIKey>
VOQAOTALYZIMDB-UHFFFAOYSA-N

> <SMILES>
O(CCOCCO)CCOCCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H18O8S

> <Major_Isotope_Mass>
274.072238536

> <ALogP>
-1.3388999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01395

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetraethylene glycol

> <Precursor_SMILES>
OCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

> <Precursor_InChIKey>
UWHCKJMYHZGTIT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
194.1154

$$$$
BTM01396
  CDK     01272321382D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.8817   11.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   12.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   11.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762   12.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   11.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   12.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759   11.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9723   12.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2739   11.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5704   12.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8720   11.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1685   12.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4701   11.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7665   12.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0681   11.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3646   12.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6662   11.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9626   12.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2643   11.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   12.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   11.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   12.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   11.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   12.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   11.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8228   16.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239   15.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   16.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5241   14.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246   13.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   12.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045   11.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5054    9.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8227   12.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1242   11.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8145   13.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1115   14.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 29 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-26-23(29)21(27)22(28)24(37-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

> <InChIKey>
YJYCCCXYIQWDCO-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCCCCCCCCCCC)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H50O11

> <Major_Isotope_Mass>
538.33531242

> <ALogP>
-5.4457

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01396

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetraethylene glycol monododecyl ether

> <Precursor_SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3

> <Precursor_InChIKey>
WPMWEFXCIYCJSA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
362.3032

$$$$
BTM01397
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
   10.3923   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7750   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 27 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H42O8S/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-15-16-26-17-18-27-19-20-28-29(21,22)23/h2-20H2,1H3,(H,21,22,23)

> <InChIKey>
ACSZGWVXTPNMNT-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOCCCCCCCCCCCC)CCOCCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H42O8S

> <Major_Isotope_Mass>
442.260039304

> <ALogP>
-3.849800000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01397

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetraethylene glycol monododecyl ether

> <Precursor_SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3

> <Precursor_InChIKey>
WPMWEFXCIYCJSA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
362.3032

$$$$
BTM01398
  CDK     01272321382D

 19 20  0  0  1  0  0  0  0  0999 V2000
   -0.4200    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3300   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -0.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    2.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    3.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0743    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  1  0  0  0  0 
  2  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C11H18O8/c12-6-7(13)9(10(15)16)19-11(8(6)14)18-4-5-2-1-3-17-5/h5-9,11-14H,1-4H2,(H,15,16)/t5-,6?,7?,8?,9?,11?/m1/s1

> <InChIKey>
QLGXGHFTQZALDB-ZAIAIYBWSA-N

> <SMILES>
O1[C@H](CCC1)COC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C11H18O8

> <Major_Isotope_Mass>
278.10016753599996

> <ALogP>
-2.8622999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01398

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrofurfuryl alcohol

> <Precursor_SMILES>
OCC1CCCO1

> <Precursor_InChI>
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2/t5-/m1/s1

> <Precursor_InChIKey>
BSYVTEYKTMYBMK-RXMQYKEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM01399
  CDK     01272321382D

 11 11  0  0  1  0  0  0  0  0999 V2000
    3.9112   -2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.6440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4117    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    2.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    1.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  5  1  0  0  0  0 
  2  6  1  1  0  0  0 
  6  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C5H10O5S/c6-11(7,8)10-4-5-2-1-3-9-5/h5H,1-4H2,(H,6,7,8)/t5-/m1/s1

> <InChIKey>
RFMBAVUAWRSGDJ-RXMQYKEDSA-N

> <SMILES>
O1[C@H](CCC1)COS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C5H10O5S

> <Major_Isotope_Mass>
182.02489442

> <ALogP>
-1.2664000000000009

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01399

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrofurfuryl alcohol

> <Precursor_SMILES>
OCC1CCCO1

> <Precursor_InChI>
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2/t5-/m1/s1

> <Precursor_InChIKey>
BSYVTEYKTMYBMK-RXMQYKEDSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
102.0680

$$$$
BTM01400
  CDK     01272321382D

 32 32  0  0  1  0  0  0  0  0999 V2000
    5.0812    1.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4200    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -1.4283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8493   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9630   -1.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901   -1.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904   -3.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0445   -3.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4715   -2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7849   -1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5852   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0123   -3.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719   -5.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6496   -3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2226   -3.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -4.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4499   -5.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636   -6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503   -8.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9907   -6.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  5  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H31N3O9S/c1-11(19(29)31-8-12-3-2-6-30-12)9-32-10-14(17(26)21-7-16(24)25)22-15(23)5-4-13(20)18(27)28/h11-14H,2-10,20H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t11?,12-,13?,14?/m1/s1

> <InChIKey>
JVPCINBUHDCHPL-DBBXXEFVSA-N

> <SMILES>
O=C(OC[C@@H]1OCCC1)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H31N3O9S

> <Major_Isotope_Mass>
477.17810057200006

> <ALogP>
-3.2081

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01400

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetrahydrofurfuryl methacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OCC1CCCO1

> <Precursor_InChI>
InChI=1S/C9H14O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h8H,1,3-6H2,2H3/t8-/m1/s1

> <Precursor_InChIKey>
LCXXNKZQVOXMEH-MRVPVSSYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
170.0942

$$$$
BTM01401
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8714   -2.4375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -0.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -2.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
M  CHG  1   3   1
M  END
> <InChI>
InChI=1S/C7H15N2S3/c1-8(2)6(10)12(5)7(11)9(3)4/h1-5H3/q+1

> <InChIKey>
YALONXWXERCCAT-UHFFFAOYSA-N

> <SMILES>
S=C([S+](C(=S)N(C)C)C)N(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H15N2S3

> <Major_Isotope_Mass>
223.03973648

> <ALogP>
2.0768999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01401

> <Reaction>
Thioether S-methylation

> <Reaction_ID>
BTMR0214

> <Enzyme(s)>
EC 2.1.1.96

> <Biosystem>
HUMAN

> <Precursor_ID>
Tetramethylthiuram monosulfide

> <Precursor_SMILES>
CN(C)C(=S)SC(=S)N(C)C

> <Precursor_InChI>
InChI=1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3

> <Precursor_InChIKey>
REQPQFUJGGOFQL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
208.0162

$$$$
BTM01402
  CDK     01272321382D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3986   -4.0688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -6.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -7.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -6.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -7.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -7.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325   -6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -5.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074   -7.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9991   -6.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8974   -8.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049   -8.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -4.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    2.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    3.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C18H24N4O7S/c1-8-11(30-7-22(8)6-10-5-20-9(2)21-16(10)19)3-4-28-18-14(25)12(23)13(24)15(29-18)17(26)27/h5,7,12-15,18,23-25H,3-4,6H2,1-2H3,(H2-,19,20,21,26,27)/p+1

> <InChIKey>
QVRAJNZVMIZPAQ-UHFFFAOYSA-O

> <SMILES>
S1C(=C(C)[N+](=C1)CC2=C(N=C(C)N=C2)N)CCOC3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H25N4O7S

> <Major_Isotope_Mass>
441.14439514

> <ALogP>
-3.151699999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01402

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thiamine ion

> <Precursor_SMILES>
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N

> <Precursor_InChI>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

> <Precursor_InChIKey>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.1123

$$$$
BTM01403
  CDK     01272321382D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.5564   -1.4036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -3.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -4.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -4.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -5.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -2.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    2.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C18H24N4O7S/c1-8-11(3-4-23)30-7-22(8)6-10-5-19-9(2)20-16(10)21-17-14(26)12(24)13(25)15(29-17)18(27)28/h5,7,12-15,17,23-26H,3-4,6H2,1-2H3,(H-,19,20,21,27,28)/p+1

> <InChIKey>
DMUJSAGMDUOARZ-UHFFFAOYSA-O

> <SMILES>
S1C(=C(C)[N+](=C1)CC2=C(N=C(C)N=C2)NC3OC(C(O)C(O)C3O)C(O)=O)CCO

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H25N4O7S

> <Major_Isotope_Mass>
441.14439514000003

> <ALogP>
-3.0048999999999975

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01403

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thiamine ion

> <Precursor_SMILES>
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N

> <Precursor_InChI>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

> <Precursor_InChIKey>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.1123

$$$$
BTM01404
  CDK     01272321382D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.4099   -1.5279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -3.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -5.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -3.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -2.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522   -2.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -1.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -1.3102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -0.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 18  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <InChI>
InChI=1S/C12H16N4O4S2/c1-8-11(3-4-20-22(17,18)19)21-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2-,13,14,15,17,18,19)/p+1

> <InChIKey>
DXANYXRZRNXGSC-UHFFFAOYSA-O

> <SMILES>
S1C(=C(C)[N+](=C1)CC2=C(N=C(C)N=C2)N)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H17N4O4S2

> <Major_Isotope_Mass>
345.069122024

> <ALogP>
-1.5557999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01404

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Thiamine ion

> <Precursor_SMILES>
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N

> <Precursor_InChI>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

> <Precursor_InChIKey>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
265.1123

$$$$
BTM01405
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2206    1.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)

> <InChIKey>
ADQJSAVCKZSGMK-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC(=C1)C)C(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O7

> <Major_Isotope_Mass>
326.136553044

> <ALogP>
0.7910999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01405

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thymol

> <Precursor_SMILES>
CC(C)C1=CC=C(C)C=C1O

> <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <Precursor_InChIKey>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM01405
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2206    1.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)

> <InChIKey>
ADQJSAVCKZSGMK-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=CC(=C1)C)C(C)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H22O7

> <Major_Isotope_Mass>
326.136553044

> <ALogP>
0.7910999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01405

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Thymol

> <Precursor_SMILES>
CC(C)C1=CC=C(C)C=C1O

> <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <Precursor_InChIKey>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM01406
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3077    0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -3.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    3.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    1.6711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    0.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

> <InChIKey>
NODSEPOUFZPJEQ-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H14O4S

> <Major_Isotope_Mass>
230.061279928

> <ALogP>
2.2004999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01406

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
Thymol

> <Precursor_SMILES>
CC(C)C1=CC=C(C)C=C1O

> <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <Precursor_InChIKey>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.1044

$$$$
BTM01407
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.9072   -0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3842    0.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6831    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6829    2.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9823    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2812    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5804    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5806   -0.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8793    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1785    0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8791    2.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0848    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7857    3.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837    3.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3835    5.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6824    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6822    7.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9816    5.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H23N5O8S/c1-10-2-3-11(6-13(10)22-9-25)23-19(32)33-8-14(17(29)21-7-16(27)28)24-15(26)5-4-12(20)18(30)31/h2-3,6,12,14H,4-5,7-8,20H2,1H3,(H,21,29)(H,23,32)(H,24,26)(H,27,28)(H,30,31)

> <InChIKey>
WCSNWDSXIWFINS-UHFFFAOYSA-N

> <SMILES>
O=C=NC1=C(C=CC(=C1)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H23N5O8S

> <Major_Isotope_Mass>
481.126733696

> <ALogP>
-1.3210999999999986

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01407

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Toluene 2,4-diisocyanate

> <Precursor_SMILES>
CC1=CC=C(C=C1N=C=O)N=C=O

> <Precursor_InChI>
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

> <Precursor_InChIKey>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0429

$$$$
BTM01408
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.6083   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    1.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8042    0.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029    2.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7012    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0004    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0006   -0.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2993    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5985    0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2991    2.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5048    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    3.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    3.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035    5.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    7.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4016    5.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  2  0  0  0  0 
  5 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H23N5O8S/c1-10-2-3-11(22-9-25)6-13(10)24-19(32)33-8-14(17(29)21-7-16(27)28)23-15(26)5-4-12(20)18(30)31/h2-3,6,12,14H,4-5,7-8,20H2,1H3,(H,21,29)(H,23,26)(H,24,32)(H,27,28)(H,30,31)

> <InChIKey>
VDTZRYZPKDYASZ-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=C(C=CC(=C1)N=C=O)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H23N5O8S

> <Major_Isotope_Mass>
481.126733696

> <ALogP>
-1.2758999999999991

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01408

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Toluene 2,4-diisocyanate

> <Precursor_SMILES>
CC1=CC=C(C=C1N=C=O)N=C=O

> <Precursor_InChI>
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

> <Precursor_InChIKey>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0429

$$$$
BTM01409
  CDK     01272321382D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.1972    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3929    3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9912    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906   -0.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8885    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5891    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6916    5.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  6 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H23N5O8S/c1-10-12(22-9-25)3-2-4-13(10)24-19(32)33-8-14(17(29)21-7-16(27)28)23-15(26)6-5-11(20)18(30)31/h2-4,11,14H,5-8,20H2,1H3,(H,21,29)(H,23,26)(H,24,32)(H,27,28)(H,30,31)

> <InChIKey>
NBKIQQKISURAET-UHFFFAOYSA-N

> <SMILES>
O=C=NC1=C(C(NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC=C1)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H23N5O8S

> <Major_Isotope_Mass>
481.126733696

> <ALogP>
-1.1936999999999989

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01409

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Toluene-2,6-diisocyanate

> <Precursor_SMILES>
CC1=C(C=CC=C1N=C=O)N=C=O

> <Precursor_InChI>
InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3

> <Precursor_InChIKey>
RUELTTOHQODFPA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
174.0429

$$$$
BTM01410
  CDK     01272321382D

 42 48  0  0  1  0  0  0  0  0999 V2000
    5.4681   -0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3113    2.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952    2.8589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1087    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    1.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5780    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0416   -0.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1599   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4343   -2.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1638   -2.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1638   -3.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4629   -4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -3.8680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0609   -4.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8901    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6590   -6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529   -4.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9685   -3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2725   -4.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2495   -1.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6621   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -2.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9530    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550    0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  6  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 11  9  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12  1  1  1  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 15 25  1  6  0  0  0 
 17 26  1  1  0  0  0 
 16 27  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 21  1  0  0  0  0 
 37 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C33H53NO8/c1-16-7-12-33(34-15-16)17(2)24-23(42-33)14-22-20-6-5-18-13-19(8-10-31(18,3)21(20)9-11-32(22,24)4)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h16-28,30,34-37H,5-15H2,1-4H3,(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25?,26?,27?,28?,30?,31-,32-,33-/m0/s1

> <InChIKey>
XVWJOTFMZZCZTI-UIMFYNBYSA-N

> <SMILES>
O1[C@]2(NC[C@@H](C)CC2)[C@@H](C)[C@H]3[C@@H]1C[C@H]4[C@H]5[C@@H]([C@@]6([C@H](C[C@@H](OC7OC(C(C(C7O)O)O)C(O)=O)CC6)CC5)C)CC[C@]34C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C33H53NO8

> <Major_Isotope_Mass>
591.377117656

> <ALogP>
-1.5701999999999996

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01410

> <Reaction>
3-OH-Glucuronidation of sterol

> <Reaction_ID>
BTMR0157

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tomatidine

> <Precursor_SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1

> <Precursor_InChI>
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <Precursor_InChIKey>
XYNPYHXGMWJBLV-VXPJTDKGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
415.3450

$$$$
BTM01411
  CDK     01272321382D

 34 39  0  0  1  0  0  0  0  0999 V2000
    2.1693   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -3.2222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5294   -1.8519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -2.9086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3946   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2274   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -2.7176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7020   -4.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6683   -4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -3.7048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1720   -3.7048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9220   -2.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4220   -2.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1720   -3.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6720   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4220   -2.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9220   -2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -2.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0403   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1720   -1.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6720   -1.1067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324    0.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  1  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2  8  1  6  0  0  0 
  2  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 11  9  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12  1  1  1  0  0  0 
 12 13  1  0  0  0  0 
 14 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 15 25  1  6  0  0  0 
 17 26  1  1  0  0  0 
 16 27  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 29  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  1  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 32 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H45NO5S/c1-16-7-12-27(28-15-16)17(2)24-23(32-27)14-22-20-6-5-18-13-19(33-34(29,30)31)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3,(H,29,30,31)/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <InChIKey>
UMGLTICYDZDBFU-VXPJTDKGSA-N

> <SMILES>
O1[C@]2(NC[C@@H](C)CC2)[C@@H](C)[C@H]3[C@@H]1C[C@H]4[C@H]5[C@@H]([C@@]6([C@H](C[C@@H](OS(O)(=O)=O)CC6)CC5)C)CC[C@]34C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H45NO5S

> <Major_Isotope_Mass>
495.30184454

> <ALogP>
0.025699999999999834

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01411

> <Reaction>
3-OH-Sulfation of sterol

> <Reaction_ID>
BTMR0503

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tomatidine

> <Precursor_SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1

> <Precursor_InChI>
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <Precursor_InChIKey>
XYNPYHXGMWJBLV-VXPJTDKGSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
415.3450

$$$$
BTM01412
  CDK     01272321382D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.2904    5.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    3.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    4.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    6.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    6.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -2.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  8  4  1  1  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 10 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  9  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H33NO8/c1-23(2)12-14-7-4-5-10-22(14,13-8-6-9-15(11-13)29-3)31-21-18(26)16(24)17(25)19(30-21)20(27)28/h6,8-9,11,14,16-19,21,24-26H,4-5,7,10,12H2,1-3H3,(H,27,28)/t14-,16?,17?,18?,19?,21?,22+/m0/s1

> <InChIKey>
CCAXMZMXKGWCIF-DHQRLWCGSA-N

> <SMILES>
O(C1=CC(=CC=C1)[C@@]2(OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H](CCCC2)CN(C)C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H33NO8

> <Major_Isotope_Mass>
439.22061701600006

> <ALogP>
-0.7461999999999982

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01412

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tramadol

> <Precursor_SMILES>
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <Precursor_InChI>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1

> <Precursor_InChIKey>
TVYLLZQTGLZFBW-GOEBONIOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.1885

$$$$
BTM01413
  CDK     01272321382D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.8231   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -4.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -3.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -3.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5498   -5.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.4266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3624   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -5.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    4.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  8  4  1  1  0  0  0 
  8  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  8 14  1  0  0  0  0 
 10 15  1  6  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 25 16  1  0  0  0  0 
M  CHG  1  16   1
M  END
> <InChI>
InChI=1S/C22H33NO8/c1-23(2,20-18(26)16(24)17(25)19(31-20)21(27)28)12-14-7-4-5-10-22(14,29)13-8-6-9-15(11-13)30-3/h6,8-9,11,14,16-20,24-26,29H,4-5,7,10,12H2,1-3H3/p+1/t14-,16?,17?,18?,19?,20?,22+/m0/s1

> <InChIKey>
VLDOVQKBUUIFFH-USKZWUKXSA-O

> <SMILES>
O(C1=CC(=CC=C1)[C@@]2(O)[C@@H](CCCC2)C[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H34NO8

> <Major_Isotope_Mass>
440.228442048

> <ALogP>
-2.5094999999999983

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01413

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tramadol

> <Precursor_SMILES>
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <Precursor_InChI>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1

> <Precursor_InChIKey>
TVYLLZQTGLZFBW-GOEBONIOSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
263.1885

$$$$
BTM01414
  CDK     01272321382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.3202    3.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    2.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    0.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    2.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4153    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142    3.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    3.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H29N3O9/c19-4-1-16-7-17(2-5-20)9-18(8-16)3-6-26-15-12(23)10(21)11(22)13(27-15)14(24)25/h10-13,15,19-23H,1-9H2,(H,24,25)

> <InChIKey>
NBEMSQJMJSMUFV-UHFFFAOYSA-N

> <SMILES>
O(CCN1CN(CN(C1)CCO)CCO)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H29N3O9

> <Major_Isotope_Mass>
395.190379508

> <ALogP>
-2.8998999999999984

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01414

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triazinetriethanol

> <Precursor_SMILES>
OCCN1CN(CCO)CN(CCO)C1

> <Precursor_InChI>
InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2

> <Precursor_InChIKey>
HUHGPYXAVBJSJV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
219.1582

$$$$
BTM01415
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5989    5.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    4.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    4.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    5.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    4.4998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    3.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 17  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H21N3O6S/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-18-19(15,16)17/h13-14H,1-9H2,(H,15,16,17)

> <InChIKey>
FCYQIYLGKJPJIJ-UHFFFAOYSA-N

> <SMILES>
O(CCN1CN(CN(C1)CCO)CCO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H21N3O6S

> <Major_Isotope_Mass>
299.11510639200003

> <ALogP>
-1.3040000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01415

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Triazinetriethanol

> <Precursor_SMILES>
OCCN1CN(CCO)CN(CCO)C1

> <Precursor_InChI>
InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2

> <Precursor_InChIKey>
HUHGPYXAVBJSJV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
219.1582

$$$$
BTM01416
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4266   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9Cl3O8/c9-8(10,11)7(17)19-6-3(14)1(12)2(13)4(18-6)5(15)16/h1-4,6,12-14H,(H,15,16)

> <InChIKey>
UZOJHSIVACYGPT-UHFFFAOYSA-N

> <SMILES>
ClC(Cl)(Cl)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9Cl3O8

> <Major_Isotope_Mass>
337.936300288

> <ALogP>
-0.3538000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01416

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Trichloroacetic acid

> <Precursor_SMILES>
OC(=O)C(Cl)(Cl)Cl

> <Precursor_InChI>
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <Precursor_InChIKey>
YNJBWRMUSHSURL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.9042

$$$$
BTM01417
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H4Cl3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

> <InChIKey>
KATCELVJLDODSG-UHFFFAOYSA-N

> <SMILES>
ClC(Cl)(Cl)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H4Cl3NO3

> <Major_Isotope_Mass>
218.925676028

> <ALogP>
0.6117999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01417

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Trichloroacetic acid

> <Precursor_SMILES>
OC(=O)C(Cl)(Cl)Cl

> <Precursor_InChI>
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <Precursor_InChIKey>
YNJBWRMUSHSURL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.9042

$$$$
BTM01418
  CDK     01272321382D

 25 24  0  0  0  0  0  0  0  0999 V2000
   12.0262   -6.3991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546   -6.3991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H18Cl3N3O6S/c13-5-12(14,15)25-4-7(10(22)17-3-9(20)21)18-8(19)2-1-6(16)11(23)24/h6-7H,1-5,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

> <InChIKey>
VPTUNALCYXIZIS-UHFFFAOYSA-N

> <SMILES>
ClC(Cl)(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H18Cl3N3O6S

> <Major_Isotope_Mass>
436.99818933599994

> <ALogP>
-0.5216000000000003

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01418

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0225

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Trichloroethylene

> <Precursor_SMILES>
ClC=C(Cl)Cl

> <Precursor_InChI>
InChI=1S/C2HCl3/c3-1-2(4)5/h1H

> <Precursor_InChIKey>
XSTXAVWGXDQKEL-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
129.9143

$$$$
BTM01419
  CDK     01272321382D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2897   -2.7137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    0.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    1.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -2.6958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7905    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7905    4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916    4.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    4.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894    1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3886    2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 18  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 18 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)

> <InChIKey>
DNYVWBJVOYZRCX-UHFFFAOYSA-N

> <SMILES>
ClC1=C(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(Cl)C=C2)C=CC(=C1)Cl

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H15Cl3O8

> <Major_Isotope_Mass>
463.98325048

> <ALogP>
3.950799999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01419

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triclosan

> <Precursor_SMILES>
OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1

> <Precursor_InChI>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

> <Precursor_InChIKey>
XEFQLINVKFYRCS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
287.9511

$$$$
BTM01420
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.9681    1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    6.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    4.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H23NO9/c14-4-1-13(2-5-15)3-6-21-12-9(18)7(16)8(17)10(22-12)11(19)20/h7-10,12,14-18H,1-6H2,(H,19,20)

> <InChIKey>
XMHWUJVMQDIKGI-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCO)CCO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H23NO9

> <Major_Isotope_Mass>
325.13728131600004

> <ALogP>
-2.942799999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01420

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethanolamine

> <Precursor_SMILES>
OCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <Precursor_InChIKey>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.1051

$$$$
BTM01421
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.7294    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -0.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -3.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -5.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -3.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C12H23NO9/c14-4-1-13(2-5-15,3-6-16)11-9(19)7(17)8(18)10(22-11)12(20)21/h7-11,14-19H,1-6H2/p+1

> <InChIKey>
ZPRQHBJSTLTABQ-UHFFFAOYSA-O

> <SMILES>
OCC[N+](CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H24NO9

> <Major_Isotope_Mass>
326.145106348

> <ALogP>
-4.706099999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01421

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethanolamine

> <Precursor_SMILES>
OCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <Precursor_InChIKey>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.1051

$$$$
BTM01422
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H15NO6S/c8-4-1-7(2-5-9)3-6-13-14(10,11)12/h8-9H,1-6H2,(H,10,11,12)

> <InChIKey>
XQQZCNFOEHHUKB-UHFFFAOYSA-N

> <SMILES>
O(CCN(CCO)CCO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H15NO6S

> <Major_Isotope_Mass>
229.06200819999998

> <ALogP>
-1.3469000000000007

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01422

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethanolamine

> <Precursor_SMILES>
OCCN(CCO)CCO

> <Precursor_InChI>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <Precursor_InChIKey>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
149.1051

$$$$
BTM01423
  CDK     01272321382D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.8903    0.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -0.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    3.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248    1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4036    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    5.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    6.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    8.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    5.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066    6.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  7  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H28O13/c1-4-27-9(19)7-18(17(26)29-6-3,8-10(20)28-5-2)31-16-13(23)11(21)12(22)14(30-16)15(24)25/h11-14,16,21-23H,4-8H2,1-3H3,(H,24,25)

> <InChIKey>
KNYHVMMGIUAEJT-UHFFFAOYSA-N

> <SMILES>
O=C(OCC)C(OC1OC(C(O)=O)C(C(C1O)O)O)(CC(=O)OCC)CC(=O)OCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H28O13

> <Major_Isotope_Mass>
452.152990956

> <ALogP>
-1.5355000000000012

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01423

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethyl citrate

> <Precursor_SMILES>
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC

> <Precursor_InChI>
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

> <Precursor_InChIKey>
DOOTYTYQINUNNV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
276.1209

$$$$
BTM01424
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.5597    3.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    2.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    3.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    7.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    7.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    7.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    4.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    2.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    5.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H22O10/c13-1-2-19-3-4-20-5-6-21-12-9(16)7(14)8(15)10(22-12)11(17)18/h7-10,12-16H,1-6H2,(H,17,18)

> <InChIKey>
QOQWPMKHISJMKC-UHFFFAOYSA-N

> <SMILES>
O(CCOCCO)CCOC1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H22O10

> <Major_Isotope_Mass>
326.12129690399996

> <ALogP>
-2.803899999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01424

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethylene glycol

> <Precursor_SMILES>
OCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

> <Precursor_InChIKey>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0892

$$$$
BTM01425
  CDK     01272321382D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 12 10  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C6H14O7S/c7-1-2-11-3-4-12-5-6-13-14(8,9)10/h7H,1-6H2,(H,8,9,10)

> <InChIKey>
TURPNXCLLLFJAP-UHFFFAOYSA-N

> <SMILES>
O(CCOCCO)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C6H14O7S

> <Major_Isotope_Mass>
230.04602378799999

> <ALogP>
-1.2080000000000006

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01425

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethylene glycol

> <Precursor_SMILES>
OCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

> <Precursor_InChIKey>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
150.0892

$$$$
BTM01426
  CDK     01272321382D

 38 37  0  0  0  0  0  0  0  0999 V2000
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  2  0  0  0  0 
 21 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H35N3O12S/c1-2-19(29)36-10-8-34-6-7-35-9-11-37-20(30)5-12-38-14-16(21(31)24-13-18(27)28)25-17(26)4-3-15(23)22(32)33/h2,15-16H,1,3-14,23H2,(H,24,31)(H,25,26)(H,27,28)(H,32,33)

> <InChIKey>
UIGPJSVHWZFCHK-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOCCOCCOC(=O)C=C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H35N3O12S

> <Major_Isotope_Mass>
565.1941445599999

> <ALogP>
-2.4396999999999993

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01426

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethylene glycol diacrylate

> <Precursor_SMILES>
C=CC(=O)OCCOCCOCCOC(=O)C=C

> <Precursor_InChI>
InChI=1S/C12H18O6/c1-3-11(13)17-9-7-15-5-6-16-8-10-18-12(14)4-2/h3-4H,1-2,5-10H2

> <Precursor_InChIKey>
INQDDHNZXOAFFD-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
258.1103

$$$$
BTM01427
  CDK     01272321382D

 40 39  0  0  0  0  0  0  0  0999 V2000
   11.6913   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
 23 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H39N3O12S/c1-15(2)23(34)38-10-8-36-6-7-37-9-11-39-24(35)16(3)13-40-14-18(21(31)26-12-20(29)30)27-19(28)5-4-17(25)22(32)33/h16-18H,1,4-14,25H2,2-3H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

> <InChIKey>
CWNDRCSJXCSZLM-UHFFFAOYSA-N

> <SMILES>
O=C(OCCOCCOCCOC(=O)C(=C)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H39N3O12S

> <Major_Isotope_Mass>
593.2254446879999

> <ALogP>
-1.6266

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01427

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethylene glycol dimethacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C

> <Precursor_InChI>
InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3

> <Precursor_InChIKey>
HWSSEYVMGDIFMH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
286.1416

$$$$
BTM01428
  CDK     01272321382D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5390    9.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   10.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   10.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    9.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   10.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    9.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   10.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    9.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0316   10.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332    9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296   10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9312    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277   10.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5293    9.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8257   10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1274    9.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238   10.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7254    9.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0219   10.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655   14.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   13.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   14.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   12.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   11.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   10.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    9.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    7.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1654   10.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4669    9.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   11.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4542   12.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H46O10/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-14-31-15-16-32-17-18-33-24-21(27)19(25)20(26)22(34-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

> <InChIKey>
PDHOGHMPUKPNJK-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCOCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H46O10

> <Major_Isotope_Mass>
494.309097672

> <ALogP>
-5.3148

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01428

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethylene glycol monododecyl ether

> <Precursor_SMILES>
CCCCCCCCCCCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3

> <Precursor_InChIKey>
FKMHSNTVILORFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
318.2770

$$$$
BTM01429
  CDK     01272321382D

 26 25  0  0  0  0  0  0  0  0999 V2000
   10.3923    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  2  0  0  0  0 
 24  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H,19,20,21)

> <InChIKey>
SBSKZXOUCHIBBW-UHFFFAOYSA-N

> <SMILES>
O(CCOCCOS(O)(=O)=O)CCOCCCCCCCCCCCC

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H38O7S

> <Major_Isotope_Mass>
398.23382455599995

> <ALogP>
-3.718900000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01429

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Triethylene glycol monododecyl ether

> <Precursor_SMILES>
CCCCCCCCCCCCOCCOCCOCCO

> <Precursor_InChI>
InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3

> <Precursor_InChIKey>
FKMHSNTVILORFA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
318.2770

$$$$
BTM01430
  CDK     01272321382D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.4962    0.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    2.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0946   -0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6922   -3.7498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161   -2.7389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800   -4.4090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    6.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    7.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    6.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950    3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    7.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    5.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  8 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
  4 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H23F3N5O12S/c1-37-9-6-10(38-2)26-18(25-9)27-19(34)28(16-13(31)11(29)12(30)14(40-16)17(32)33)41(35,36)15-8(4-3-5-24-15)39-7-20(21,22)23/h3-6,11-14,16,28-31H,7H2,1-2H3,(H,32,33)(H,25,26,27,34)

> <InChIKey>
ACKARDFOPJZNTP-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH](C(=O)NC1=NC(OC)=CC(=N1)OC)C2OC(C(O)C(O)C2O)C(O)=O)C3=NC=CC=C3OCC(F)(F)F

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H23F3N5O12S

> <Major_Isotope_Mass>
614.101601836

> <ALogP>
-0.4678

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01430

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Trifloxysulfuron

> <Precursor_SMILES>
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1

> <Precursor_InChI>
InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)

> <Precursor_InChIKey>
AIMMSOZBPYFASU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
437.0616

$$$$
BTM01431
  CDK     01272321382D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4266   -2.7300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    4.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  8  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  8 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 10 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H9F3O8/c9-8(10,11)7(17)19-6-3(14)1(12)2(13)4(18-6)5(15)16/h1-4,6,12-14H,(H,15,16)

> <InChIKey>
MDKXZUHCIXIOSY-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H9F3O8

> <Major_Isotope_Mass>
290.024951908

> <ALogP>
-0.9439000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01431

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Trifluoroacetic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <Precursor_InChIKey>
DTQVDTLACAAQTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
113.9928

$$$$
BTM01432
  CDK     01272321382D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  5  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H4F3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

> <InChIKey>
IFAXXCBMQJNCCF-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H4F3NO3

> <Major_Isotope_Mass>
171.014327648

> <ALogP>
0.021699999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01432

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Trifluoroacetic acid

> <Precursor_SMILES>
OC(=O)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <Precursor_InChIKey>
DTQVDTLACAAQTR-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
113.9928

$$$$
BTM01433
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.5803    4.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    3.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    6.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    6.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906   -1.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -1.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    5.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    4.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H29NO9/c1-7(17)4-16(5-8(2)18)6-9(3)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h7-13,15,17-21H,4-6H2,1-3H3,(H,22,23)

> <InChIKey>
XYXZLSQUFJRYNQ-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)CC(O)C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H29NO9

> <Major_Isotope_Mass>
367.18423150800004

> <ALogP>
-2.9749000000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01433

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triisopropanolamine

> <Precursor_SMILES>
CC(O)CN(CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

> <Precursor_InChIKey>
SLINHMUFWFWBMU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
191.1521

$$$$
BTM01434
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -5.5534   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -4.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 19  4  1  0  0  0  0 
M  CHG  1   4   1
M  END
> <InChI>
InChI=1S/C15H29NO9/c1-7(17)4-16(5-8(2)18,6-9(3)19)14-12(22)10(20)11(21)13(25-14)15(23)24/h7-14,17-22H,4-6H2,1-3H3/p+1

> <InChIKey>
ZDYSXGSLDXWMKG-UHFFFAOYSA-O

> <SMILES>
OC(C[N+](CC(O)C)(CC(O)C)C1OC(C(O)=O)C(C(C1O)O)O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H30NO9

> <Major_Isotope_Mass>
368.19205654

> <ALogP>
-4.738200000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01434

> <Reaction>
N-Glucuronidation of tertiary aliphatic amine

> <Reaction_ID>
BTMR0244

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Triisopropanolamine

> <Precursor_SMILES>
CC(O)CN(CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

> <Precursor_InChIKey>
SLINHMUFWFWBMU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
191.1521

$$$$
BTM01435
  CDK     01272321382D

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H21NO6S/c1-7(11)4-10(5-8(2)12)6-9(3)16-17(13,14)15/h7-9,11-12H,4-6H2,1-3H3,(H,13,14,15)

> <InChIKey>
RSMKETAPGJAPRV-UHFFFAOYSA-N

> <SMILES>
O(C(CN(CC(O)C)CC(O)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H21NO6S

> <Major_Isotope_Mass>
271.108958392

> <ALogP>
-1.379

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01435

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Triisopropanolamine

> <Precursor_SMILES>
CC(O)CN(CC(C)O)CC(C)O

> <Precursor_InChI>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

> <Precursor_InChIKey>
SLINHMUFWFWBMU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
191.1521

$$$$
BTM01436
  CDK     01272321382D

 35 34  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H37N3O11SSi/c1-30-35(31-2,32-3)8-4-7-33-11-13(10-23)34-12-15(18(27)21-9-17(25)26)22-16(24)6-5-14(20)19(28)29/h13-15,23H,4-12,20H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

> <InChIKey>
ZSNAYIOHLUWSHG-UHFFFAOYSA-N

> <SMILES>
[Si](OC)(OC)(OC)CCCOCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H37N3O11SSi

> <Major_Isotope_Mass>
543.1918065340001

> <ALogP>
-2.745300000000001

> <Lipinski_Violations>
3

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01436

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Trimethoxy[3-(oxiran-2-ylmethoxy)propyl]silane

> <Precursor_SMILES>
CO[Si](CCCOCC1CO1)(OC)OC

> <Precursor_InChI>
InChI=1S/C9H20O5Si/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3/t9-/m0/s1

> <Precursor_InChIKey>
BPSIOYPQMFLKFR-VIFPVBQESA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
236.1080

$$$$
BTM01437
  CDK     01272321382D

 39 38  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    1.7772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -0.7814    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
 22 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 37 39  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H31Cl5N3O10PS/c20-3-11(4-21)35-38(34,36-12(5-22)6-23)37-13(7-24)9-39-10-15(18(31)26-8-17(29)30)27-16(28)2-1-14(25)19(32)33/h11-15H,1-10,25H2,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

> <InChIKey>
NAHROZXOPWYVTD-UHFFFAOYSA-N

> <SMILES>
C(C(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H31Cl5N3O10PS

> <Major_Isotope_Mass>
698.991040222

> <ALogP>
0.8751000000000014

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01437

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Tris(1,3-dichloro-2-propyl) phosphate

> <Precursor_SMILES>
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

> <Precursor_InChI>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

> <Precursor_InChIKey>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
427.8839

$$$$
BTM01438
  CDK     01272321382D

 33 32  0  0  0  0  0  0  0  0999 V2000
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233    2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8517    2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3289    2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2931    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7703    1.9728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H28Cl2N3O10PS/c17-3-5-29-32(28,30-6-4-18)31-7-8-33-10-12(15(25)20-9-14(23)24)21-13(22)2-1-11(19)16(26)27/h11-12H,1-10,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
OTKWBDDFPRROHW-UHFFFAOYSA-N

> <SMILES>
C(COP(=O)(OCCCl)OCCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H28Cl2N3O10PS

> <Major_Isotope_Mass>
555.061007086

> <ALogP>
-1.2065999999999992

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01438

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Tris(2-chloroethyl) phosphate

> <Precursor_SMILES>
ClCCOP(=O)(OCCCl)OCCCl

> <Precursor_InChI>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

> <Precursor_InChIKey>
HQUQLFOMPYWACS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
283.9538

$$$$
BTM01439
  CDK     01272321382D

 36 35  0  0  0  0  0  0  0  0999 V2000
    9.0933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    1.7772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 19 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C19H34Cl2N3O10PS/c1-11(6-20)32-35(31,33-12(2)7-21)34-13(3)9-36-10-15(18(28)23-8-17(26)27)24-16(25)5-4-14(22)19(29)30/h11-15H,4-10,22H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

> <InChIKey>
DIADZMSEHZULFY-UHFFFAOYSA-N

> <SMILES>
C(C(OP(=O)(OC(CCl)C)OC(CCl)C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C19H34Cl2N3O10PS

> <Major_Isotope_Mass>
597.1079572780001

> <ALogP>
-1.2387000000000008

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01439

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0224

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Tris(2-chloroisopropyl)phosphate

> <Precursor_SMILES>
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

> <Precursor_InChI>
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3

> <Precursor_InChIKey>
KVMPUXDNESXNOH-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
326.0008

$$$$
BTM01440
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8166    4.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    2.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1156   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1156   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166    2.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4153    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    2.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    3.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    4.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    3.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 10 15  2  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H23N3O12/c19-4-1-16-13(26)17(2-5-20)15(28)18(14(16)27)3-6-29-12-9(23)7(21)8(22)10(30-12)11(24)25/h7-10,12,19-23H,1-6H2,(H,24,25)

> <InChIKey>
RTMSQSOQDCEWSO-UHFFFAOYSA-N

> <SMILES>
O=C1N(C(=O)N(CCO)C(N1CCO)=O)CCOC2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H23N3O12

> <Major_Isotope_Mass>
437.128173176

> <ALogP>
-2.648199999999999

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01440

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tris(2-hydroxyethyl) isocyanurate

> <Precursor_SMILES>
OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O

> <Precursor_InChI>
InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2

> <Precursor_InChIKey>
BPXVHIRIPLPOPT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
261.0960

$$$$
BTM01441
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -0.7508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    0.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 10 15  2  0  0  0  0 
  3 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 18  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H15N3O9S/c13-4-1-10-7(15)11(2-5-14)9(17)12(8(10)16)3-6-21-22(18,19)20/h13-14H,1-6H2,(H,18,19,20)

> <InChIKey>
KZYMAGDKUSTRNT-UHFFFAOYSA-N

> <SMILES>
O=C1N(C(=O)N(CCO)C(N1CCO)=O)CCOS(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H15N3O9S

> <Major_Isotope_Mass>
341.05290006

> <ALogP>
-1.0523000000000005

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01441

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tris(2-hydroxyethyl) isocyanurate

> <Precursor_SMILES>
OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O

> <Precursor_InChI>
InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2

> <Precursor_InChIKey>
BPXVHIRIPLPOPT-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
261.0960

$$$$
BTM01442
  CDK     01272321382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.3202    3.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    2.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    0.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    2.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4153    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142    3.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -0.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    3.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H35N3O9/c1-10(22)4-19-7-20(5-11(2)23)9-21(8-19)6-12(3)29-18-15(26)13(24)14(25)16(30-18)17(27)28/h10-16,18,22-26H,4-9H2,1-3H3,(H,27,28)

> <InChIKey>
WFAKGSNLTMRQIA-UHFFFAOYSA-N

> <SMILES>
O(C(CN1CN(CN(C1)CC(O)C)CC(O)C)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H35N3O9

> <Major_Isotope_Mass>
437.23732970000003

> <ALogP>
-2.9320000000000013

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01442

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tris(N-hydroxypropyl) hexahydrotriazine

> <Precursor_SMILES>
CC(O)CN1CN(CC(C)O)CN(CC(C)O)C1

> <Precursor_InChI>
InChI=1S/C12H27N3O3/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)18/h10-12,16-18H,4-9H2,1-3H3

> <Precursor_InChIKey>
QUGSRMKLRLHUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
261.2052

$$$$
BTM01443
  CDK     01272321382D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5989    5.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    4.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    4.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    2.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    5.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    4.4998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    3.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H27N3O6S/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)21-22(18,19)20/h10-12,16-17H,4-9H2,1-3H3,(H,18,19,20)

> <InChIKey>
KJVVOMFTXKYHLG-UHFFFAOYSA-N

> <SMILES>
O(C(CN1CN(CN(C1)CC(O)C)CC(O)C)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H27N3O6S

> <Major_Isotope_Mass>
341.16205658399997

> <ALogP>
-1.3360999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01443

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tris(N-hydroxypropyl) hexahydrotriazine

> <Precursor_SMILES>
CC(O)CN1CN(CC(C)O)CN(CC(C)O)C1

> <Precursor_InChI>
InChI=1S/C12H27N3O3/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)18/h10-12,16-18H,4-9H2,1-3H3

> <Precursor_InChIKey>
QUGSRMKLRLHUHU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
261.2052

$$$$
BTM01444
  CDK     01272321382D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7948    0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -0.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    5.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    4.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    5.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H19NO9/c11-10(1-12,2-13)3-19-9-6(16)4(14)5(15)7(20-9)8(17)18/h4-7,9,12-16H,1-3,11H2,(H,17,18)

> <InChIKey>
XAMJEYWRMWBVGA-UHFFFAOYSA-N

> <SMILES>
O(CC(N)(CO)CO)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H19NO9

> <Major_Isotope_Mass>
297.105981188

> <ALogP>
-4.025600000000001

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01444

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Tromethamine

> <Precursor_SMILES>
NC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

> <Precursor_InChIKey>
LENZDBCJOHFCAS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0738

$$$$
BTM01445
  CDK     01272321382D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C4H11NO6S/c5-4(1-6,2-7)3-11-12(8,9)10/h6-7H,1-3,5H2,(H,8,9,10)

> <InChIKey>
NUXNJEISNZKXTG-UHFFFAOYSA-N

> <SMILES>
O(CC(N)(CO)CO)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C4H11NO6S

> <Major_Isotope_Mass>
201.03070807199998

> <ALogP>
-2.429700000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01445

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Tromethamine

> <Precursor_SMILES>
NC(CO)(CO)CO

> <Precursor_InChI>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

> <Precursor_InChIKey>
LENZDBCJOHFCAS-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
121.0738

$$$$
BTM01446
  CDK     01272321382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.8989    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1272   -1.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    0.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086    2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2 12  1  0  0  0  0 
 13 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)

> <InChIKey>
PRYLPCLGPXGILY-UHFFFAOYSA-N

> <SMILES>
O=C1OC2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H14O9

> <Major_Isotope_Mass>
338.063782028

> <ALogP>
0.20000000000000046

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01446

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Umbelliferone

> <Precursor_SMILES>
OC1=CC=C2C=CC(=O)OC2=C1

> <Precursor_InChI>
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

> <Precursor_InChIKey>
ORHBXUUXSCNDEV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
162.0316

$$$$
BTM01447
  CDK     01272321382D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -0.6902    4.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    7.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    5.0852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9596    6.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    7.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    8.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    8.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    9.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    9.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   11.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    5.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    6.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    8.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    8.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1918    9.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091    6.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781    5.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7359    5.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8807    7.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008   10.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800   11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5568   12.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478   11.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    7.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    7.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    8.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    8.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    8.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    5.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    6.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    5.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   10.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191   11.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   11.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 19 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 17 27  1  0  0  0  0 
 16 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 29  1  0  0  0  0 
  4 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 33  3  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 38 40  1  0  0  0  0 
 33 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 35 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H37N5O9/c1-4-5-10-21(36)35(22(16(2)3)29(42)44-30-25(39)23(37)24(38)26(43-30)28(40)41)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)27-31-33-34-32-27/h6-9,11-14,16,22-26,30,37-39H,4-5,10,15H2,1-3H3,(H,40,41)(H,31,32,33,34)/t22-,23?,24?,25?,26?,30?/m0/s1

> <InChIKey>
RRJLJQJREOQANA-BVDNWDPXSA-N

> <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H](N(C(=O)CCCC)CC2=CC=C(C3=C(C4=NN=NN4)C=CC=C3)C=C2)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H37N5O9

> <Major_Isotope_Mass>
611.2591277639999

> <ALogP>
0.18400000000000094

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01447

> <Reaction>
O-Glucuronidation of aliphatic acid

> <Reaction_ID>
BTMR0167

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Valsartan

> <Precursor_SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O

> <Precursor_InChI>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

> <Precursor_InChIKey>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
435.2270

$$$$
BTM01448
  CDK     01272321382D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -1.0981    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    7.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    7.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    8.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1233    7.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    8.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    8.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   11.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   13.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    6.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559    4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    3.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    2.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    1.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -0.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    0.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    3.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6198    5.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    5.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    3.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    9.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   10.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   10.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019   -3.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0889   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901   -2.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878   -2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6619    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9675   -0.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6488    2.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 19 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 17 27  1  0  0  0  0 
 16 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 13 29  1  0  0  0  0 
  4 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 34 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
 37 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C30H37N5O9/c1-4-5-10-21(36)34(22(16(2)3)29(40)41)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)27-31-32-33-35(27)28-25(39)23(37)24(38)26(44-28)30(42)43/h6-9,11-14,16,22-26,28,37-39H,4-5,10,15H2,1-3H3,(H,40,41)(H,42,43)/t22-,23?,24?,25?,26?,28?/m0/s1

> <InChIKey>
FQPUFAXDNXXTHK-QIWSENPQSA-N

> <SMILES>
O=C(O)[C@@H](N(C(=O)CCCC)CC1=CC=C(C2=C(C3=NN=NN3C4C(C(O)C(C(O4)C(O)=O)O)O)C=CC=C2)C=C1)C(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C30H37N5O9

> <Major_Isotope_Mass>
611.259127764

> <ALogP>
0.1389000000000008

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01448

> <Reaction>
N-Glucuronidation of azole

> <Reaction_ID>
BTMR0174

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Valsartan

> <Precursor_SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O

> <Precursor_InChI>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

> <Precursor_InChIKey>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
435.2270

$$$$
BTM01449
  CDK     01272321382D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -1.1768    9.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    6.6104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8395    6.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    8.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    8.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    9.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   10.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   12.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   13.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    5.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    6.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    7.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    6.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    4.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581    4.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    2.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0737    3.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1067    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5619    7.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884    8.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    5.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    5.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    4.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    9.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747    8.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325    6.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    8.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    7.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 18 22  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 16 26  1  0  0  0  0 
 15 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 12 28  1  0  0  0  0 
  3 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36  2  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C26H32N6O4/c1-4-5-10-22(33)32(24(17(2)3)26(36)27-15-23(34)35)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-28-30-31-29-25/h6-9,11-14,17,24H,4-5,10,15-16H2,1-3H3,(H,27,36)(H,34,35)(H,28,29,30,31)/t24-/m0/s1

> <InChIKey>
IEHYOLQRBPBPDH-DEOSSOPVSA-N

> <SMILES>
O=C([C@@H](N(C(=O)CCCC)CC1=CC=C(C2=C(C3=NN=NN3)C=CC=C2)C=C1)C(C)C)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C26H32N6O4

> <Major_Isotope_Mass>
492.248503504

> <ALogP>
1.1495999999999995

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01449

> <Reaction>
Glycine conjugation

> <Reaction_ID>
BTMR1325

> <Enzyme(s)>
EC 2.3.1.13

> <Biosystem>
HUMAN

> <Precursor_ID>
Valsartan

> <Precursor_SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O

> <Precursor_InChI>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

> <Precursor_InChIKey>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
435.2270

$$$$
BTM00067
  CDK     01272321382D

 23 22  0  0  0  0  0  0  0  0999 V2000
   12.9904   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
  6 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

> <InChIKey>
KJTFFUUCBPMUPH-UHFFFAOYSA-N

> <SMILES>
C(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C12H20ClN3O6S

> <Major_Isotope_Mass>
369.07613403999994

> <ALogP>
-1.8986000000000012

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM00067

> <Reaction>
GSH-conjugation of organohalide

> <Reaction_ID>
BTMR0225

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
Vinyl chloride

> <Precursor_SMILES>
ClC=C

> <Precursor_InChI>
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2

> <Precursor_InChIKey>
BZHJMEDXRYGGRV-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
61.99232

$$$$
BTM01450
  CDK     01272321382D

 35 38  0  0  1  0  0  0  0  0999 V2000
    3.8989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -1.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -5.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -7.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -5.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 13 18  1  0  0  0  0 
 12 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C25H24O10/c1-12(26)11-15(13-7-3-2-4-8-13)17-21(14-9-5-6-10-16(14)33-24(17)32)34-25-20(29)18(27)19(28)22(35-25)23(30)31/h2-10,15,18-20,22,25,27-29H,11H2,1H3,(H,30,31)/t15-,18?,19?,20?,22?,25?/m0/s1

> <InChIKey>
CRHQTGIRDHQXAM-DWDAUDGHSA-N

> <SMILES>
O=C1OC2=C(C=CC=C2)C(=C1[C@H](C3=CC=CC=C3)CC(=O)C)OC4OC(C(O)C(O)C4O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C25H24O10

> <Major_Isotope_Mass>
484.13694696799996

> <ALogP>
1.368399999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01450

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Warfarin

> <Precursor_SMILES>
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <Precursor_InChI>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1

> <Precursor_InChIKey>
PJVWKTKQMONHTI-HNNXBMFYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
308.1048

$$$$
BTM01451
  CDK     01272321382D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -0.7381   -3.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -5.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -3.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600   -3.9800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600   -5.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -3.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.9800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8600   -1.7300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5600   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521  -10.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558  -10.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540  -10.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -7.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520   -5.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -3.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -6.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   -5.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541   -7.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485   -8.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  2  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 16 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 14 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 13 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
 10 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  7  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 30 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C27H34N2O9/c1-36-26(35)19-15-10-17-20-14(13-4-2-3-5-16(13)28-20)8-9-29(17)11-12(15)6-7-18(19)37-27-23(32)21(30)22(31)24(38-27)25(33)34/h2-5,12,15,17-19,21-24,27-28,30-32H,6-11H2,1H3,(H,33,34)/t12-,15-,17-,18-,19+,21?,22?,23?,24?,27?/m0/s1

> <InChIKey>
BANAMOSSQJGMDN-IVXBFDLZSA-N

> <SMILES>
O=C(OC)[C@H]1[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)CC[C@@H]3[C@@H]1C[C@H]4C=5NC=6C=CC=CC6C5CCN4C3

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C27H34N2O9

> <Major_Isotope_Mass>
530.2264306679999

> <ALogP>
-0.3329999999999991

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01451

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Yohimbine

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2

> <Precursor_InChI>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
BLGXFZZNTVWLAY-SCYLSFHTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.1943

$$$$
BTM01452
  CDK     01272321382D

 30 34  0  0  1  0  0  0  0  0999 V2000
   -0.7381   -3.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -5.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -3.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600   -3.9800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600   -5.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -3.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.9800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8600   -1.7300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5600   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -7.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -6.2300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -6.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -4.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  2  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
 11 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 16 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 14 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 13 25  1  1  0  0  0 
 25 26  1  0  0  0  0 
 10 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 28  7  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H26N2O6S/c1-28-21(24)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)29-30(25,26)27/h2-5,12,15,17-19,22H,6-11H2,1H3,(H,25,26,27)/t12-,15-,17-,18-,19+/m0/s1

> <InChIKey>
XBZJQPNSUUABAM-SCYLSFHTSA-N

> <SMILES>
O=C(OC)[C@H]1[C@@H](OS(O)(=O)=O)CC[C@@H]2[C@@H]1C[C@H]3C=4NC=5C=CC=CC5C4CCN3C2

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H26N2O6S

> <Major_Isotope_Mass>
434.15115755200003

> <ALogP>
1.2628999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01452

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
Yohimbine

> <Precursor_SMILES>
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2

> <Precursor_InChI>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1

> <Precursor_InChIKey>
BLGXFZZNTVWLAY-SCYLSFHTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
354.1943

$$$$
BTM01453
  CDK     01272321382D

 35 37  0  0  1  0  0  0  0  0999 V2000
    3.0980   -0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4000   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9000    1.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    5.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    5.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6143    4.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151    4.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    5.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650    5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8835    8.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    8.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048    1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  2  0  0  0  0 
  4 23  1  1  0  0  0 
 24 21  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O11/c1-12-6-5-9-14(25)8-4-2-3-7-13-10-15(11-16(26)17(13)23(32)33-12)34-24-20(29)18(27)19(28)21(35-24)22(30)31/h3,7,10-12,18-21,24,26-29H,2,4-6,8-9H2,1H3,(H,30,31)/b7-3+/t12-,18?,19?,20?,21?,24?/m0/s1

> <InChIKey>
FZLJLIKPCMZUSJ-QYWHEJFTSA-N

> <SMILES>
O=C1O[C@H](CCCC(=O)CCC/C=C/C=2C1=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O11

> <Major_Isotope_Mass>
494.17881178

> <ALogP>
-0.9795000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01453

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Zearalenone

> <Precursor_SMILES>
C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1

> <Precursor_InChI>
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1

> <Precursor_InChIKey>
MBMQEIFVQACCCH-QBODLPLBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
318.1467

$$$$
BTM01454
  CDK     01272321382D

 35 37  0  0  1  0  0  0  0  0999 V2000
    3.0980   -0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4000   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9000    1.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    5.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -0.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3637    0.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226    1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    3.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548    3.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3593   -2.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044   -3.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  2  0  0  0  0 
  4 23  1  1  0  0  0 
 24 18  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C24H30O11/c1-12-6-5-9-14(25)8-4-2-3-7-13-10-15(26)11-16(17(13)23(32)33-12)34-24-20(29)18(27)19(28)21(35-24)22(30)31/h3,7,10-12,18-21,24,26-29H,2,4-6,8-9H2,1H3,(H,30,31)/b7-3+/t12-,18?,19?,20?,21?,24?/m0/s1

> <InChIKey>
KZCPTLHDEBXCLF-QYWHEJFTSA-N

> <SMILES>
O=C1O[C@H](CCCC(=O)CCC/C=C/C=2C1=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(O)C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C24H30O11

> <Major_Isotope_Mass>
494.17881178

> <ALogP>
-0.9795000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01454

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
Zearalenone

> <Precursor_SMILES>
C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1

> <Precursor_InChI>
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1

> <Precursor_InChIKey>
MBMQEIFVQACCCH-QBODLPLBSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
318.1467

$$$$
BTM01455
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
    2.6064    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    3.7545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0777    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9941    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4722    3.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323    5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    4.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    6.0480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3050    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    5.1667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    5.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  1  0  0  0 
  3  4  3  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 10 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O9/c1-11(6-8-22)5-7-21(12(2)9-13(23)10-20(21,3)4)30-19-16(26)14(24)15(25)17(29-19)18(27)28/h6,12-17,19,22-26H,8-10H2,1-4H3,(H,27,28)/b11-6+/t12-,13-,14?,15?,16?,17?,19?,21+/m1/s1

> <InChIKey>
JTCRQWMEWNLSPQ-VDQUNQOGSA-N

> <SMILES>
O([C@]1(C#C/C(=C/CO)/C)C(C[C@H](O)C[C@H]1C)(C)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O9

> <Major_Isotope_Mass>
428.204632604

> <ALogP>
-0.4790999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01455

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
[1S-[1alpha,1(E),4alpha,6beta]]-1-(5-Hydroxy-3-methyl-3-penten-1-ynyl)-2,2,6-trimethyl-1,4-cyclohexanediol

> <Precursor_SMILES>
C[C@@H]1C[C@@H](O)CC(C)(C)[C@]1(O)C#C\C(C)=C\CO

> <Precursor_InChI>
InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1

> <Precursor_InChIKey>
AJDYPKBZJGFSDZ-VXLSFFSTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1725

$$$$
BTM01456
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
    1.0126    2.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    3.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9711    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682    3.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    5.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    4.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4108    5.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    5.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    4.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7859    5.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   11.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   10.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    9.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    9.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    7.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    7.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    7.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045    9.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   10.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   10.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   11.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  1  0  0  0 
  3  4  3  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 10 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O9/c1-11(6-8-22)5-7-21(28)12(2)9-13(10-20(21,3)4)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h6,12-17,19,22-25,28H,8-10H2,1-4H3,(H,26,27)/b11-6+/t12-,13-,14?,15?,16?,17?,19?,21+/m1/s1

> <InChIKey>
NWSBFMMXXQHUNC-VDQUNQOGSA-N

> <SMILES>
O[C@]1(C#C/C(=C/CO)/C)C(C[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)C[C@H]1C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O9

> <Major_Isotope_Mass>
428.204632604

> <ALogP>
-0.4790999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01456

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
[1S-[1alpha,1(E),4alpha,6beta]]-1-(5-Hydroxy-3-methyl-3-penten-1-ynyl)-2,2,6-trimethyl-1,4-cyclohexanediol

> <Precursor_SMILES>
C[C@@H]1C[C@@H](O)CC(C)(C)[C@]1(O)C#C\C(C)=C\CO

> <Precursor_InChI>
InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1

> <Precursor_InChIKey>
AJDYPKBZJGFSDZ-VXLSFFSTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1725

$$$$
BTM01457
  CDK     01272321382D

 30 31  0  0  1  0  0  0  0  0999 V2000
    1.4956   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.1667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8240    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.3459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9081    0.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    1.2418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9697    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2175    6.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184    5.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181    4.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6194    6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    8.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    8.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    8.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244   10.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6194    8.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    8.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  1  0  0  0 
  3  4  3  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 10 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  8  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H32O9/c1-11(5-7-21(28)12(2)9-13(22)10-20(21,3)4)6-8-29-19-16(25)14(23)15(24)17(30-19)18(26)27/h6,12-17,19,22-25,28H,8-10H2,1-4H3,(H,26,27)/b11-6+/t12-,13-,14?,15?,16?,17?,19?,21+/m1/s1

> <InChIKey>
LEBFHLSXCXANSL-VDQUNQOGSA-N

> <SMILES>
O[C@]1(C#C/C(=C/COC2OC(C(O)=O)C(C(C2O)O)O)/C)C(C[C@H](O)C[C@H]1C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H32O9

> <Major_Isotope_Mass>
428.204632604

> <ALogP>
-0.4790999999999995

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01457

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
[1S-[1alpha,1(E),4alpha,6beta]]-1-(5-Hydroxy-3-methyl-3-penten-1-ynyl)-2,2,6-trimethyl-1,4-cyclohexanediol

> <Precursor_SMILES>
C[C@@H]1C[C@@H](O)CC(C)(C)[C@]1(O)C#C\C(C)=C\CO

> <Precursor_InChI>
InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1

> <Precursor_InChIKey>
AJDYPKBZJGFSDZ-VXLSFFSTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1725

$$$$
BTM01458
  CDK     01272321382D

 22 22  0  0  1  0  0  0  0  0999 V2000
    5.2664    5.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    3.8294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3024    3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    3.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    5.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786    4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    2.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6778    1.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801    2.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4810    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    5.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    4.8232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    4.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    3.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  1  0  0  0 
  3  4  3  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 10 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20  8  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O6S/c1-11(6-8-21-22(18,19)20)5-7-15(17)12(2)9-13(16)10-14(15,3)4/h6,12-13,16-17H,8-10H2,1-4H3,(H,18,19,20)/b11-6+/t12-,13-,15+/m1/s1

> <InChIKey>
ATDSJJWGKVLYCQ-VXLSFFSTSA-N

> <SMILES>
O[C@]1(C#C/C(=C/COS(O)(=O)=O)/C)C(C[C@H](O)C[C@H]1C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O6S

> <Major_Isotope_Mass>
332.129359488

> <ALogP>
1.1167999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01458

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
[1S-[1alpha,1(E),4alpha,6beta]]-1-(5-Hydroxy-3-methyl-3-penten-1-ynyl)-2,2,6-trimethyl-1,4-cyclohexanediol

> <Precursor_SMILES>
C[C@@H]1C[C@@H](O)CC(C)(C)[C@]1(O)C#C\C(C)=C\CO

> <Precursor_InChI>
InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1

> <Precursor_InChIKey>
AJDYPKBZJGFSDZ-VXLSFFSTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1725

$$$$
BTM01459
  CDK     01272321382D

 22 22  0  0  1  0  0  0  0  0999 V2000
    0.5658    2.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3982    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585    2.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9772   -0.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -0.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2196   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.1176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  1  0  0  0 
  3  4  3  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2 15  1  0  0  0  0 
 15 16  1  1  0  0  0 
 10 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  2  0  0  0  0 
 20 13  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C15H24O6S/c1-11(6-8-16)5-7-15(17)12(2)9-13(10-14(15,3)4)21-22(18,19)20/h6,12-13,16-17H,8-10H2,1-4H3,(H,18,19,20)/b11-6+/t12-,13-,15+/m1/s1

> <InChIKey>
UPZGIVZDIWZCSQ-VXLSFFSTSA-N

> <SMILES>
O[C@]1(C#C/C(=C/CO)/C)C(C[C@H](OS(O)(=O)=O)C[C@H]1C)(C)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C15H24O6S

> <Major_Isotope_Mass>
332.129359488

> <ALogP>
1.1167999999999987

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01459

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
[1S-[1alpha,1(E),4alpha,6beta]]-1-(5-Hydroxy-3-methyl-3-penten-1-ynyl)-2,2,6-trimethyl-1,4-cyclohexanediol

> <Precursor_SMILES>
C[C@@H]1C[C@@H](O)CC(C)(C)[C@]1(O)C#C\C(C)=C\CO

> <Precursor_InChI>
InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1

> <Precursor_InChIKey>
AJDYPKBZJGFSDZ-VXLSFFSTSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
252.1725

$$$$
BTM01460
  CDK     01272321382D

 49 54  0  0  0  0  0  0  0  0999 V2000
   -3.8574   -1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    4.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    5.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    7.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    7.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    7.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -6.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -6.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -8.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -9.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -8.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -0.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437   -6.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256   -5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9856   -4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475   -5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0288   -3.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -4.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -6.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -7.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154   -7.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
  8 13  1  0  0  0  0 
  6 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3 15  2  0  0  0  0 
  5 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4 19  2  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 23 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 20 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
 32 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 29 37  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43  1  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 41 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C39H41N3O7/c1-41(2)27-18-14-24(15-19-27)39(25-16-20-28(21-17-25)42(3)4,49-38-35(45)33(43)34(44)36(48-38)37(46)47)31-22-23-32(30-13-9-8-12-29(30)31)40-26-10-6-5-7-11-26/h5-23,33-36,38,40,43-45H,1-4H3,(H,46,47)

> <InChIKey>
PLFGBOICPXNBMA-UHFFFAOYSA-N

> <SMILES>
O(C(C=1C=2C(C(NC3=CC=CC=C3)=CC1)=CC=CC2)(C4=CC=C(N(C)C)C=C4)C5=CC=C(N(C)C)C=C5)C6OC(C(O)=O)C(C(C6O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C39H41N3O7

> <Major_Isotope_Mass>
663.294450652

> <ALogP>
5.9251999999999985

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01460

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha,alpha-bis[4-(Dimethylamino)phenyl]-4-(phenylamino)-1-naphthalenemethanol

> <Precursor_SMILES>
CN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=C2C=CC=CC2=C(NC2=CC=CC=C2)C=C1

> <Precursor_InChI>
InChI=1S/C33H33N3O/c1-35(2)27-18-14-24(15-19-27)33(37,25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23,34,37H,1-4H3

> <Precursor_InChIKey>
WNDULEJVCPEASN-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
487.2623

$$$$
BTM01461
  CDK     01272321382D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -1.3165    4.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    3.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6077    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    5.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    4.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  6  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  1  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C14H18O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-7,9-12,14-17H,1H3,(H,18,19)/t7-,9?,10?,11?,12?,14?/m0/s1

> <InChIKey>
LLURZZQATGMQGS-RDFSAKHESA-N

> <SMILES>
O([C@H](C1=CC=CC=C1)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C14H18O7

> <Major_Isotope_Mass>
298.105252916

> <ALogP>
-0.4298999999999997

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01461

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Methylbenzyl alcohol

> <Precursor_SMILES>
CC(O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

> <Precursor_InChIKey>
WAPNOHKVXSQRPX-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM01462
  CDK     01272321382D

 13 13  0  0  1  0  0  0  0  0999 V2000
    0.6894    2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.3776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9087    2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    4.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    1.3776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    0.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  3  8  1  0  0  0  0 
  2  9  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C8H10O4S/c1-7(12-13(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)/t7-/m0/s1

> <InChIKey>
VNDBLVCYRNEQQV-ZETCQYMHSA-N

> <SMILES>
O([C@H](C1=CC=CC=C1)C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C8H10O4S

> <Major_Isotope_Mass>
202.02997979999998

> <ALogP>
1.1660000000000001

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01462

> <Reaction>
Sulfation of secondary alcohol

> <Reaction_ID>
BTMR0502

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Methylbenzyl alcohol

> <Precursor_SMILES>
CC(O)C1=CC=CC=C1

> <Precursor_InChI>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

> <Precursor_InChIKey>
WAPNOHKVXSQRPX-ZETCQYMHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
122.0731

$$$$
BTM01463
  CDK     01272321382D

 23 24  0  0  1  0  0  0  0  0999 V2000
    1.2121    1.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.2348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792   -0.5197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3277    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    2.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    3.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    6.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    4.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3  9  1  0  0  0  0 
  2 10  1  1  0  0  0 
  2 11  1  6  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H26O7/c1-8-4-6-9(7-5-8)16(2,3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h4,9-13,15,17-19H,5-7H2,1-3H3,(H,20,21)/t9-,10?,11?,12?,13?,15?/m1/s1

> <InChIKey>
PCKQQPBEXGJDQX-LHALRJPCSA-N

> <SMILES>
O([C@]([C@@H]1CC=C(C)CC1)(C)C)C2OC(C(O)=O)C(C(C2O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H26O7

> <Major_Isotope_Mass>
330.167853172

> <ALogP>
-0.5223999999999998

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01463

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
alpha-Terpineol

> <Precursor_SMILES>
CC1=CCC(CC1)C(C)(C)O

> <Precursor_InChI>
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1

> <Precursor_InChIKey>
WUOACPNHFRMFPN-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
154.1357

$$$$
BTM01464
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.3006   -0.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    4.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    4.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O7/c1-6-3-2-4-7(5-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

> <InChIKey>
ATTIQAQMYRUKGK-UHFFFAOYSA-N

> <SMILES>
O(C1=CC(=CC=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O7

> <Major_Isotope_Mass>
284.089602852

> <ALogP>
0.3740000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01464

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Cresol

> <Precursor_SMILES>
CC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

> <Precursor_InChIKey>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0575

$$$$
BTM01464
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.3006   -0.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    4.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    4.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  1  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H16O7/c1-6-3-2-4-7(5-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

> <InChIKey>
ATTIQAQMYRUKGK-UHFFFAOYSA-N

> <SMILES>
O(C1=CC(=CC=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H16O7

> <Major_Isotope_Mass>
284.089602852

> <ALogP>
0.3740000000000002

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01464

> <Reaction>
3-OH-Glucuronidation of a phenolic compound

> <Reaction_ID>
BTMR1231

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Cresol

> <Precursor_SMILES>
CC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

> <Precursor_InChIKey>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0575

$$$$
BTM01465
  CDK     01272321382D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.3325    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    5.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    3.5578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C7H8O4S/c1-6-3-2-4-7(5-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

> <InChIKey>
HZGJZZQVDDYIIO-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C7H8O4S

> <Major_Isotope_Mass>
188.01432973599998

> <ALogP>
1.7833999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01465

> <Reaction>
3-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0196

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Cresol

> <Precursor_SMILES>
CC1=CC(O)=CC=C1

> <Precursor_InChI>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

> <Precursor_InChIKey>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
108.0575

$$$$
BTM01466
  CDK     01272321382D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2958   -8.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -6.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -6.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -6.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -8.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -8.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009   -6.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -6.0066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   -6.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914   -6.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916   -4.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903   -6.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894   -6.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6884   -6.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881   -8.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2864   -6.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9878   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -4.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -3.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -3.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923   -0.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H24N4O7S/c1-10-3-2-4-11(7-10)21-18(29)30-9-13(16(26)20-8-15(24)25)22-14(23)6-5-12(19)17(27)28/h2-4,7,12-13H,5-6,8-9,19H2,1H3,(H,20,26)(H,21,29)(H,22,23)(H,24,25)(H,27,28)

> <InChIKey>
VNLWRJPXHMAFHS-UHFFFAOYSA-N

> <SMILES>
O=C(NC1=CC(=CC=C1)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H24N4O7S

> <Major_Isotope_Mass>
440.136570108

> <ALogP>
-0.49000000000000066

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01466

> <Reaction>
GSH-conjugation of isocyanate

> <Reaction_ID>
BTMR0219

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
m-Tolyl isocyanate

> <Precursor_SMILES>
CC1=CC=CC(=C1)N=C=O

> <Precursor_InChI>
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3

> <Precursor_InChIKey>
CPPGZWWUPFWALU-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
133.0527

$$$$
BTM01467
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1206    5.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    5.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    5.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    6.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    6.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    6.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    2.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    2.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    5.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H18O7/c1-3-8-5-6-10(9(4-2)7-8)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-7,11-14,16-19H,1-2H2,(H,20,21)

> <InChIKey>
PVOQJTIOERJBJU-UHFFFAOYSA-N

> <SMILES>
O(C1=C(C=C(C=C)C=C1)C=C)C2OC(C(O)C(O)C2O)C(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H18O7

> <Major_Isotope_Mass>
322.105252916

> <ALogP>
0.9911999999999993

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01467

> <Reaction>
Aromatic OH-glucuronidation

> <Reaction_ID>
BTMR0166

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
o,p-Divinylphenol

> <Precursor_SMILES>
OC1=C(C=C)C=C(C=C)C=C1

> <Precursor_InChI>
InChI=1S/C10H10O/c1-3-8-5-6-10(11)9(4-2)7-8/h3-7,11H,1-2H2

> <Precursor_InChIKey>
GZGSEMRMKBBQGA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.0731

$$$$
BTM01468
  CDK     01272321382D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.3255   -0.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -2.1080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -3.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 13  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H10O4S/c1-3-8-5-6-10(9(4-2)7-8)14-15(11,12)13/h3-7H,1-2H2,(H,11,12,13)

> <InChIKey>
NXXPZKKUTCBGHP-UHFFFAOYSA-N

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

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H10O4S

> <Major_Isotope_Mass>
226.02997979999998

> <ALogP>
2.4005999999999994

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01468

> <Reaction>
4-OH-Sulfonation of phenolic compound

> <Reaction_ID>
BTMR0197

> <Enzyme(s)>
EC 2.8.2.1

> <Biosystem>
HUMAN

> <Precursor_ID>
o,p-Divinylphenol

> <Precursor_SMILES>
OC1=C(C=C)C=C(C=C)C=C1

> <Precursor_InChI>
InChI=1S/C10H10O/c1-3-8-5-6-10(11)9(4-2)7-8/h3-7,11H,1-2H2

> <Precursor_InChIKey>
GZGSEMRMKBBQGA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
146.0731

$$$$
BTM01469
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.4813   -3.7038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -1.8075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -1.8232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -3.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -5.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -5.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H14F3NO6/c14-13(15,16)5-3-1-2-4-6(5)17-11-9(20)7(18)8(19)10(23-11)12(21)22/h1-4,7-11,17-20H,(H,21,22)

> <InChIKey>
OAPBPTGYBJWXEL-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H14F3NO6

> <Major_Isotope_Mass>
337.07732182800004

> <ALogP>
0.6551999999999999

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01469

> <Reaction>
Glucuronidation of primary aromatic amine

> <Reaction_ID>
BTMR0171

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
o-(Trifluoromethyl)aniline

> <Precursor_SMILES>
NC1=C(C=CC=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2

> <Precursor_InChIKey>
VBLXCTYLWZJBKA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0452

$$$$
BTM01470
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.2875   -0.8651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -1.5457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    0.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8F3NO/c1-6(14)13-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3,(H,13,14)

> <InChIKey>
OXDTZGRSCDEKGO-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C1=C(NC(=O)C)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8F3NO

> <Major_Isotope_Mass>
203.055798536

> <ALogP>
2.1237

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01470

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR0187

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
o-(Trifluoromethyl)aniline

> <Precursor_SMILES>
NC1=C(C=CC=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2

> <Precursor_InChIKey>
VBLXCTYLWZJBKA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0452

$$$$
BTM01470
  CDK     01272321382D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.2875   -0.8651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -1.5457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    0.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    3.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C9H8F3NO/c1-6(14)13-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3,(H,13,14)

> <InChIKey>
OXDTZGRSCDEKGO-UHFFFAOYSA-N

> <SMILES>
FC(F)(F)C1=C(NC(=O)C)C=CC=C1

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C9H8F3NO

> <Major_Isotope_Mass>
203.055798536

> <ALogP>
2.1237

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
0

> <Post_Em_Herbicide_Likeness_Violations>
0

> <Metabolite_ID>
BTM01470

> <Reaction>
N-Acetylation of arylamine

> <Reaction_ID>
BTMR1242

> <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

> <Biosystem>
HUMAN

> <Precursor_ID>
o-(Trifluoromethyl)aniline

> <Precursor_SMILES>
NC1=C(C=CC=C1)C(F)(F)F

> <Precursor_InChI>
InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2

> <Precursor_InChIKey>
VBLXCTYLWZJBKA-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
161.0452

$$$$
BTM01471
  CDK     01272321382D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.8347   -1.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -3.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171   -3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -4.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -3.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -5.7756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339   -7.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -8.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   -9.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837   -8.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335   -9.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837   -8.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833  -10.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8331  -12.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0833  -10.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -8.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -8.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335   -9.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833  -10.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331  -12.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331  -12.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829  -13.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C20H29N3O8S/c1-12-4-2-3-5-16(12)31-10-13(9-24)32-11-15(19(28)22-8-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,13-15,24H,6-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

> <InChIKey>
MUOCOCYISQCWNI-UHFFFAOYSA-N

> <SMILES>
OCC(COC1=C(C=CC=C1)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C20H29N3O8S

> <Major_Isotope_Mass>
471.167535888

> <ALogP>
-0.8287000000000013

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01471

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
o-Cresyl glycidyl ether

> <Precursor_SMILES>
CC1=CC=CC=C1OCC1CO1

> <Precursor_InChI>
InChI=1S/C10H12O2/c1-8-4-2-3-5-10(8)12-7-9-6-11-9/h2-5,9H,6-7H2,1H3/t9-/m1/s1

> <Precursor_InChIKey>
KFUSXMDYOPXKKT-SECBINFHSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
164.0837

$$$$
BTM01472
  CDK     01272321382D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5987   -3.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -4.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -5.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -6.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C13H18NO8S/c1-6-4-2-3-5-7(6)23(20,21)14-12-10(17)8(15)9(16)11(22-12)13(18)19/h2-5,8-12,15-17H,14H2,1H3,(H,18,19)

> <InChIKey>
JLZNTCNQLREKAK-UHFFFAOYSA-N

> <SMILES>
S(=O)(=O)([NH2]C1OC(C(O)C(O)C1O)C(O)=O)C2=C(C=CC=C2)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C13H18NO8S

> <Major_Isotope_Mass>
348.07531253599996

> <ALogP>
-0.6400999999999992

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01472

> <Reaction>
N-Glucuronidation of sulfonamide

> <Reaction_ID>
BTMR0170

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
o-Toluenesulfonamide

> <Precursor_SMILES>
CC1=C(C=CC=C1)S(N)(=O)=O

> <Precursor_InChI>
InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

> <Precursor_InChIKey>
YCMLQMDWSXFTIF-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
171.0353

$$$$
BTM01473
  CDK     01272321382D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1507    5.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2224    5.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C17H29N3O8S/c1-17(2,3)28-14(24)6-7-29-9-11(15(25)19-8-13(22)23)20-12(21)5-4-10(18)16(26)27/h10-11H,4-9,18H2,1-3H3,(H,19,25)(H,20,21)(H,22,23)(H,26,27)

> <InChIKey>
WPBPRYZNFLXRRZ-UHFFFAOYSA-N

> <SMILES>
O=C(OC(C)(C)C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C17H29N3O8S

> <Major_Isotope_Mass>
435.167535888

> <ALogP>
-1.677200000000003

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01473

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
tert-Butyl acrylate

> <Precursor_SMILES>
CC(C)(C)OC(=O)C=C

> <Precursor_InChI>
InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3

> <Precursor_InChIKey>
ISXSCDLOGDJUNJ-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
128.0837

$$$$
BTM01474
  CDK     01272321382D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.9920   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    4.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    3.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    4.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    1.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070    2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H18O7/c1-10(2,3)17-9-6(13)4(11)5(12)7(16-9)8(14)15/h4-7,9,11-13H,1-3H3,(H,14,15)

> <InChIKey>
GCXCPPYOGCFUST-UHFFFAOYSA-N

> <SMILES>
O(C(C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H18O7

> <Major_Isotope_Mass>
250.10525291599998

> <ALogP>
-1.0714000000000008

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01474

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
tert-Butyl alcohol

> <Precursor_SMILES>
CC(C)(C)O

> <Precursor_InChI>
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

> <Precursor_InChIKey>
DKGAVHZHDRPRBM-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
74.07316

$$$$
BTM01475
  CDK     01272321382D

 30 29  0  0  0  0  0  0  0  0999 V2000
   15.5885    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1507    5.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2224    5.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H31N3O8S/c1-10(17(28)29-18(2,3)4)8-30-9-12(15(25)20-7-14(23)24)21-13(22)6-5-11(19)16(26)27/h10-12H,5-9,19H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

> <InChIKey>
NQZVRKHNPNSGIZ-UHFFFAOYSA-N

> <SMILES>
O=C(OC(C)(C)C)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H31N3O8S

> <Major_Isotope_Mass>
449.18318595200003

> <ALogP>
-1.4172000000000022

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01475

> <Reaction>
GSH-conjugation of alpha,beta-unsaturated carbonyl

> <Reaction_ID>
BTMR0229

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
tert-Butyl methacrylate

> <Precursor_SMILES>
CC(=C)C(=O)OC(C)(C)C

> <Precursor_InChI>
InChI=1S/C8H14O2/c1-6(2)7(9)10-8(3,4)5/h1H2,2-5H3

> <Precursor_InChIKey>
SJMYWORNLPSJQO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
142.0993

$$$$
BTM01476
  CDK     01272321382D

 35 35  0  0  0  0  0  0  0  0999 V2000
  -10.4095    2.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3847   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6899    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9827   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3327    0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6027   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6027   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9054   -2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2007   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8752   -3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9469   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3327   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9827   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1043    2.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7867   -0.0107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959    0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -1.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    2.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -2.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -2.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7743   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0671   -2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0548   -3.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3723   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  2 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C23H35N3O8S/c1-23(2,3)14-4-6-15(7-5-14)34-12-16(11-27)35-13-18(21(31)25-10-20(29)30)26-19(28)9-8-17(24)22(32)33/h4-7,16-18,27H,8-13,24H2,1-3H3,(H,25,31)(H,26,28)(H,29,30)(H,32,33)

> <InChIKey>
DBAPEIMRRCYGOP-UHFFFAOYSA-N

> <SMILES>
OCC(COC1=CC=C(C(C)(C)C)C=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C23H35N3O8S

> <Major_Isotope_Mass>
513.21448608

> <ALogP>
0.08550000000000146

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01476

> <Reaction>
GSH-conjugation of epoxide

> <Reaction_ID>
BTMR0222

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
tert-Butyl phenyl glycidyl ether

> <Precursor_SMILES>
CC(C)(C)C1=CC=C(OCC2CO2)C=C1

> <Precursor_InChI>
InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1

> <Precursor_InChIKey>
HHRACYLRBOUBKM-LBPRGKRZSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
206.1306

$$$$
BTM01477
  CDK     01272321382D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.3187    2.5077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    4.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    2.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    4.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    5.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    4.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    5.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    7.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    7.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    7.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 18  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C18H34O6S/c1-9(2)16(3,4)17(5,6)18(7,8)25-15-12(21)10(19)11(20)13(24-15)14(22)23/h9-13,15,19-21H,1-8H3,(H,22,23)

> <InChIKey>
RQLZWBUDODYOGI-UHFFFAOYSA-N

> <SMILES>
S(C(C(C(C(C)C)(C)C)(C)C)(C)C)C1C(C(O)C(C(O1)C(O)=O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C18H34O6S

> <Major_Isotope_Mass>
378.20760980800003

> <ALogP>
1.6350999999999978

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01477

> <Reaction>
Thiol glucuronidation

> <Reaction_ID>
BTMR0179

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
tert-Dodecanethiol

> <Precursor_SMILES>
CC(C)C(C)(C)C(C)(C)C(C)(C)S

> <Precursor_InChI>
InChI=1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3

> <Precursor_InChIKey>
YAJYJWXEWKRTPO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1755

$$$$
BTM01478
  CDK     01272321382D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.9228    5.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    5.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    8.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    7.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    4.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    5.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    5.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0161    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3151    5.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3151    6.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6142    4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9132    5.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6142    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END
> <InChI>
InChI=1S/C22H41N3O6S2/c1-13(2)20(3,4)21(5,6)22(7,8)33-32-12-15(18(29)24-11-17(27)28)25-16(26)10-9-14(23)19(30)31/h13-15H,9-12,23H2,1-8H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

> <InChIKey>
VAHSLDCKMWIASK-UHFFFAOYSA-N

> <SMILES>
S(C(C(C(C(C)C)(C)C)(C)C)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C22H41N3O6S2

> <Major_Isotope_Mass>
507.243678032

> <ALogP>
0.919899999999997

> <Lipinski_Violations>
1

> <Insecticide_Likeness_Violations>
2

> <Post_Em_Herbicide_Likeness_Violations>
2

> <Metabolite_ID>
BTM01478

> <Reaction>
GSH-conjugation of sulfhydryl

> <Reaction_ID>
BTMR0221

> <Enzyme(s)>
EC 2.5.1.18

> <Biosystem>
HUMAN

> <Precursor_ID>
tert-Dodecanethiol

> <Precursor_SMILES>
CC(C)C(C)(C)C(C)(C)C(C)(C)S

> <Precursor_InChI>
InChI=1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3

> <Precursor_InChIKey>
YAJYJWXEWKRTPO-UHFFFAOYSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
202.1755

$$$$
BTM01479
  CDK     01272321382D

 28 28  0  0  1  0  0  0  0  0999 V2000
    5.4934    6.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    6.1211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2367    4.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    6.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    6.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    6.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    6.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4969    6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    4.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    4.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037    1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1047    2.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    1.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    4.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    6.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    8.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035    6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7051    6.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    3.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  2 16  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C21H34O7/c1-6-21(5,12-8-11-14(4)10-7-9-13(2)3)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h6,9,11,15-18,20,22-24H,1,7-8,10,12H2,2-5H3,(H,25,26)/b14-11+/t15?,16?,17?,18?,20?,21-/m1/s1

> <InChIKey>
DDBMMORPXZLFGB-SABCKCSHSA-N

> <SMILES>
O([C@](C=C)(CC/C=C(/CCC=C(C)C)\C)C)C1OC(C(O)=O)C(C(C1O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C21H34O7

> <Major_Isotope_Mass>
398.230453428

> <ALogP>
2.0567

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01479

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Nerolidol

> <Precursor_SMILES>
CC(C)=CCC\C(C)=C\CCC(C)(O)C=C

> <Precursor_InChI>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1

> <Precursor_InChIKey>
FQTLCLSUCSAZDY-ATGUSINASA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
222.1983

$$$$
BTM01480
  CDK     01272321382D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.8171    7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    7.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    5.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    2.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -1.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -1.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   13.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   12.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   11.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   11.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   10.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    9.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   10.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070    9.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   11.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918   12.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   12.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   13.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 11 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C16H21N5O7/c1-7(2-3-17-13-8-14(19-5-18-8)21-6-20-13)4-27-16-11(24)9(22)10(23)12(28-16)15(25)26/h2,5-6,9-12,16,22-24H,3-4H2,1H3,(H,25,26)(H2,17,18,19,20,21)/b7-2+

> <InChIKey>
SVCYESPMNBVMGC-FARCUNLSSA-N

> <SMILES>
O(C/C(=C/CNC1=NC=NC2=C1N=CN2)/C)C3OC(C(O)=O)C(C(C3O)O)O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C16H21N5O7

> <Major_Isotope_Mass>
395.14409801200003

> <ALogP>
-1.3781

> <Lipinski_Violations>
2

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01480

> <Reaction>
Alkyl-OH-glucuronidation

> <Reaction_ID>
BTMR0165

> <Enzyme(s)>
EC 2.4.1.17

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Zeatin

> <Precursor_SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N=CN2

> <Precursor_InChI>
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

> <Precursor_InChIKey>
UZKQTCBAMSWPJD-FARCUNLSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
219.1120

$$$$
BTM01481
  CDK     01272321382D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.8171    7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    7.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    5.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    2.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -1.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -1.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162   10.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    9.4200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    9.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   10.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  7 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 11 15  1  0  0  0  0 
  3 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18  1  1  0  0  0  0 
M  END
> <InChI>
InChI=1S/C10H13N5O4S/c1-7(4-19-20(16,17)18)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6H,3-4H2,1H3,(H,16,17,18)(H2,11,12,13,14,15)/b7-2+

> <InChIKey>
ADQDLRZILBDTBE-FARCUNLSSA-N

> <SMILES>
O(C/C(=C/CNC1=NC=NC2=C1N=CN2)/C)S(O)(=O)=O

> <Synonyms>


> <PUBCHEM_CID>


> <Molecular_formula>
C10H13N5O4S

> <Major_Isotope_Mass>
299.068824896

> <ALogP>
0.21780000000000016

> <Lipinski_Violations>
0

> <Insecticide_Likeness_Violations>
1

> <Post_Em_Herbicide_Likeness_Violations>
1

> <Metabolite_ID>
BTM01481

> <Reaction>
Sulfation of primary alcohol

> <Reaction_ID>
BTMR0501

> <Enzyme(s)>
EC 2.8.2.2

> <Biosystem>
HUMAN

> <Precursor_ID>
trans-Zeatin

> <Precursor_SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N=CN2

> <Precursor_InChI>
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

> <Precursor_InChIKey>
UZKQTCBAMSWPJD-FARCUNLSSA-N

> <Precursor_ALogP>


> <Precursor_Major_Isotope_Mass>
219.1120

$$$$
