# cl_id

name: (20S)-17,20,21-trihydroxypregn-4-en-3-one
cas: 3946-10-9
formula: C21H32O4
inchikey: XNFSGLNHLVHCFT-MQWPULPWSA-N
norman_susdat_id: NS00050002
pubchem_cid: 107483
smiles: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(O)CO)C2(C)CC1
inchi:
InChI=1/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3


name: Stearyl phosphate
cas: 39471-52-8
chemspiderid: 68769
formula: C18H39O4P1
inchikey: UHGIMQLJWRAPLT-UHFFFAOYSA-N
norman_susdat_id: NS00040723
pubchem_cid: NA
smiles: CCCCCCCCCCCCCCCCCCOP(O)(O)=O
inchi:
InChI=1S/C18H39O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h2-18H2,1H3,(H2,19,20,21)


name: Carminomycin
cas: 39472-31-6
chebiid: CHEBI:31359
chemspiderid: 391926
dtxsid: DTXSID3022742
formula: C26H27N1O10
inchikey: XREUEWVEMYWFFA-CSKJXFQVSA-N
norman_susdat_id: NS00011901
pubchem_cid: 443831
smiles: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)O)O)(C(=O)C)O)N)O
inchi:
InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1


name: Boceprevir
cas: 394730-60-0
chemspiderid: 8499830
formula: C27H45N5O5
inchikey: LHHCSNFAOIFYRV-UHFFFAOYSA-N
norman_susdat_id: NS00040703
pubchem_cid: 10324367
smiles: CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
inchi:
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)


name: 1,10-Phenanthroline-3,8-dicarboxylic acid, 4,7-dihydroxy-, diethyl ester
cas: 39479-71-5
chemspiderid: 110565
dtxsid: DTXSID3068176
formula: C18H16N2O6
inchikey: PMZGJTQGPUEOKK-UHFFFAOYSA-N
norman_susdat_id: NS00030582
pubchem_cid: 124065
smiles: CCOC(=O)c1c[nH]c2c(ccc3c2[nH]cc(C(=O)OCC)c3=O)c1=O
inchi:
InChI=1S/C18H16N2O6/c1-3-25-17(23)11-7-19-13-9(15(11)21)5-6-10-14(13)20-8-12(16(10)22)18(24)26-4-2/h5-8H,3-4H2,1-2H3,(H,19,21)(H,20,22)


name: 1-(10-(3-Chloropropyl)-10H-phenothiazin-2-yl)ethan-1-one
cas: 39481-55-5
chemspiderid: 2284085
dtxsid: DTXSID90192620
formula: C17H16Cl1N1O1S1
inchikey: LSYMJLKGKFWMLP-UHFFFAOYSA-N
norman_susdat_id: NS00030584
pubchem_cid: 3016079
smiles: CC(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1
inchi:
InChI=1S/C17H16ClNOS/c1-12(20)13-7-8-17-15(11-13)19(10-4-9-18)14-5-2-3-6-16(14)21-17/h2-3,5-8,11H,4,9-10H2,1H3


name: Bis(2,4-dichloro-5-nitrophenyl) carbonate
cas: 39489-75-3
chemspiderid: 2284086
dtxsid: DTXSID70192623
formula: C13H4Cl4N2O7
inchikey: CVUDBPILLYLOSC-UHFFFAOYSA-N
norman_susdat_id: NS00006970
pubchem_cid: 3016080
smiles: [O-][N+](=O)c1cc(OC(=O)Oc2cc(c(Cl)cc2Cl)[N+]([O-])=O)c(Cl)cc1Cl
inchi:
InChI=1S/C13H4Cl4N2O7/c14-5-1-7(16)11(3-9(5)18(21)22)25-13(20)26-12-4-10(19(23)24)6(15)2-8(12)17/h1-4H


name: Gabexate
cas: 39492-01-8
chebiid: CHEBI:93036
dtxsid: DTXSID9048566
formula: C16H23N3O4
inchikey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
norman_susdat_id: NS00068787
pubchem_cid: 3447
smiles: CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
inchi:
InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)


name: Isoxsuprine
cas: 395-28-8
chebiid: CHEBI:91855
chemspiderid: 3651
dtxsid: DTXSID9023178
formula: C18H23N1O3
inchikey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
norman_susdat_id: NS00010015
pubchem_cid: 3783
smiles: CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
inchi:
InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3


name: CC-401
cas: 395104-30-0
chebiid: CHEBI:91437
dtxsid: DTXSID40192650
formula: C22H24N6O
inchikey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
norman_susdat_id: NS00072293
pubchem_cid: 10430360
smiles: c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1
inchi:
InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)


name: Cyphenothrin
cas: 39515-40-7
chebiid: CHEBI:31450
chemspiderid: 35087
dtxsid: DTXSID4032536
formula: C24H25N1O3
inchikey: FJDPATXIBIBRIM-UHFFFAOYSA-N
norman_susdat_id: NS00009724
pubchem_cid: 38283
smiles: CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
inchi:
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3


name: Glycine, N-(carboxymethyl)-N-[(9,10-dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenyl)methyl]-
cas: 3952-78-1
chebiid: CHEBI:53088
chemspiderid: 58641
dtxsid: DTXSID4063240
formula: C19H15N1O8
inchikey: PWIGYBONXWGOQE-UHFFFAOYSA-N
norman_susdat_id: NS00030594
pubchem_cid: 65132
smiles: OC(=O)CN(CC(=O)O)Cc1c(O)c(O)c2C(=O)c3c(cccc3)C(=O)c2c1
inchi:
InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)


name: Potassium 1-(ß-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate
cas: 3952-98-5
formula: C10H17NO9S2
inchikey: QKFAFSGJTMHRRY-XNTWFIRCSA-M
norman_susdat_id: NS00049337
pubchem_cid: 417411
smiles: [K+].O=S(=O)([O-])ON=C(SC1OC(CO)C(O)C(O)C1O)CC=C
inchi:
InChI=1/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1


name: Bromohexyltriphenylphosphorane
cas: 39521-32-9
dtxsid: DTXSID70960142
formula: C24H28BrP
inchikey: GRUNMMBFHPBIDT-UHFFFAOYSA-N
norman_susdat_id: NS00057963
pubchem_cid: 621687
smiles: BrP(C=1C=CC=CC1)(C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCC
inchi:
InChI=1/C24H28BrP/c1-2-3-4-14-21-26(25,22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h5-13,15-20H,2-4,14,21H2,1H3


name: Alanylglutamine
cas: 39537-23-0
chebiid: CHEBI:74387
chemspiderid: 110464
dtxsid: DTXSID20192658
formula: C8H15N3O4
inchikey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
norman_susdat_id: NS00006426
pubchem_cid: 123935
smiles: C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
inchi:
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1


name: Bentos
cas: 39543-79-8
dtxsid: DTXSID80865957
formula: C16H21NO4
inchikey: ZPQPDBIHYCBNIG-CYBMUJFWSA-N
norman_susdat_id: NS00068039
smiles: CC(=O)c1cc2cccc(OC[C@H](O)CNC(C)C)c2o1
inchi:
InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3/t13-/m1/s1


name: Benzotript
cas: 39544-74-6
formula: C18H15ClN2O3
inchikey: QJERBBQXOMUURJ-INIZCTEOSA-N
norman_susdat_id: NS00089167
smiles: OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3ccc(Cl)cc3
inchi:
InChI=1/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)


name: befunolol
cas: 39552-01-7
chebiid: CHEBI:135212
chemspiderid: 2219
formula: C16H21N1O4
inchikey: ZPQPDBIHYCBNIG-UHFFFAOYSA-N
norman_susdat_id: NS00009059
pubchem_cid: 2309
smiles: CC(C)NCC(O)COc1cccc2cc(oc12)C(C)=O
inchi:
InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3


name: 3-[[2-(4-pyridyl)ethyl]thio]-DL-valine
cas: 39555-40-3
dtxsid: DTXSID50960160
formula: C12H18N2O2S
inchikey: FTTQQYAWBJGECY-SNVBAGLBSA-N
norman_susdat_id: NS00059073
pubchem_cid: NA
smiles: O=C(O)C(N)C(SCCC=1C=CN=CC1)(C)C
inchi:
InChI=1/C12H18N2O2S/c1-12(2,10(13)11(15)16)17-8-5-9-3-6-14-7-4-9/h3-4,6-7,10H,5,8,13H2,1-2H3,(H,15,16)


name: Disodium 1-[[[1,1'-biphenyl]-4-ylcarbonyl]amino]anthracene-9,10-diyl disulphate
cas: 3956-62-5
dtxsid: DTXSID20890566
formula: C27H19NO9S2
inchikey: HQEPXGMRHLRSMK-UHFFFAOYSA-L
norman_susdat_id: NS00049354
pubchem_cid: 160727
inchi:
InChI=1/C27H19NO9S2.2Na/c29-27(19-15-13-18(14-16-19)17-7-2-1-3-8-17)28-23-12-6-11-22-24(23)26(37-39(33,34)35)21-10-5-4-9-20(21)25(22)36-38(30,31)32;;/h1-16H,(H,28,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC=CC2=C(OS(=O)(=O)[O-])C=3C=CC=CC3C(OS(=O)(=O)[O-])=C12)C=4C=CC(=CC4)C=5C=CC=CC5


name: 1,4-Benzenediamine, N,N,N',N'-tetrakis[4-(diethylamino)phenyl]-
cas: 3956-73-8
chemspiderid: 69967
dtxsid: DTXSID4063244
formula: C46H60N6
inchikey: CEASIDDAJACXTG-UHFFFAOYSA-N
norman_susdat_id: NS00030602
pubchem_cid: 77562
smiles: CCN(CC)c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC
inchi:
InChI=1S/C46H60N6/c1-9-47(10-2)37-17-25-41(26-18-37)51(42-27-19-38(20-28-42)48(11-3)12-4)45-33-35-46(36-34-45)52(43-29-21-39(22-30-43)49(13-5)14-6)44-31-23-40(24-32-44)50(15-7)16-8/h17-36H,9-16H2,1-8H3


name: Nitrendipine
cas: 39562-70-4
chebiid: CHEBI:7582
chemspiderid: 4351
dtxsid: DTXSID0023373
formula: C18H20N2O6
inchikey: PVHUJELLJLJGLN-UHFFFAOYSA-N
norman_susdat_id: NS00007571
pubchem_cid: 4507
smiles: CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC
inchi:
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3


name: Cloranolol
cas: 39563-28-5
dtxsid: DTXSID30865962
formula: C13H19Cl2NO2
inchikey: XYCMOTOFHFTUIU-JTQLQIEISA-N
norman_susdat_id: NS00068040
smiles: CC(C)(C)NC[C@H](O)COc1cc(Cl)ccc1Cl
inchi:
InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/t10-/m0/s1


name: Imrecoxib
cas: 395683-14-4
formula: C21H23NO3S
inchikey: AXMZZGKKZDJGAZ-UHFFFAOYSA-N
norman_susdat_id: NS00069613
pubchem_cid: 11682175
smiles: CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
inchi:
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3


name: 1,3-Benzenedimethanol, 5,5'-(1-methylethylidene)bis[2-hydroxy-
cas: 3957-22-0
chemspiderid: 69969
dtxsid: DTXSID9063245
formula: C19H24O6
inchikey: ZRIRUWWYQXWRNY-UHFFFAOYSA-N
norman_susdat_id: NS00030613
pubchem_cid: 77564
smiles: CC(C)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1
inchi:
InChI=1S/C19H24O6/c1-19(2,15-3-11(7-20)17(24)12(4-15)8-21)16-5-13(9-22)18(25)14(6-16)10-23/h3-6,20-25H,7-10H2,1-2H3


name: Triphenylstibine sulphide
cas: 3958-19-8
formula: C18H15SSb
inchikey: VLSAAACBQLMOTB-UHFFFAOYSA-N
norman_susdat_id: NS00083286
smiles: S=[Sb](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/3C6H5.S.Sb/c3*1-2-4-6-5-3-1;;/h3*1-5H;;/rC18H15SSb/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H


cas: 39582-26-8
chemspiderid: 2341765
dtxsid: DTXSID7068184
formula: C22H18N2O8S2
inchikey: BTPLLUBOBWCWLF-UHFFFAOYSA-N
norman_susdat_id: NS00030616
pubchem_cid: 3084747
smiles: Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cc(ccc2)S(=O)(=O)CCO)cc1S(=O)(=O)O
name:
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[3-[(2-hydroxyethyl)sulfonyl]phenyl]amino]-9,10-dioxo-

inchi:
InChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32)


cas: 39599-05-8
chemspiderid: 21230194
dtxsid: DTXSID70192709
formula: C32H48O9
inchikey: MNWYUTSRDLJKPG-ZHUXBUKFSA-N
norman_susdat_id: NS00030622
pubchem_cid: 56843098
smiles: CC1OC(CC(O)C1O)OC1CCC23COC(C)(C)OC2(CCC2C3CCC3(C)C(CCC23O)C2=CC(=O)OC2)C1
name:
(3beta,5beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-5,19-(isopropylidenebis(oxy))card-20(22)-enolide

inchi:
InChI=1S/C32H48O9/c1-18-27(35)24(33)14-26(39-18)40-20-5-10-30-17-38-28(2,3)41-31(30,15-20)11-7-23-22(30)6-9-29(4)21(8-12-32(23,29)36)19-13-25(34)37-16-19/h13,18,20-24,26-27,33,35-36H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23+,24+,26+,27+,29-,30-,31-,32+/m1/s1


name: Triamterene
cas: 396-01-0
chebiid: CHEBI:9671
chemspiderid: 5345
dtxsid: DTXSID6021373
formula: C12H11N7
inchikey: FNYLWPVRPXGIIP-UHFFFAOYSA-N
norman_susdat_id: NS00010256
pubchem_cid: 5546
smiles: C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N
inchi:
InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)


name: 8-Hydroxy-delta(9)-tetrahydrocannabinol (OH-THC)
cas: 396-31-6
chemspiderid: 148363
dtxsid: DTXSID10188525
formula: C21H30O3
inchikey: INKUWBOHCFHXTJ-BRWVUGGUSA-N
norman_susdat_id: NS00000177
pubchem_cid: 169652
smiles: Oc2cc(cc1OC([C@@H]3C[C@@H](O)/C(=C[C@H]3c12)C)(C)C)CCCCC
inchi:
InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17-/m1/s1


name: N~2~,N~2~,N~4~,N~4~-Tetrabutyl-6-chloro-1,3,5-triazine-2,4-diamine
cas: 39605-45-3
chemspiderid: 2979863
dtxsid: DTXSID60395909
formula: C19H36Cl1N5
inchikey: VVISQEKWYPFFLK-UHFFFAOYSA-N
norman_susdat_id: NS00007134
pubchem_cid: 3750346
smiles: CCCCN(CCCC)c1nc(Cl)nc(n1)N(CCCC)CCCC
inchi:
InChI=1S/C19H36ClN5/c1-5-9-13-24(14-10-6-2)18-21-17(20)22-19(23-18)25(15-11-7-3)16-12-8-4/h5-16H2,1-4H3


cas: 396091-16-0
formula: C22H20FN3O4
inchikey: RPGZQOOZHIEPJW-HNNXBMFYSA-N
norman_susdat_id: NS00070105
pubchem_cid: 448238
smiles: Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
name:
3-{3-[(2,3-dihydroxypropyl)amino]phenyl}-4-(5-fluoro-1-methyl-1h-indol-3-yl)-2,5-dihydro-1h-pyrrole-2,5-dione

inchi:
InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1


name: 4-[5-(Pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
cas: 396129-53-6
chebiid: CHEBI:92118
dtxsid: DTXSID90332266
formula: C17H12N4
inchikey: IBCXZJCWDGCXQT-UHFFFAOYSA-N
norman_susdat_id: NS00071287
pubchem_cid: 447966
smiles: c1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1
inchi:
InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)


name: Sodium 3-phenylsulphonylbenzenesulphonate
cas: 39616-92-7
formula: C12H10O5S2.Na
inchikey: AOHSPBYZNKDLIV-UHFFFAOYSA-M
norman_susdat_id: NS00089179
smiles: [Na+].[O-]S(=O)(=O)c1cccc(c1)S(=O)(=O)c2ccccc2
inchi:
InChI=1/C12H10O5S2.Na/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);/q;+1/p-1


name: (R)-2,3,4,5-tetrahydro-7,8-dimethoxy-3-methyl-1-phenyl-1H-3-benzazepinium hydrogen maleate
cas: 39624-66-3
dtxsid: DTXSID3045803
formula: C19H23NO2
inchikey: TYNKKGLBKXZIHX-XLOMBBFOSA-M
norman_susdat_id: NS00057630
pubchem_cid: 5024
smiles: O=C([O-])C=CC(=O)[O-].O(C=1C=C2C(=CC1OC)C(C=3C=CC=CC3)C[NH+](C)CC2)C
inchi:
InChI=1/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-1


name: Cannabinodiol
cas: 39624-81-2
chemspiderid: 9726124
formula: C21H26O2
inchikey: TWKHUZXSTKISQC-UHFFFAOYSA-N
norman_susdat_id: NS00018623
pubchem_cid: 11551346
smiles: CCCCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O
inchi:
InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3


name: 1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
cas: 39629-89-5
dtxsid: DTXSID60372432
formula: C11H11NO4
inchikey: FPQOSKXLHCTVED-ZETCQYMHSA-N
norman_susdat_id: NS00068248
pubchem_cid: 756618
smiles: O=C(O)[C@H]1CC(=O)N(c2ccccc2O)C1
inchi:
InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1


name: Disodium 4-amino-5-hydroxynaphthalene-2,7-disulphonate
cas: 3963-80-2
formula: C10H9NO7S2.2Na
inchikey: PHIMTKWJUXQMMA-UHFFFAOYSA-L
norman_susdat_id: NS00083966
smiles: [Na+].[Na+].Nc1cc(cc2cc(cc(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO7S2.2Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2


cas: 3963-81-3
formula: C13H17N3O.C4H7Cl3O2
inchikey: WJSLIOCJBDDBGK-UHFFFAOYSA-N
norman_susdat_id: NS00083287
smiles: CC(Cl)C(Cl)(Cl)C(O)O.CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2
name:
4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one, compound with 2,2,3-trichlorobutane-1,1-diol (1:1)

inchi:
InChI=1/C13H17N3O.C4H7Cl3O2/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;1-2(5)4(6,7)3(8)9/h5-9H,1-4H3;2-3,8-9H,1H3


name: 6-11-dihydro-11-(1-methylpiperidin-4-yl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol
cas: 3964-79-2
dtxsid: DTXSID70960263
formula: C20H24N2O
inchikey: SREPUDDANOISMH-UHFFFAOYSA-N
norman_susdat_id: NS00049356
pubchem_cid: 107201
smiles: OC1(C2=NC=CC=C2CCC=3C=CC=CC31)C4CCN(C)CC4
inchi:
InChI=1/C20H24N2O/c1-22-13-10-17(11-14-22)20(23)18-7-3-2-5-15(18)8-9-16-6-4-12-21-19(16)20/h2-7,12,17,23H,8-11,13-14H2,1H3


name: Azatadine
cas: 3964-81-6
chebiid: CHEBI:2946
chemspiderid: 18709
dtxsid: DTXSID6022636
formula: C20H22N2
inchikey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
norman_susdat_id: NS00007570
pubchem_cid: 19861
smiles: CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12
inchi:
InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3


name: 1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate
cas: 39648-67-4
chemspiderid: 89973
dtxsid: DTXSID50188685
formula: C20H13O4P1
inchikey: JEHUZVBIUCAMRZ-UHFFFAOYSA-N
norman_susdat_id: NS00001545
pubchem_cid: 99589
smiles: OP1(=O)Oc2ccc3ccccc3c2-c2c(O1)ccc1ccccc21
inchi:
InChI=1S/C20H13O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h1-12H,(H,21,22)


cas: 39649-76-8
dtxsid: DTXSID30960269
formula: C22H21ClN2O8
inchikey: PRDYRXHTBQXJAR-UHFFFAOYSA-N
norman_susdat_id: NS00057697
pubchem_cid: NA
smiles: O=C(N)C=1C(=O)C2(O)C(=O)C3(Cl)C(=O)C=4C(O)=CC=CC4C(=C)C3C(O)C2C(C1O)N(C)C.O=S(=O)(O)C1=CC=C(C=C1)C
name:
11a-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,11a,12,12a-decahydro-3,5,10,12a-tetrahydroxy-6-methylene-1,11,12-trioxonaphthacene-2-carboxamide mono(toluene-p-sulphonate)

inchi:
InChI=1/C22H21ClN2O8.C7H8O3S/c1-7-8-5-4-6-9(26)10(8)17(29)21(23)12(7)16(28)13-14(25(2)3)15(27)11(19(24)31)18(30)22(13,33)20(21)32;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,12-14,16,26-28,33H,1H2,2-3H3,(H2,24,31);2-5H,1H3,(H,8,9,10)


name: 2-Hydroxy-3-(stearoyloxy)propyl 5-oxo-L-prolinate
cas: 39659-52-4
chemspiderid: 18581549
dtxsid: DTXSID10192768
formula: C26H47N1O6
inchikey: FKXCEDMNPGAMRE-WCSIJFPASA-N
norman_susdat_id: NS00030643
pubchem_cid: 22838325
smiles: CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)C1CCC(=O)N1
inchi:
InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)32-20-22(28)21-33-26(31)23-18-19-24(29)27-23/h22-23,28H,2-21H2,1H3,(H,27,29)/t22-,23-/m1/s1


name: (1-methylethylidene)di-4,1-cyclohexanediyl bismethacrylate
cas: 39664-33-0
dtxsid: DTXSID00960276
formula: C23H36O4
inchikey: RIVWLNPMWPTCEP-UHFFFAOYSA-N
norman_susdat_id: NS00059149
pubchem_cid: 170237
smiles: O=C(OC1CCC(CC1)C(C)(C)C2CCC(OC(=O)C(=C)C)CC2)C(=C)C
inchi:
InChI=1/C23H36O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h17-20H,1,3,7-14H2,2,4-6H3


name: Butyramide, 4-diisopropylamino-2,2-diphenyl-
cas: 39666-27-8
chemspiderid: 35112
dtxsid: DTXSID80192770
formula: C22H30N2O1
inchikey: KNIVGGRCJWRCDV-UHFFFAOYSA-N
norman_susdat_id: NS00030644
pubchem_cid: 38310
smiles: CC(C)N(CCC(C(=O)N)(c1ccccc1)c1ccccc1)C(C)C
inchi:
InChI=1S/C22H30N2O/c1-17(2)24(18(3)4)16-15-22(21(23)25,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3,(H2,23,25)


name: Propyl N-[[5-methyl-2-(isopropyl)cyclohexyl]carbonyl]glycinate
cas: 39668-79-6
dtxsid: DTXSID10960282
formula: C16H29NO3
inchikey: NOHWSHIQJRPKOC-UHFFFAOYSA-N
norman_susdat_id: NS00057699
pubchem_cid: 56843152
smiles: O=C(OCCC)CNC(=O)C1CC(C)CCC1C(C)C
inchi:
InChI=1/C16H29NO3/c1-5-8-20-15(18)10-17-16(19)14-9-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3,(H,17,19)


name: 2-[[4-[bis(2-bromopropyl)amino]-2-tolyl]azo]benzoic acid
cas: 39669-49-3
dtxsid: DTXSID90960285
formula: C20H23Br2N3O2
inchikey: IUBPTOPNFAZJQA-UHFFFAOYSA-N
norman_susdat_id: NS00057700
pubchem_cid: 38312
smiles: O=C(O)C=1C=CC=CC1N=NC2=CC=C(C=C2C)N(CC(Br)C)CC(Br)C
inchi:
InChI=1/C20H23Br2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)


name: Hexadecanamide, N-[3-(dimethylamino)propyl]-
cas: 39669-97-1
chemspiderid: 35115
dtxsid: DTXSID6068195
formula: C21H44N2O1
inchikey: BDHJUCZXTYXGCZ-UHFFFAOYSA-N
norman_susdat_id: NS00013932
pubchem_cid: 38313
smiles: CCCCCCCCCCCCCCCC(=O)NCCCN(C)C
inchi:
InChI=1S/C21H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)22-19-17-20-23(2)3/h4-20H2,1-3H3,(H,22,24)


name: 5-(1-Methyl-4-piperidyl)-5H-dibenzo(a,d)cyclohepten-5-ol hydrochloride
cas: 3967-32-6
chemspiderid: 4954096
dtxsid: DTXSID70193473
formula: C21H23N1O1
inchikey: NPSCPXDYXVEYQW-UHFFFAOYSA-N
norman_susdat_id: NS00009513
pubchem_cid: 6451638
smiles: CN1CCC(CC1)C1(O)c2ccccc2C=Cc2ccccc12
inchi:
InChI=1S/C21H23NO/c1-22-14-12-18(13-15-22)21(23)19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,18,23H,12-15H2,1H3


cas: 39672-75-8
inchikey: LAOLPAAORRPVAA-DCUKOWNKSA-N
norman_susdat_id: NS00077437
smiles: O=C2C=C3CC[C@H]1[C@H]5[C@](C[C@@H]4O[C@]14[C@]3(C=C2)C)([C@@]6(OC(O[C@H]6C5)(C)C)C(=O)CO)C
name:
(9beta,11beta,16alpha)-9,11-Epoxy-21-hydroxy-16, 17-((1-methylethylidene)bis(oxy))-pregna-1,4-diene-3,20-dione


name: 2-Ethoxy-5-(5-oxo-3-stearamido-2-pyrazolin-1-yl)benzenesulphonic acid
cas: 3968-15-8
chemspiderid: 69992
dtxsid: DTXSID20192774
formula: C29H47N3O6S1
inchikey: HFDAKMRRPSYKME-UHFFFAOYSA-N
norman_susdat_id: NS00030646
pubchem_cid: 77587
smiles: CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1cc(c(OCC)cc1)S(=O)(=O)O
inchi:
InChI=1S/C29H47N3O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(33)30-27-23-29(34)32(31-27)24-20-21-25(38-4-2)26(22-24)39(35,36)37/h20-22H,3-19,23H2,1-2H3,(H,30,31,33)(H,35,36,37)


name: sec-butyltriphenylphosphonium bromide
cas: 3968-92-1
formula: C22H24P
inchikey: HKWAYXKPYJOYEL-UHFFFAOYSA-M
norman_susdat_id: NS00049360
pubchem_cid: 3083826
smiles: [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C(C)CC
inchi:
InChI=1/C22H24P.BrH/c1-3-19(2)23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1


name: Cefuracetime
cas: 39685-31-9
chemspiderid: 7845544
formula: C17H17N3O8S1
inchikey: YBHZVPYSEUQIII-DYJQDLSISA-N
norman_susdat_id: NS00011594
pubchem_cid: 9571078
smiles: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/C3=CC=CO3)SC1)C(=O)O
inchi:
InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1


name: 11-nor-delta(9)-tetrahydrocannabinol-9-carboxylicacid
cas: 39690-06-7
chemspiderid: 142583
formula: C21H28O4
inchikey: OGXXAQFMAFTSRU-HZPDHXFCSA-N
norman_susdat_id: NS00008171
pubchem_cid: 162389
smiles: CCCCCc1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O
inchi:
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/t15-,16-/m1/s1


name: 1,4:3,6-Dianhydro-D-glucitol 2-carbamate 5-nitrate
cas: 39698-12-9
chemspiderid: 21230202
dtxsid: DTXSID50192782
formula: C7H10N2O7
inchikey: MTFLVFOGHZHNPU-SLPGGIOYSA-N
norman_susdat_id: NS00030647
pubchem_cid: 56842126
smiles: NC(=O)OC1COC2C(COC12)O[N+](=O)[O-]
inchi:
InChI=1S/C7H10N2O7/c8-7(10)15-3-1-13-6-4(16-9(11)12)2-14-5(3)6/h3-6H,1-2H2,(H2,8,10)/t3-,4-,5-,6-/m1/s1


name: Tin abietate
cas: 39717-39-0
formula: C20H30O2.xSn
inchikey: ADFPMXRTZOLMRH-MSUPDTBESA-J
norman_susdat_id: NS00093456
inchi:
InChI=1/4C20H30O2.Sn/c4*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h4*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;;;+4/p-4

smiles:
[Sn+4].CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1.CC(C)C4=CC5=CC[C@@H]6[C@](C)(CCC[C@@]6(C)C(=O)[O-])[C@H]5CC4.CC(C)C7=CC8=CC[C@@H]9[C@](C)(CCC[C@@]9(C)C(=O)[O-])[C@H]8CC7.CC(C)C%10=CC%11=CC[C@@H]%12[C@](C)(CCC[C@@]%12(C)C(=O)[O-])[C@H]%11CC%10


name: N-(4-(((5-Methyl-1,3,4-thiadiazol-2-yl)amino)sulphonyl)phenyl)acetamide
cas: 39719-87-4
chemspiderid: 692271
dtxsid: DTXSID30192801
formula: C11H12N4O3S2
inchikey: PMDSJEXWWAYJPT-UHFFFAOYSA-N
norman_susdat_id: NS00030653
pubchem_cid: 791566
smiles: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(C)s1
inchi:
InChI=1S/C11H12N4O3S2/c1-7(16)12-9-3-5-10(6-4-9)20(17,18)15-11-14-13-8(2)19-11/h3-6H,1-2H3,(H,12,16)(H,14,15)


cas: 3973-06-6
dtxsid: DTXSID60960333
formula: C24H24N2O6S
inchikey: XISLDFJJHQQSDZ-UHFFFAOYSA-N
norman_susdat_id: NS00049414
pubchem_cid: 12877820
smiles: O=C(O)C1N2C(=O)C(NC(=O)C(C(=O)OCC=3C=CC=CC3)C=4C=CC=CC4)C2SC1(C)C
name:
6-[[(benzyloxy)-1,3-dioxo-2-phenylpropyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

inchi:
InChI=1/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3,(H,25,27)(H,29,30)


name: Heptadecylbenzenesulphonic acid
cas: 39735-13-2
dtxsid: DTXSID80960335
formula: C23H40O3S
inchikey: YMDQBEDUPBAOHY-UHFFFAOYSA-N
norman_susdat_id: NS00057649
pubchem_cid: 14205966
smiles: O=S(=O)(O)C=1C=CC=CC1CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C23H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-23(22)27(24,25)26/h17-18,20-21H,2-16,19H2,1H3,(H,24,25,26)


name: Chloramphenicol Glucuronid
cas: 39751-33-2
chemspiderid: 75759
formula: C17H20Cl2N2O11
inchikey: UARPTSDFEIFMJP-UHFFFAOYSA-N
norman_susdat_id: NS00040608
pubchem_cid: 83960
smiles: OC(C(COC1OC(C(O)C(O)C1O)C(O)=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O
inchi:
InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(9(22)6-1-3-7(4-2-6)21(29)30)5-31-17-12(25)10(23)11(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)


name: trans-Nonachlor
cas: 39765-80-5
chemspiderid: 16736504
dtxsid: DTXSID5052709
formula: C10H5Cl9
inchikey: OCHOKXCPKDPNQU-DFACZZRHSA-N
norman_susdat_id: NS00099460
smiles: [C@@H]12[C@@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
eea_notation: CAS_39765-80-5
inchi:
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-


name: N-[(tert-butoxy)carbonyl]-L-tyrosine
cas: 3978-80-1
formula: C14H19NO5
inchikey: CNBUSIJNWNXLQQ-NSHDSACASA-N
norman_susdat_id: NS00048831
pubchem_cid: 117439
smiles: O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(O)C=C1
inchi:
InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)


name: 6,11-dihydro-11-(1-methylpiperidin-4-ylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine dimaleate
cas: 3978-86-7
chebiid: CHEBI:2947
formula: C20H22N2.2C4H4O4
inchikey: SGHXFFAHXTZRQM-SPIKMXEPSA-N
norman_susdat_id: NS00083657
smiles: CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O
inchi:
InChI=1/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)


name: 17,21-Dihydroxy-16beta-methylpregna-4,9(11)-diene-3,20-dione 21-benzoate
cas: 39780-54-6
chemspiderid: 21230205
dtxsid: DTXSID40192857
formula: C29H34O5
inchikey: KYCCZIHTLYZNFV-SCKJBXJSSA-N
norman_susdat_id: NS00030664
pubchem_cid: 56842267
smiles: CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)c1ccccc1
inchi:
InChI=1S/C29H34O5/c1-18-15-24-22-10-9-20-16-21(30)11-13-27(20,2)23(22)12-14-28(24,3)29(18,33)25(31)17-34-26(32)19-7-5-4-6-8-19/h4-8,12,16,18,22,24,33H,9-11,13-15,17H2,1-3H3/t18-,22+,24+,27+,28+,29+/m0/s1


name: 17,21-Dihydroxy-16beta-methylpregna-1,4,9(11)-triene-3,20-dione 21-benzoate
cas: 39780-55-7
chemspiderid: 18582298
dtxsid: DTXSID00192858
formula: C29H32O5
inchikey: IBKVCXOXJXABNY-SCKJBXJSSA-N
norman_susdat_id: NS00030665
pubchem_cid: 13286171
smiles: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)c1ccccc1
inchi:
InChI=1S/C29H32O5/c1-18-15-24-22-10-9-20-16-21(30)11-13-27(20,2)23(22)12-14-28(24,3)29(18,33)25(31)17-34-26(32)19-7-5-4-6-8-19/h4-8,11-13,16,18,22,24,33H,9-10,14-15,17H2,1-3H3/t18-,22-,24-,27+,28-,29-/m1/s1


name: GW 685698
cas: 397864-44-7
chebiid: CHEBI:74899
chemspiderid: 8030195
dtxsid: DTXSID60228586
formula: C27H29F3O6S1
inchikey: XTULMSXFIHGYFS-VLSRWLAYSA-N
norman_susdat_id: NS00006583
pubchem_cid: 9854489
inchi:
InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1

smiles:
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF


name: 11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-valerate
cas: 39791-31-6
chemspiderid: 21230206
dtxsid: DTXSID30192866
formula: C26H36O6
inchikey: XOWYKRJPTXTGHW-FZNHGJLXSA-N
norman_susdat_id: NS00030668
pubchem_cid: 56842309
smiles: CCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
inchi:
InChI=1S/C26H36O6/c1-4-5-6-22(30)32-15-21(29)26(31)12-10-19-18-8-7-16-13-17(27)9-11-24(16,2)23(18)20(28)14-25(19,26)3/h9,11,13,18-20,23,28,31H,4-8,10,12,14-15H2,1-3H3/t18-,19+,20+,23-,24+,25+,26+/m1/s1


name: Oxadiargyl
cas: 39807-15-3
chemspiderid: 85276
dtxsid: DTXSID8058085
formula: C15H14Cl2N2O3
inchikey: DVOODWOZJVJKQR-UHFFFAOYSA-N
norman_susdat_id: NS00006432
pubchem_cid: 94498
smiles: CC(C)(C)c1nn(-c2cc(OCC#C)c(Cl)cc2Cl)c(=O)o1
inchi:
InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3


name: Penciclovir
cas: 39809-25-1
chebiid: CHEBI:7956
chemspiderid: 4563
dtxsid: DTXSID9046491
formula: C10H15N5O3
inchikey: JNTOCHDNEULJHD-UHFFFAOYSA-N
norman_susdat_id: NS00000601
pubchem_cid: 4725
smiles: C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N
inchi:
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)


name: 2,2'-[methylenebis(phenyleneoxymethylene)]bisoxirane
cas: 39817-09-9
dtxsid: DTXSID50883204
formula: C19H20O4
inchikey: FIJSKXFJFGTBRV-UHFFFAOYSA-N
norman_susdat_id: NS00058721
pubchem_cid: 62078
smiles: O(C=1C=CC=CC1CC=2C=CC=CC2OCC3OC3)CC4OC4
inchi:
InChI=1/C19H20O4/c1-3-7-18(22-12-16-10-20-16)14(5-1)9-15-6-2-4-8-19(15)23-13-17-11-21-17/h1-8,16-17H,9-13H2


name: 1,3,3,5-tetramethyl-1,1,5,5-tetraphenyltrisiloxane
cas: 3982-82-9
dtxsid: DTXSID2052073
formula: C28H32O2Si3
inchikey: YFCVAZGXPLMNDG-UHFFFAOYSA-N
norman_susdat_id: NS00048833
pubchem_cid: 19882
smiles: O([Si](O[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C)(C)C)[Si](C=3C=CC=CC3)(C=4C=CC=CC4)C
inchi:
InChI=1/C28H32O2Si3/c1-31(2,29-32(3,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30-33(4,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24H,1-4H3


name: Nonatetracontafluoro-24-iodotetracosane
cas: 39823-55-7
chemspiderid: 2284120
dtxsid: DTXSID10192889
formula: C24F49I1
inchikey: JRJHYWMITKGGTN-UHFFFAOYSA-N
norman_susdat_id: NS00011188
pubchem_cid: 3016116
inchi:
InChI=1S/C24F49I/c25-1(26,3(29,30)5(33,34)7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)71)2(27,28)4(31,32)6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(72,73)74

smiles:
FC(I)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 2-hexyloxy-6-hydroxymethyl-tetrahydro-pyran-3
cas: 39824-11-8
dtxsid: DTXSID90860670
formula: C12H24O6
inchikey: JVAZJLFFSJARQM-YBXAARCKSA-N
norman_susdat_id: NS00070133
pubchem_cid: 447027
smiles: CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1


name: Amikacin bis(sulphate)
cas: 39831-55-5
chebiid: CHEBI:2638
formula: C22H43N5O13.2H2O4S
inchikey: FXKSEJFHKVNEFI-GCZBSULCSA-N
norman_susdat_id: NS00088998
inchi:
InChI=1/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)

smiles:
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O.OS(=O)(=O)O.OS(=O)(=O)O


name: Bis(Perfluorooctylsulfonyl)amine
cas: 39847-41-1
dtxsid: DTXSID90461500
formula: C16HF34NO4S2
inchikey: FKDMKFQVVFJJFZ-UHFFFAOYSA-N
norman_susdat_id: NS00111925
inchi:
InChI=1S/C16HF34NO4S2/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)56(52,53)51-57(54,55)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46/h51H

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Lodenafil carbonate
cas: 398507-55-6
chemspiderid: 8138881
dtxsid: DTXSID70192906
formula: C47H62N12O11S2
inchikey: MVYUCRDXZXLFSB-UHFFFAOYSA-N
norman_susdat_id: NS00015875
pubchem_cid: 9963284
inchi:
InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)

smiles:
CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC(=O)C8=C(N7)C(=NN8C)CCC)OCC)C


name: Pipotiazine
cas: 39860-99-6
chemspiderid: 56598
dtxsid: DTXSID40192913
formula: C24H33N3O3S2
inchikey: JOMHSQGEWSNUKU-UHFFFAOYSA-N
norman_susdat_id: NS00003465
pubchem_cid: 62867
smiles: CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CCO)CC3)c2c1
inchi:
InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3


name: Tris[(3-ethyl-3-oxetanyl)methyl] phosphite
cas: 39865-35-5
formula: C18H33O6P
inchikey: GILSVABNEXQUBY-UHFFFAOYSA-N
norman_susdat_id: NS00058724
pubchem_cid: 96287
smiles: O(P(OCC1(COC1)CC)OCC2(COC2)CC)CC3(COC3)CC
inchi:
InChI=1/C18H33O6P/c1-4-16(7-19-8-16)13-22-25(23-14-17(5-2)9-20-10-17)24-15-18(6-3)11-21-12-18/h4-15H2,1-3H3


name: Chlorobiocin
cas: 39868-96-7
formula: C35H37ClN2O11
inchikey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
norman_susdat_id: NS00069826
pubchem_cid: 54706138
inchi:
InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1

smiles:
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C


name: PENTAERYTHRITYL TRIOLEATE
cas: 39874-62-9
chemspiderid: 4945754
formula: C59H108O7
inchikey: WOMIGYWYSKWGFG-UCTUUELPSA-N
norman_susdat_id: NS00013968
pubchem_cid: 6441609
smiles: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C59H108O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,60H,4-24,31-55H2,1-3H3/b28-25-,29-26+,30-27+


cas: 39878-37-0
formula: C18H23N5O5.xClH
inchikey: XSFWDHONRBZVEJ-UHFFFAOYSA-N
norman_susdat_id: NS00088803
smiles: Cl.CN1C(=O)N(C)c2ncn(CCCNCC(O)c3cc(O)cc(O)c3)c2C1=O
name:
7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione hydrochloride

inchi:
InChI=1/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H


name: Didodecylbenzene
cas: 39888-70-5
formula: C30H54
inchikey: WJECKFZULSWXPN-UHFFFAOYSA-N
norman_susdat_id: NS00057747
pubchem_cid: 113541
smiles: C=1C=CC(=C(C1)CCCCCCCCCCCC)CCCCCCCCCCCC
inchi:
InChI=1/C30H54/c1-3-5-7-9-11-13-15-17-19-21-25-29-27-23-24-28-30(29)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26H2,1-2H3


name: 2-(1-oxonaphtho[2,1-b]thien-2(1H)-ylidene)naphtho[2,1-b]thiophen-1(2H)-one
cas: 3989-75-1
dtxsid: DTXSID3063255
formula: C24H12O2S2
inchikey: RNJIWICOCATEFH-UHFFFAOYSA-N
norman_susdat_id: NS00048852
pubchem_cid: 77608
smiles: O=C1C(SC=2C=CC=3C=CC=CC3C21)=C4SC=5C=CC=6C=CC=CC6C5C4=O
inchi:
InChI=1/C24H12O2S2/c25-21-19-15-7-3-1-5-13(15)9-11-17(19)27-23(21)24-22(26)20-16-8-4-2-6-14(16)10-12-18(20)28-24/h1-12H


name: N-((Vinyloxy)carbonyl)-L-tryptophan
cas: 39897-19-3
chemspiderid: 21230209
dtxsid: DTXSID80192932
formula: C14H14N2O4
inchikey: ZYSDNTTYVOJEHJ-LBPRGKRZSA-N
norman_susdat_id: NS00030681
pubchem_cid: 44150912
smiles: OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC=C
inchi:
InChI=1S/C14H14N2O4/c1-2-20-14(19)16-12(13(17)18)7-9-8-15-11-6-4-3-5-10(9)11/h2-6,8,12,15H,1,7H2,(H,16,19)(H,17,18)/t12-/m1/s1


name: 3-phenyl-N-[(vinyloxy)carbonyl]-L-alanine, compound with dicyclohexylamine (1:1)
cas: 39897-20-6
formula: C12H23N.C12H13NO4
inchikey: GNGIRZHRNUHEDE-PPHPATTJSA-N
norman_susdat_id: NS00089061
smiles: OC(=O)[C@H](Cc1ccccc1)NC(=O)OC=C.C2CCC(CC2)NC3CCCCC3
inchi:
InChI=1/C12H13NO4.C12H23N/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-7,10H,1,8H2,(H,13,16)(H,14,15);11-13H,1-10H2


name: N-[(vinyloxy)carbonyl]-L-alanine, compound with dicyclohexylamine (1:1)
cas: 39897-21-7
formula: C12H23N.C6H9NO4
inchikey: RUYGCUWWXPSDMA-VWMHFEHESA-N
norman_susdat_id: NS00089504
smiles: C[C@H](NC(=O)OC=C)C(=O)O.C1CCC(CC1)NC2CCCCC2
inchi:
InChI=1/C12H23N.C6H9NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-11-6(10)7-4(2)5(8)9/h11-13H,1-10H2;3-4H,1H2,2H3,(H,7,10)(H,8,9)


name: N-[(vinyloxy)carbonyl]-L-serine, compound with dicyclohexylamine (1:1)
cas: 39897-31-9
formula: C12H23N.C6H9NO5
inchikey: ONHSFKHDYBPVKK-VWMHFEHESA-N
norman_susdat_id: NS00089062
smiles: OC[C@H](NC(=O)OC=C)C(=O)O.C1CCC(CC1)NC2CCCCC2
inchi:
InChI=1/C12H23N.C6H9NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-12-6(11)7-4(3-8)5(9)10/h11-13H,1-10H2;2,4,8H,1,3H2,(H,7,11)(H,9,10)


name: N-vinyloxycarbonyl-L-threonine, compound with dicyclohexylamine
cas: 39897-32-0
formula: C12H23N.C7H11NO5
inchikey: JUSVQCAJNQKYEJ-IMPWDBNVSA-N
norman_susdat_id: NS00089063
smiles: CC(O)[C@H](NC(=O)OC=C)C(=O)O.C1CCC(CC1)NC2CCCCC2
inchi:
InChI=1/C12H23N.C7H11NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-13-7(12)8-5(4(2)9)6(10)11/h11-13H,1-10H2;3-5,9H,1H2,2H3,(H,8,12)(H,10,11)


name: (1S-(1alpha(E),5beta))-1-(5-Isopropyl-2-methyl-2-cyclohexen-1-yl)-2-buten-1-one
cas: 39899-98-4
chemspiderid: 21230212
dtxsid: DTXSID20192936
formula: C14H22O1
inchikey: NDIIRIBTDFAWIS-PBJSTTKNSA-N
norman_susdat_id: NS00030682
pubchem_cid: 56842375
smiles: CC=CC(=O)C1CC(CC=C1C)C(C)C
inchi:
InChI=1S/C14H22O/c1-5-6-14(15)13-9-12(10(2)3)8-7-11(13)4/h5-7,10,12-13H,8-9H2,1-4H3/b6-5-/t12-,13+/m1/s1


name: (3R-(3a,3aÃŸ,6a,7b,8aa))-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-
cas: 39900-38-4
chemspiderid: 3544405
formula: C16H26O2
inchikey: AHZYNUWTBDLJHG-UHFFFAOYSA-N
norman_susdat_id: NS00012088
pubchem_cid: 4340379
smiles: C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)OC=O
inchi:
InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1


cas: 399026-30-3
dtxsid: DTXSID20882986
norman_susdat_id: NS00109638
name:
1,4-Butanediol, polymer with 1,6-diisocyanatohexane, 2-ethyl-1-hexanol-, and .alpha.-.omega.-perfluoro-C8-14-alc.-blocked


name: Dopamantine
cas: 39907-68-1
chemspiderid: 35160
dtxsid: DTXSID70192961
formula: C19H25N1O3
inchikey: ZWKFENYDXISLGK-UHFFFAOYSA-N
norman_susdat_id: NS00030685
pubchem_cid: 38361
smiles: Oc1c(O)cc(CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
inchi:
InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)/t13-,14+,15-,19-


cas: 39922-16-2
formula: C20H30O2
norman_susdat_id: NS00101306
name:
Poly(oxy-1,2-ethanediyl), .alpha.-[[(1R,4aS,4bR,10aR)-1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]carbonyl]-.omega.-hydroxy-


name: Acetamide, 2-(diethylamino)-N-(4-hydroxy-2,6-dimethylphenyl)-
cas: 39942-41-1
chebiid: CHEBI:176449
dtxsid: DTXSID20552834
formula: C14H22N2O2
inchikey: SJQBSVVRFGDJPB-UHFFFAOYSA-N
norman_susdat_id: NS00096943
smiles: CCN(CC)CC(=O)NC1=C(C=C(C=C1C)O)C
inchi:
InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-12(17)8-11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)


name: Tris(2-hydroxyethyl)ammonium decyl sulphate
cas: 39943-70-9
formula: C10H22O4S.C6H15NO3
inchikey: ATZAKPNPIMQYKA-UHFFFAOYSA-N
norman_susdat_id: NS00089065
smiles: CCCCCCCCCCOS(=O)(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C10H22O4S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;8-4-1-7(2-5-9)3-6-10/h2-10H2,1H3,(H,11,12,13);8-10H,1-6H2


name: N,N'-[[5-(benzothiazol-2-yl)-4-hydroxy-1,3-phenylene]bis(methylene)]bisphthalimide
cas: 39951-80-9
dtxsid: DTXSID50885788
formula: C31H19N3O5S
inchikey: XSHSFYWQOREZSK-UHFFFAOYSA-N
norman_susdat_id: NS00057758
pubchem_cid: 170259
smiles: O=C1C=2C=CC=CC2C(=O)N1CC=3C=C(C4=NC=5C=CC=CC5S4)C(O)=C(C3)CN6C(=O)C=7C=CC=CC7C6=O
inchi:
InChI=1/C31H19N3O5S/c35-26-18(16-34-30(38)21-9-3-4-10-22(21)31(34)39)13-17(14-23(26)27-32-24-11-5-6-12-25(24)40-27)15-33-28(36)19-7-1-2-8-20(19)29(33)37/h1-14,35H,15-16H2


cas: 39951-83-2
dtxsid: DTXSID10885789
formula: C18H13ClF3N5O3
inchikey: AEASHRDYTBPWPD-UHFFFAOYSA-N
norman_susdat_id: NS00058797
pubchem_cid: 170260
smiles: O=C1NC2=CC=C(C=C2N1)NC(=O)C(N=NC3=CC=C(Cl)C=C3C(F)(F)F)C(=O)C
name:
2-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutyramide

inchi:
InChI=1/C18H13ClF3N5O3/c1-8(28)15(27-26-12-4-2-9(19)6-11(12)18(20,21)22)16(29)23-10-3-5-13-14(7-10)25-17(30)24-13/h2-7,15H,1H3,(H,23,29)(H2,24,25,30)


name: 2-[[3-chloro-4-[(2-cyanoethyl)amino]phenyl]azo]-5-nitrobenzonitrile
cas: 39952-00-6
formula: C16H12ClN6O2
inchikey: GBMGRRMYWVRVOC-UHFFFAOYSA-N
norman_susdat_id: NS00058798
pubchem_cid: 3016123
smiles: N#CC1=CC(=CC=C1N=NC2=CC=C(NCCC#N)C(Cl)=C2)[N+](=O)[O-]
inchi:
InChI=1/C16H11ClN6O2/c17-14-9-12(2-4-16(14)20-7-1-6-18)21-22-15-5-3-13(23(24)25)8-11(15)10-19/h2-5,8-9,20H,1,7H2


name: BEHENYL HYDRO- XYETHYL IMIDAZOLINE
cas: 39957-00-1
chemspiderid: 10143877
formula: C26H52N2O1
inchikey: AUIGAEZZCRTNFC-UHFFFAOYSA-N
norman_susdat_id: NS00013397
pubchem_cid: 11970494
smiles: CCCCCCCCCCCCCCCCCCCCCC1=NCCN1CCO
inchi:
InChI=1S/C26H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-28(26)24-25-29/h29H,2-25H2,1H3


cas: 39959-37-0
formula: C23H24ClN2.C2H3O2
inchikey: FNZXZGWPUWZUDT-UHFFFAOYSA-M
norman_susdat_id: NS00089515
smiles: CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3Cl.CC(=O)[O-]
name:
[4-[(2-chlorophenyl)[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate

inchi:
InChI=1/C23H24ClN2.C2H4O2/c1-25(2)19-13-9-17(10-14-19)23(21-7-5-6-8-22(21)24)18-11-15-20(16-12-18)26(3)4;1-2(3)4/h5-16H,1-4H3;1H3,(H,3,4)/q+1;/p-1


cas: 39968-51-9
formula: C14H32N2O4
norman_susdat_id: NS00101261
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.',.alpha.'',.alpha.'''-[1,6-hexanediylbis(nitrilodi-2,1-ethanediyl)]tetrakis[.omega.-hydroxy-


name: Methyl hydrogen 4-(m-aminobenzoyl)phthalate
cas: 39973-15-4
formula: C16H13NO5
inchikey: USGNUNQWPVPVAN-UHFFFAOYSA-N
norman_susdat_id: NS00057365
pubchem_cid: 57349726
smiles: O=C(O)C1=CC(=CC=C1C(=O)OC)C(=O)C=2C=CC=C(N)C2
inchi:
InChI=1/C16H13NO5/c1-22-16(21)12-6-5-10(8-13(12)15(19)20)14(18)9-3-2-4-11(17)7-9/h2-8H,17H2,1H3,(H,19,20)


name: 1,1'-(2,2,4-trimethylhexane-1,6-diyl)bis-1H-pyrrole-2,5-dione
cas: 39979-46-9
dtxsid: DTXSID20885790
formula: C17H22N2O4
inchikey: XQCDLHVXAXBMGW-UHFFFAOYSA-N
norman_susdat_id: NS00057428
pubchem_cid: 170261
smiles: O=C1C=CC(=O)N1CCC(C)CC(C)(C)CN2C(=O)C=CC2=O
inchi:
InChI=1/C17H22N2O4/c1-12(8-9-18-13(20)4-5-14(18)21)10-17(2,3)11-19-15(22)6-7-16(19)23/h4-7,12H,8-11H2,1-3H3


name: Dipotassium tetrahydrogen [nitrilotris(methylene)]trisphosphonate
cas: 3998-50-3
formula: C3H12NO9P3.2K
inchikey: BLMZBNVBODQHHX-UHFFFAOYSA-H
norman_susdat_id: NS00083658
smiles: [K+].[K+].[O-]P(=O)([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]
inchi:
InChI=1/C3H12NO9P3.2K/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;/q;2*+1/p-6


cas: 39981-04-9
dtxsid: DTXSID30193015
formula: C26H30BrN2O3S3
inchikey: SIWBZPYXOLAGLL-UHFFFAOYSA-N
norman_susdat_id: NS00057860
pubchem_cid: NA
smiles: O=S(=O)([O-])CCCN1C(SC2=CC=C(Br)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC
name:
2-[2-[[5-bromo-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene]methyl]but-1-enyl]-3-ethyl-5,6-dimethylbenzothiazolium

inchi:
InChI=1/C26H29BrN2O3S3/c1-5-19(14-25-28(6-2)21-12-17(3)18(4)13-24(21)34-25)15-26-29(10-7-11-35(30,31)32)22-16-20(27)8-9-23(22)33-26/h8-9,12-16H,5-7,10-11H2,1-4H3


cas: 39981-05-0
formula: C27H32N2O3SSe2
inchi: -
inchikey: QFOXRTGRFWMXTE-UHFFFAOYSA-N
norman_susdat_id: NS00089070
smiles: [O-]S(=O)(=O)CCC[n+]3c4cc(C)c(C)cc4[se]c3C=C(CC)C=C2[Se]c1ccc(C)cc1N2CC
name:
2-[2-[(3-ethyl-5-methyl-3H-benzoselenazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethyl-3-(3-sulphonatopropyl)benzoselenazolium


name: (9Z,12Z)-octadeca-9,12-dien-1-amide
cas: 3999-01-7
chebiid: CHEBI:82984
dtxsid: DTXSID4042098
formula: C18H33NO
inchikey: SFIHQZFZMWZOJV-HZJYTTRNSA-N
norman_susdat_id: NS00049417
pubchem_cid: 6435901
smiles: O=C(N)CCCCCCCC=CCC=CCCCCC
inchi:
InChI=1/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)


name: Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
cas: 400-57-7
dtxsid: DTXSID10336923
formula: C22H37F7O2
inchikey: ABJHYFXBHBSPMK-UHFFFAOYSA-N
norman_susdat_id: NS00109139
smiles: CCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3


name: 5-amino-2-[(1-propyl-1h-imidazol-4-yl)methyl]pentanoic acid
cas: 400044-47-5
dtxsid: DTXSID70193074
formula: C12H21N3O2
inchikey: OTDGPKRCQXSTPV-JTQLQIEISA-N
norman_susdat_id: NS00068777
pubchem_cid: 11241908
smiles: CCCn1cnc(C[C@H](CCCN)C(=O)O)c1
inchi:
InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1


name: (3ß,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol
cas: 40013-87-4
formula: C27H44O3
inchikey: FCKJYANJHNLEEP-PWDWTJFCSA-N
norman_susdat_id: NS00058390
pubchem_cid: 1590
smiles: OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(O)(C)C)C(=C)CC1
inchi:
InChI=1/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3


name: Oleic acid, compound with (Z)-N-octadec-9-enylpropane-1,3-diamine
cas: 40027-38-1
formula: C21H44N2.xC18H34O2
inchikey: XRMFYYDQOUSPSM-QZOPMXJLSA-N
norman_susdat_id: NS00089342
smiles: CCCCCCCC\C=C/CCCCCCCCNCCCN.CCCCCCCC\C=C/CCCCCCCC(=O)O
inchi:
InChI=1/C21H44N2.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,23H,2-8,11-22H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)


name: 17,20a,21-trihydroxypregna-1,4-diene-3,11-dione 20-acetate
cas: 4003-79-6
dtxsid: DTXSID00960493
formula: C23H30O6
inchikey: PJACGMJBJNDALK-TVJCDXMSSA-N
norman_susdat_id: NS00049205
pubchem_cid: NA
smiles: O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(OC(=O)C)CO)C
inchi:
InChI=1/C23H30O6/c1-13(25)29-19(12-24)23(28)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-17,19-20,24,28H,4-5,7,9,11-12H2,1-3H3


name: Ethyl 1,4-dihydro-4-oxo-7-(4-pyridyl)quinoline-3-carboxylate
cas: 40034-41-1
chemspiderid: 2284144
dtxsid: DTXSID30193090
formula: C17H14N2O3
inchikey: MZESMDMSRBNRBO-UHFFFAOYSA-N
norman_susdat_id: NS00030700
pubchem_cid: 3016145
smiles: CCOC(=O)c1c[nH]c2c(ccc(c2)c2ccncc2)c1=O
inchi:
InChI=1S/C17H14N2O3/c1-2-22-17(21)14-10-19-15-9-12(3-4-13(15)16(14)20)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,19,20)


name: Diethyl (((3-(4-pyridyl)phenyl)amino)methylene)malonate
cas: 40034-45-5
chemspiderid: 2284145
dtxsid: DTXSID10193093
formula: C19H20N2O4
inchikey: YCVBJXPHYHMMRG-UHFFFAOYSA-N
norman_susdat_id: NS00030702
pubchem_cid: 3016146
smiles: CCOC(=O)C(=CNc1cc(ccc1)c1ccncc1)C(=O)OCC
inchi:
InChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3


name: Ethyl 1-ethyl-1,4-dihydro-4-oxo-7-(4-pyridyl)quinoline-3-carboxylate
cas: 40034-46-6
chemspiderid: 2284146
dtxsid: DTXSID70193094
formula: C19H18N2O3
inchikey: OHZAFYAURIOSNE-UHFFFAOYSA-N
norman_susdat_id: NS00030703
pubchem_cid: 3016147
smiles: CCOC(=O)c1cn(CC)c2c(ccc(c2)c2ccncc2)c1=O
inchi:
InChI=1S/C19H18N2O3/c1-3-21-12-16(19(23)24-4-2)18(22)15-6-5-14(11-17(15)21)13-7-9-20-10-8-13/h5-12H,3-4H2,1-2H3


name: Ethyl 7-(2,6-dimethyl-4-pyridyl)-1,4-dihydro-4-oxoquinoline-3-carboxylate
cas: 40034-49-9
chemspiderid: 2284147
dtxsid: DTXSID30193095
formula: C19H18N2O3
inchikey: YZZRTZDYWJVJCL-UHFFFAOYSA-N
norman_susdat_id: NS00030704
pubchem_cid: 3016148
smiles: CCOC(=O)c1c[nH]c2c(ccc(c2)c2cc(C)nc(C)c2)c1=O
inchi:
InChI=1S/C19H18N2O3/c1-4-24-19(23)16-10-20-17-9-13(5-6-15(17)18(16)22)14-7-11(2)21-12(3)8-14/h5-10H,4H2,1-3H3,(H,20,22)


name: 7-(2,6-Dimethyl-4-pyridyl)-1-ethyl-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
cas: 40034-50-2
chemspiderid: 2284148
dtxsid: DTXSID90193096
formula: C19H18N2O3
inchikey: NLQFSXNYFCJEGX-UHFFFAOYSA-N
norman_susdat_id: NS00030705
pubchem_cid: 3016149
smiles: CCn1cc(C(=O)O)c(=O)c2ccc(cc12)c1cc(C)nc(C)c1
inchi:
InChI=1S/C19H18N2O3/c1-4-21-10-16(19(23)24)18(22)15-6-5-13(9-17(15)21)14-7-11(2)20-12(3)8-14/h5-10H,4H2,1-3H3,(H,23,24)


name: Diethyl (((3-(2,6-dimethyl-4-pyridyl)phenyl)amino)methylene)malonate
cas: 40034-52-4
chemspiderid: 2284150
dtxsid: DTXSID10193098
formula: C21H24N2O4
inchikey: IECGKVGDOKQIHS-UHFFFAOYSA-N
norman_susdat_id: NS00030707
pubchem_cid: 3016151
smiles: CCOC(=O)C(=CNc1cc(ccc1)c1cc(C)nc(C)c1)C(=O)OCC
inchi:
InChI=1S/C21H24N2O4/c1-5-26-20(24)19(21(25)27-6-2)13-22-18-9-7-8-16(12-18)17-10-14(3)23-15(4)11-17/h7-13,22H,5-6H2,1-4H3


name: Ethyl 7-(2,6-dimethyl-4-pyridyl)-1-ethyl-1,4-dihydro-4-oxoquinoline-3-carboxylate
cas: 40034-74-0
chemspiderid: 2284152
dtxsid: DTXSID20193100
formula: C21H22N2O3
inchikey: COLYZJTVSVOCJZ-UHFFFAOYSA-N
norman_susdat_id: NS00030709
pubchem_cid: 3016153
smiles: CCOC(=O)c1cn(CC)c2c(ccc(c2)c2cc(C)nc(C)c2)c1=O
inchi:
InChI=1S/C21H22N2O3/c1-5-23-12-18(21(25)26-6-2)20(24)17-8-7-15(11-19(17)23)16-9-13(3)22-14(4)10-16/h7-12H,5-6H2,1-4H3


name: Didodecylnaphthalenesulphonic acid
cas: 40038-00-4
dtxsid: DTXSID00960498
formula: C34H56O3S
inchikey: IILMIAKZFKOMTK-UHFFFAOYSA-N
norman_susdat_id: NS00057502
pubchem_cid: 170268
smiles: O=S(=O)(O)C=1C=2C=CC=CC2C=C(C1CCCCCCCCCCCC)CCCCCCCCCCCC
inchi:
InChI=1/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-25-30-29-31-26-23-24-28-33(31)34(38(35,36)37)32(30)27-22-20-18-16-14-12-10-8-6-4-2/h23-24,26,28-29H,3-22,25,27H2,1-2H3,(H,35,36,37)


name: 6:2 Fluorotelomer phosphate diester
cas: 4004-51-7
chebiid: CHEBI:83539
chemspiderid: 31045606
dtxsid: DTXSID50561590
formula: C16H9F26O4P1
inchikey: ZDYYWMSLMLTXDM-UHFFFAOYSA-N
norman_susdat_id: NS00000429
pubchem_cid: 14550408
inchi:
InChI=1/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)

smiles:
FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 4-phenyl-1-(p-tolylsulphonyl)piperazine
cas: 4004-96-0
dtxsid: DTXSID30960502
formula: C17H20N2O2S
inchikey: UUVXQOJRYRAKLO-UHFFFAOYSA-N
norman_susdat_id: NS00048534
pubchem_cid: 77620
smiles: O=S(=O)(C1=CC=C(C=C1)C)N2CCN(C=3C=CC=CC3)CC2
inchi:
InChI=1/C17H20N2O2S/c1-15-7-9-17(10-8-15)22(20,21)19-13-11-18(12-14-19)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3


name: 1-(4-fluorophenyl)-4-(p-tolylsulphonyl)piperazine
cas: 4004-97-1
dtxsid: DTXSID00193103
formula: C17H19FN2O2S
inchikey: CIGSCDLAXLXDQV-UHFFFAOYSA-N
norman_susdat_id: NS00049849
pubchem_cid: 77621
smiles: O=S(=O)(C1=CC=C(C=C1)C)N2CCN(C3=CC=C(F)C=C3)CC2
inchi:
InChI=1/C17H19FN2O2S/c1-14-2-8-17(9-3-14)23(21,22)20-12-10-19(11-13-20)16-6-4-15(18)5-7-16/h2-9H,10-13H2,1H3


name: 3-[(4-anilinophenyl)azo]benzenesulphonic acid
cas: 4005-68-9
chebiid: CHEBI:87240
formula: C18H15N3O3S
inchikey: HLISYGBBLOOIQF-UHFFFAOYSA-N
norman_susdat_id: NS00083538
smiles: OS(=O)(=O)c3cccc(N=Nc2ccc(Nc1ccccc1)cc2)c3
inchi:
InChI=1/C18H15N3O3S/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h1-13,19H,(H,22,23,24)


name: 10-(3-Chloropropyl)-N,N-dimethyl-10H-phenothiazine-2-sulphonamide
cas: 40051-12-5
chemspiderid: 2284155
dtxsid: DTXSID10193114
formula: C17H19Cl1N2O2S2
inchikey: GMLLYAUDSWWMOR-UHFFFAOYSA-N
norman_susdat_id: NS00030712
pubchem_cid: 3016158
smiles: CN(C)S(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1
inchi:
InChI=1S/C17H19ClN2O2S2/c1-19(2)24(21,22)13-8-9-17-15(12-13)20(11-5-10-18)14-6-3-4-7-16(14)23-17/h3-4,6-9,12H,5,10-11H2,1-2H3


name: 10-(3-Chloropropyl)-2-(methylsulphonyl)-10H-phenothiazine
cas: 40051-30-7
chemspiderid: 2284156
dtxsid: DTXSID70193115
formula: C16H16Cl1N1O2S2
inchikey: QQAJFUSAULHWQR-UHFFFAOYSA-N
norman_susdat_id: NS00030713
pubchem_cid: 3016159
smiles: CS(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1
inchi:
InChI=1S/C16H16ClNO2S2/c1-22(19,20)12-7-8-16-14(11-12)18(10-4-9-17)13-5-2-3-6-15(13)21-16/h2-3,5-8,11H,4,9-10H2,1H3


name: Etizolam
cas: 40054-69-1
chebiid: CHEBI:31583
chemspiderid: 3191
dtxsid: DTXSID0023030
formula: C17H15ClN4S
inchikey: VMZUTJCNQWMAGF-UHFFFAOYSA-N
norman_susdat_id: NS00098696
pubchem_cid: 3307
smiles: CCc1cc2c(s1)-n3c(nnc3CN=C2c4ccccc4Cl)C
inchi:
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3


name: Deschloroetizolam
cas: 40054-73-7
chemspiderid: 722596
formula: C17H16N4S
inchikey: JIOBORXCOGMHSV-UHFFFAOYSA-N
norman_susdat_id: NS00100989
pubchem_cid: 827322
smiles: CCc1cc2c(s1)-n3c(nnc3CN=C2c4ccccc4)C
inchi:
InChI=1S/C17H16N4S/c1-3-13-9-14-16(12-7-5-4-6-8-12)18-10-15-20-19-11(2)21(15)17(14)22-13/h4-9H,3,10H2,1-2H3


name: Perfluoro-1-ethyl-3-propoxycyclohexane
cas: 400626-82-6
chemspiderid: 2056435
dtxsid: DTXSID10379815
formula: C11F22O1
inchikey: KJWVJLNGXBWWIH-UHFFFAOYSA-N
norman_susdat_id: NS00019055
pubchem_cid: 2776113
smiles: FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C1(F)F
inchi:
InChI=1S/C11F22O/c12-1(4(17,18)9(26,27)28)2(13,14)5(19,20)6(21,22)8(25,3(1,15)16)34-11(32,33)7(23,24)10(29,30)31


name: Perfluoro(1,3-dipropoxycyclohexane)
cas: 400626-83-7
chemspiderid: 2056422
dtxsid: DTXSID70379811
formula: C12F24O2
inchikey: ANARGVKRHRBDMP-UHFFFAOYSA-N
norman_susdat_id: NS00019056
pubchem_cid: 2776098
smiles: FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C1(F)F
inchi:
InChI=1S/C12F24O2/c13-1(14)2(15,16)7(25,37-11(33,34)5(21,22)9(27,28)29)4(19,20)8(26,3(1,17)18)38-12(35,36)6(23,24)10(30,31)32


name: 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[3-bromo-2,5-dimethylphenol] S,S-dioxide
cas: 40070-59-5
dtxsid: DTXSID50960529
formula: C23H20Br2O5S
inchikey: UPGCKQSJVVNCRM-UHFFFAOYSA-N
norman_susdat_id: NS00058369
pubchem_cid: NA
smiles: O=S1(=O)OC(C=2C=CC=CC21)(C3=C(Br)C(=C(O)C=C3C)C)C4=C(Br)C(=C(O)C=C4C)C
inchi:
InChI=1/C23H20Br2O5S/c1-11-9-16(26)13(3)21(24)19(11)23(20-12(2)10-17(27)14(4)22(20)25)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3


name: Nicandrenone
cas: 40071-64-5
chemspiderid: 12019675
formula: C28H34O6
inchikey: PWHVEHULNLETOV-FBGLMBAISA-N
norman_susdat_id: NS00093765
pubchem_cid: 23339828
smiles:
C[C@H](C1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)[C@H]5[C@H](CC4)[C@]6(C(=O)C=CC[C@@]6([C@@H]7[C@H]5O7)O)C


name: 1,3,8-Triazaspiro[4.5]decane-2,4-dione, 7,7,9,9-tetramethyl-3-octyl-8-(phenylmethyl)-
cas: 40074-68-8
chemspiderid: 148879
dtxsid: DTXSID7068211
formula: C26H41N3O2
inchikey: WBDYFYYVULBFHX-UHFFFAOYSA-N
norman_susdat_id: NS00030720
pubchem_cid: 170272
smiles: CCCCCCCCN1C(=O)NC2(CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)C1=O
inchi:
InChI=1S/C26H41N3O2/c1-6-7-8-9-10-14-17-28-22(30)26(27-23(28)31)19-24(2,3)29(25(4,5)20-26)18-21-15-12-11-13-16-21/h11-13,15-16H,6-10,14,17-20H2,1-5H3,(H,27,31)


cas: 4008-41-7
formula: C44H83N5
inchikey: SHYGBSBJZGNMJT-UHFFFAOYSA-N
norman_susdat_id: NS00049850
pubchem_cid: 107490
smiles: N1=C(N(CC1)CCNCCN2C(=NCC2)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
name:
2-(8-heptadecenyl)-N-[2-[2-(8-heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl]-4,5-dihydro-1H-imidazole-1-ethylamine

inchi:
InChI=1/C44H83N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-46-37-41-48(43)39-35-45-36-40-49-42-38-47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-42H2,1-2H3


name: [2-(ethylphenylamino)ethyl]trimethylammonium methyl sulphate
cas: 40082-68-6
formula: C13H23N2.CH3O4S
inchikey: LHZHWDRGRQFKTF-UHFFFAOYSA-M
norman_susdat_id: NS00088649
smiles: CCN(CC[N+](C)(C)C)c1ccccc1.COS(=O)(=O)[O-]
inchi:
InChI=1/C13H23N2.CH4O4S/c1-5-14(11-12-15(2,3)4)13-9-7-6-8-10-13;1-5-6(2,3)4/h6-10H,5,11-12H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1


name: Ceftaroline fosamil acetate
cas: 400827-46-5
chebiid: CHEBI:70715
chemspiderid: 8137682
dtxsid: DTXSID50193133
formula: C22H22N8O8P1S4
inchikey: UGHHNQFYEVOFIV-VRDMTWHKSA-N
norman_susdat_id: NS00022148
pubchem_cid: NA
inchi:
InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m0/s1

smiles:
CC([O-])=O.CCON=C(/C(=O)N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NSC(NP(O)(O)=O)=N1


cas: 400827-68-1
chemspiderid: 23351055
formula: C36H28N4O4S3
inchikey: VXJFBSXELWIKCO-KAODMTDESA-N
norman_susdat_id: NS00001112
pubchem_cid: 68808181
smiles: O=C(Cc1ccccc1)N[C@H]1[C@H]2SCC(Sc3nc(cs3)-c3ccncc3)=C(N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1
name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-

inchi:
InChI=1S/C36H28N4O4S3/c41-29(20-23-10-4-1-5-11-23)39-30-33(42)40-31(35(43)44-32(25-12-6-2-7-13-25)26-14-8-3-9-15-26)28(22-45-34(30)40)47-36-38-27(21-46-36)24-16-18-37-19-17-24/h1-19,21,30,32,34H,20,22H2,(H,39,41)/t30-,34-/m1/s1


name: Mesosulfuron
cas: 400852-66-6
chemspiderid: 9695546
dtxsid: DTXSID8058087
formula: C16H19N5O9S2
inchikey: MAYMYMXYWIVVOK-UHFFFAOYSA-N
norman_susdat_id: NS00001969
pubchem_cid: 11520759
smiles: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(O)=O)n1
inchi:
InChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24)


name: (methoxymethyl)triphenylphosphonium
cas: 4009-98-7
chemspiderid: 2005990
formula: C20H20O1P1
inchikey: SDMCZCALYDCRBH-UHFFFAOYSA-N
norman_susdat_id: NS00002851
pubchem_cid: 2723799
smiles: COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1


name: 1-[2-(methacryloyloxy)-1-methylethyl] hydrogen sulphophthalate
cas: 40139-96-6
dtxsid: DTXSID30960582
formula: C15H16O9S
inchikey: WYCPESNTKVDAFE-UHFFFAOYSA-N
norman_susdat_id: NS00057399
pubchem_cid: 170278
smiles: O=C(O)C=1C(=CC=CC1S(=O)(=O)O)C(=O)OC(C)COC(=O)C(=C)C
inchi:
InChI=1/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9H,1,7H2,2-3H3,(H,16,17)(H,20,21,22)


name: N-(2-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl)methanesulphonamide
cas: 40144-33-0
chemspiderid: 89643
dtxsid: DTXSID00193163
formula: C15H12N2O4S1
inchikey: RWGRZFIQGUSROZ-UHFFFAOYSA-N
norman_susdat_id: NS00030729
pubchem_cid: 99224
smiles: CS(=O)(=O)Nc1c(cccc1)c1nc2c(cccc2)c(=O)o1
inchi:
InChI=1S/C15H12N2O4S/c1-22(19,20)17-13-9-5-2-6-10(13)14-16-12-8-4-3-7-11(12)15(18)21-14/h2-9,17H,1H3


name: 4-Amino-N-(5-chloro-2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide
cas: 4015-18-3
chemspiderid: 64308
dtxsid: DTXSID20960591
formula: C12H13Cl1N4O2S1
inchikey: JQBLWVSZNZIWFC-UHFFFAOYSA-N
norman_susdat_id: NS00008551
pubchem_cid: 71168
smiles: Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1
inchi:
InChI=1S/C12H13ClN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)


name: Dodecanoic acid, 2-sulfo-, 1-methyl ester
cas: 4016-21-1
chemspiderid: 18765
dtxsid: DTXSID90863303
formula: C13H26O5S1
inchikey: SUGCWLAORFBCKS-UHFFFAOYSA-N
norman_susdat_id: NS00014075
pubchem_cid: 19922
smiles: [Na+].CCCCCCCCCCC(C(=O)OC)[S]([O-])(=O)=O
inchi:
InChI=1S/C13H26O5S.Na/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17;/h12H,3-11H2,1-2H3,(H,15,16,17);/q;+1/p-1


name: Sodium 1-methyl 2-sulphonatotetradecanoate
cas: 4016-22-2
formula: C15H30O5S.Na
inchikey: NPNCUQAIXIQSKQ-UHFFFAOYSA-M
norman_susdat_id: NS00083891
smiles: [Na+].CCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-]
inchi:
InChI=1/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(16)20-2)21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1


name: Sodium 1-methoxy-1-oxohexadecane-2-sulphonate
cas: 4016-24-4
dtxsid: DTXSID7063265
formula: C17H34O5S
inchikey: HXWNOTVHFBYTKF-UHFFFAOYSA-M
norman_susdat_id: NS00049922
pubchem_cid: 100863
smiles: [Na+].O=C(OC)C(CCCCCCCCCCCCCC)S(=O)(=O)[O-]
inchi:
InChI=1/C17H34O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(18)22-2)23(19,20)21;/h16H,3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1


name: 8-bromoguanosine
cas: 4016-63-1
dtxsid: DTXSID50960600
formula: C10H12BrN5O5
inchikey: ASUCSHXLTWZYBA-UMMCILCDSA-N
norman_susdat_id: NS00049217
pubchem_cid: NA
smiles: O=C1NC(=NC2=C1N=C(Br)N2C3OC(CO)C(O)C3O)N
inchi:
InChI=1/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)


name: 2-mbm
cas: 401600-86-0
formula: C19H28N2O7S2
inchikey: AQSNIXKAKUZPSI-SSTWWWIQSA-N
norman_susdat_id: NS00069695
pubchem_cid: 9804302
smiles: COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
inchi:
InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1


name: 5-oxo-L-proline, compound with dodecylamine (1:1)
cas: 40161-94-2
formula: C12H27N.C5H7NO3
inchikey: WXHWSZHFVGYRGP-HVDRVSQOSA-N
norman_susdat_id: NS00088658
smiles: CCCCCCCCCCCCN.OC(=O)[C@@H]1CCC(=O)N1
inchi:
InChI=1/C12H27N.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13;7-4-2-1-3(6-4)5(8)9/h2-13H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)


name: 5-oxo-L-proline, compound with octadecylamine (1:1)
cas: 40161-95-3
formula: C18H39N.C5H7NO3
inchikey: YLLPDFAUFTZCAJ-HVDRVSQOSA-N
norman_susdat_id: NS00089344
smiles: CCCCCCCCCCCCCCCCCCN.OC(=O)[C@@H]1CCC(=O)N1
inchi:
InChI=1/C18H39N.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-4-2-1-3(6-4)5(8)9/h2-19H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)


name: Dioleylamine
cas: 40165-68-2
formula: C36H71N
inchikey: JTQQDDNCCLCMER-CLFAGFIQSA-N
norman_susdat_id: NS00057016
pubchem_cid: 11214516
smiles: C(=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC)CCCCCCCC
inchi:
InChI=1/C36H71N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3


name: Andarine
cas: 401900-40-1
chebiid: CHEBI:94760
chemspiderid: 8000309
dtxsid: DTXSID40193187
formula: C19H18F3N3O6
inchikey: YVXVTLGIDOACBJ-SFHVURJKSA-N
norman_susdat_id: NS00098760
pubchem_cid: 9824562
smiles: CC(=O)Nc1ccc(cc1)OC[C@@](C)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
inchi:
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1


name: Tioxaprofen
cas: 40198-53-6
formula: C18H13Cl2NO3S
inchikey: WGDADRBTCPGSDG-UHFFFAOYSA-N
norman_susdat_id: NS00057018
pubchem_cid: 72154
smiles: O=C(O)C(SC1=NC(C2=CC=C(Cl)C=C2)=C(O1)C=3C=CC(Cl)=CC3)C
inchi:
InChI=1/C18H13Cl2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)


name: Sodium N-(2-hydroxydodecyl)-N-methyl-ß-alaninate
cas: 40199-73-3
dtxsid: DTXSID70960622
formula: C16H33NO3
inchikey: PFMWIRSJNXEHRZ-UHFFFAOYSA-M
norman_susdat_id: NS00057506
pubchem_cid: 56842619
smiles: [Na+].O=C([O-])CCN(C)CC(O)CCCCCCCCCC
inchi:
InChI=1/C16H33NO3.Na/c1-3-4-5-6-7-8-9-10-11-15(18)14-17(2)13-12-16(19)20;/h15,18H,3-14H2,1-2H3,(H,19,20);/q;+1/p-1


name: L-chloromethyl (2-phenyl-1-(p-toluenesulphonylamino)ethyl) ketone
cas: 402-71-1
dtxsid: DTXSID60883376
formula: C17H18ClNO3S
inchikey: MQUQNUAYKLCRME-UHFFFAOYSA-N
norman_susdat_id: NS00043751
pubchem_cid: 9824
smiles: O=C(CCl)C(NS(=O)(=O)C1=CC=C(C=C1)C)CC=2C=CC=CC2
inchi:
InChI=1/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3


name: 5-Methoxy-N,N-diisopropyltryptamine
cas: 4021-34-5
chebiid: CHEBI:48282
chemspiderid: 133247
dtxsid: DTXSID00193209
formula: C17H26N2O1
inchikey: DNBPMBJFRRVTSJ-UHFFFAOYSA-N
norman_susdat_id: NS00017907
pubchem_cid: 151182
smiles: CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C
inchi:
InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3


name: Sodium perfluorooctanesulfonate
cas: 4021-47-0
dtxsid: DTXSID50635462
formula: C8F17NaO3S
inchikey: ZQOXGRIKWKXDIJ-UHFFFAOYSA-M
norman_susdat_id: NS00110569
smiles: [Na+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8HF17O3S.Na/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;/h(H,26,27,28);/q;+1/p-1


name: (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)triethane-2,1-diyl trisprop-2-enoate
cas: 40220-08-4
chemspiderid: 148893
dtxsid: DTXSID1044936
formula: C18H21N3O9
inchikey: YIJYFLXQHDOQGW-UHFFFAOYSA-N
norman_susdat_id: NS00019812
pubchem_cid: 170286
smiles: C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O
inchi:
InChI=1S/C18H21N3O9/c1-4-13(22)28-10-7-19-16(25)20(8-11-29-14(23)5-2)18(27)21(17(19)26)9-12-30-15(24)6-3/h4-6H,1-3,7-12H2


name: 1-allyl-1,1-dimethyl-2-palmitoylhydrazinium chloride
cas: 40220-90-4
dtxsid: DTXSID40960639
formula: C21H43N2O
inchikey: MBBWJOFRNVCYDJ-UHFFFAOYSA-N
norman_susdat_id: NS00057019
pubchem_cid: 170287
smiles: [Cl-].O=C(N[N+](C)(C)CC=C)CCCCCCCCCCCCCCC
inchi:
InChI=1/C21H42N2O.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22-23(3,4)20-6-2;/h6H,2,5,7-20H2,1,3-4H3;1H


name: 15-phenylpentadecanoic acid
cas: 40228-93-1
dtxsid: DTXSID50193219
formula: C21H34O2
inchikey: BKXIGVQZLPZYLM-UHFFFAOYSA-N
norman_susdat_id: NS00057020
pubchem_cid: 2737151
smiles: O=C(O)CCCCCCCCCCCCCCC=1C=CC=CC1
inchi:
InChI=1/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)


name: 2-[(p-methyl-a-phenylbenzyl)oxy]ethyl(dimethyl)ammonium chloride
cas: 4024-34-4
formula: C18H23NO.ClH
inchikey: BNFDLGUZDIWYJK-UHFFFAOYSA-N
norman_susdat_id: NS00083201
smiles: [Cl-].C[NH+](C)CCOC(c1ccccc1)c2ccc(C)cc2
inchi:
InChI=1/C18H23NO.ClH/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16;/h4-12,18H,13-14H2,1-3H3;1H


cas: 40242-27-1
dtxsid: DTXSID30960648
formula: C33H43FO6
inchikey: NNYUDLQXONVMAY-UHFFFAOYSA-N
norman_susdat_id: NS00057420
pubchem_cid: 3506605
smiles: O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)C56CC7CC(CC(C7)C5)C6)C4(C)CC(O)C32F)C
name:
9-fluoro-11ß,17-dihydroxy-16ß-methylpregna-1,4-diene-3,20-dione 21-[tricyclo[3.3.1.13,7]dec-1-ylformate]

inchi:
InChI=1/C33H43FO6/c1-18-8-25-24-5-4-22-12-23(35)6-7-29(22,2)32(24,34)26(36)16-30(25,3)33(18,39)27(37)17-40-28(38)31-13-19-9-20(14-31)11-21(10-19)15-31/h6-7,12,18-21,24-26,36,39H,4-5,8-11,13-17H2,1-3H3


name: Glycitin
cas: 40246-10-4
chebiid: CHEBI:80373
chemspiderid: 163248
dtxsid: DTXSID80193227
formula: C22H22O10
inchikey: OZBAVEKZGSOMOJ-MIUGBVLSSA-N
norman_susdat_id: NS00018301
pubchem_cid: 187808
smiles: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
inchi:
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1


cas: 40248-31-5
formula: C15H27N3O12P2
inchikey: MLWJBKPFDKRHBM-FMKGYKFTSA-N
norman_susdat_id: NS00070886
pubchem_cid: 448803
smiles: NCCCCCCO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
name:
({[(6-aminohexyl)oxy](hydroxy)phosphoryl}oxy)({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

inchi:
InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13-,14-/m1/s1


cas: 40254-73-7
dtxsid: DTXSID90193233
formula: C25H27N5O5
inchikey: PZUVSJJEOLUMIN-UHFFFAOYSA-N
norman_susdat_id: NS00057041
pubchem_cid: 3016171
smiles: Cl.O=C1C2=C(N=CN2CCCN(CC(=O)C=3C=C(O)C=C(O)C3)CC=4C=CC=CC4)N(C(=O)N1C)C
name:
7-[3-[[2-(3,5-dihydroxyphenyl)-2-oxoethyl](phenylmethyl)amino]propyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride

inchi:
InChI=1/C25H27N5O5.ClH/c1-27-23-22(24(34)28(2)25(27)35)30(16-26-23)10-6-9-29(14-17-7-4-3-5-8-17)15-21(33)18-11-19(31)13-20(32)12-18;/h3-5,7-8,11-13,16,31-32H,6,9-10,14-15H2,1-2H3;1H


name: N-[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]-2-(4-nitrophenoxy)acetamide
cas: 40256-87-9
dtxsid: DTXSID20960657
formula: C18H18F3N2O4
inchikey: VYKWCDLIIVCPPL-UHFFFAOYSA-N
norman_susdat_id: NS00057421
pubchem_cid: 3016172
smiles: O=C(NC(C)CC1=CC=CC(=C1)C(F)(F)F)COC2=CC=C(C=C2)[N+](=O)[O-]
inchi:
InChI=1/C18H17F3N2O4/c1-12(9-13-3-2-4-14(10-13)18(19,20)21)22-17(24)11-27-16-7-5-15(6-8-16)23(25)26/h2-8,10,12H,9,11H2,1H3,(H,22,24)


name: Firategrast
cas: 402567-16-2
dtxsid: DTXSID00433031
formula: C27H27F2NO6
inchikey: YLFZHHDVRSYTKT-NRFANRHFSA-N
norman_susdat_id: NS00071904
pubchem_cid: 9935681
smiles: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1
inchi:
InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1


name: 4-Oxo-4-((4-((2-pyridylamino)sulphonyl)phenyl)amino)butyric acid
cas: 40265-98-3
chemspiderid: 2341788
dtxsid: DTXSID10193255
formula: C15H15N3O5S1
inchikey: CGGZDBFPDDGFMM-UHFFFAOYSA-N
norman_susdat_id: NS00030753
pubchem_cid: 3084774
smiles: OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccc1
inchi:
InChI=1S/C15H15N3O5S/c19-14(8-9-15(20)21)17-11-4-6-12(7-5-11)24(22,23)18-13-3-1-2-10-16-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19)(H,20,21)


name: 4-oxo-4-[[4-[(2-pyridylamino)sulphonyl]phenyl]amino]isocrotonic acid
cas: 40265-99-4
formula: C15H13N3O5S
inchikey: PZDUWVNSUTYFQA-HJWRWDBZSA-N
norman_susdat_id: NS00058474
pubchem_cid: 6432886
smiles: O=C(O)C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=C2
inchi:
InChI=1/C15H13N3O5S/c19-14(8-9-15(20)21)17-11-4-6-12(7-5-11)24(22,23)18-13-3-1-2-10-16-13/h1-10H,(H,16,18)(H,17,19)(H,20,21)


name: Tributyl(stearoyloxy)stannane
cas: 4027-13-8
dtxsid: DTXSID70193256
formula: C30H62O2Sn
inchikey: GQZXITZWLBSSOI-UHFFFAOYSA-M
norman_susdat_id: NS00049222
pubchem_cid: NA
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C18H36O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h2-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC30H62O2Sn/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30(31)32-33(27-10-6-2,28-11-7-3)29-12-8-4/h5-29H2,1-4H3


name: 4-oxo-4-[(tributylstannyl)oxy]but-2-enoic acid
cas: 4027-18-3
dtxsid: DTXSID0034982
formula: C16H30O4Sn
inchikey: OWPROSQENMJLFR-UHFFFAOYSA-M
norman_susdat_id: NS00049223
pubchem_cid: 53426762
smiles: O=C(O)C=CC(=O)O[Sn](CCCC)(CCCC)CCCC
inchi:
InChI=1/C4H4O4.3C4H9.Sn/c5-3(6)1-2-4(7)8;3*1-3-4-2;/h1-2H,(H,5,6)(H,7,8);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC16H30O4Sn/c1-4-7-12-21(13-8-5-2,14-9-6-3)20-16(19)11-10-15(17)18/h10-11H,4-9,12-14H2,1-3H3,(H,17,18)


name: Magnesium(2+) 12-hydroxyoctadecanoate
cas: 40277-04-1
formula: C18H36O3.1/2Mg
inchikey: VIALJPAGUCTUBQ-UHFFFAOYSA-L
norman_susdat_id: NS00088921
smiles: [Mg+2].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H36O3.Mg/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*17,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2


name: 3-Methyl-4-((4-methylphenyl)amino)-3H-dibenz(f,ij)isoquinoline-2,7-dione
cas: 40278-81-7
chemspiderid: 21230228
dtxsid: DTXSID00193264
formula: C24H18N2O2
inchikey: OMYRGDPORQJIPK-UHFFFAOYSA-N
norman_susdat_id: NS00030756
pubchem_cid: 56842682
smiles: Cn1c(=O)cc2c3ccccc3c(=O)c3c2c1c(Nc1ccc(C)cc1)cc3
inchi:
InChI=1S/C24H18N2O2/c1-14-7-9-15(10-8-14)25-20-12-11-18-22-19(13-21(27)26(2)23(20)22)16-5-3-4-6-17(16)24(18)28/h3-13,25H,1-2H3


cas: 4028-30-2
formula: C36H34N10O10S2
inchikey: IJVZUJDAVFNLHY-YHPRVSEPSA-L
norman_susdat_id: NS00048590
pubchem_cid: 53428461
name:
Disodium 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-phenoxy-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

inchi:
InChI=1/C36H34N10O10S2.2Na/c47-19-17-37-31-41-33(45-35(43-31)55-27-7-3-1-4-8-27)39-25-15-13-23(29(21-25)57(49,50)51)11-12-24-14-16-26(22-30(24)58(52,53)54)40-34-42-32(38-18-20-48)44-36(46-34)56-28-9-5-2-6-10-28;;/h1-16,21-22,47-48H,17-20H2,(H,49,50,51)(H,52,53,54)(H2,37,39,41,43,45)(H2,38,40,42,44,46);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(=NC(=N3)NCCO)OC=4C=CC=CC4)NC5=NC(=NC(=N5)NCCO)OC=6C=CC=CC6


cas: 4028-32-4
dtxsid: DTXSID00889478
formula: C28H32Cl2N10O10S2
inchikey: HAHRMQHHDYEVCF-SEPHDYHBSA-L
norman_susdat_id: NS00048607
pubchem_cid: 6444194
name:
Disodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

inchi:
InChI=1/C28H32Cl2N10O10S2.2Na/c29-23-33-25(37-27(35-23)39(7-11-41)8-12-42)31-19-5-3-17(21(15-19)51(45,46)47)1-2-18-4-6-20(16-22(18)52(48,49)50)32-26-34-24(30)36-28(38-26)40(9-13-43)10-14-44;;/h1-6,15-16,41-44H,7-14H2,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)N(CCO)CCO)NC4=NC(Cl)=NC(=N4)N(CCO)CCO


name: 1,2-Benzenedicarboxamide, N,N'-bis(9,10-dihydro-9,10-dioxo-1-anthracenyl)-
cas: 4028-94-8
chemspiderid: 70052
dtxsid: DTXSID6063272
formula: C36H20N2O6
inchikey: WMFOCQJARALVQT-UHFFFAOYSA-N
norman_susdat_id: NS00020812
pubchem_cid: 77649
smiles: O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
inchi:
InChI=1S/C36H20N2O6/c39-31-19-9-1-3-11-21(19)33(41)29-25(31)15-7-17-27(29)37-35(43)23-13-5-6-14-24(23)36(44)38-28-18-8-16-26-30(28)34(42)22-12-4-2-10-20(22)32(26)40/h1-18H,(H,37,43)(H,38,44)


name: 1,1'-(decane-1,10-diyl)bis[4-amino-2-methylquinolinium] diacetate
cas: 4028-98-2
formula: C30H40N4.2C2H3O2
inchikey: IWYNVAJACBPVLT-UHFFFAOYSA-N
norman_susdat_id: NS00083541
smiles: CC(=O)[O-].CC(=O)[O-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
inchi:
InChI=1/C30H38N4.2C2H4O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;2*1-2(3)4/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H3,(H,3,4)


name: Warfarin Alcohol
cas: 40281-79-6
dtxsid: DTXSID70960687
formula: C19H18O4
inchikey: ZUJMMGHIYSAEOU-DOMZBBRYSA-N
norman_susdat_id: NS00069542
pubchem_cid: 54723704
smiles: C[C@@H](O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
inchi:
InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1


name: Xibornol
cas: 40283-42-9
chemspiderid: 9951982
formula: C18H26O1
inchikey: RNRHMQWZFJXKLZ-UHFFFAOYSA-N
norman_susdat_id: NS00011767
pubchem_cid: 11777299
smiles: CC1=CC(=C(C=C1C)O)C2CC3CCC2(C3(C)C)C
inchi:
InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3


name: (±)-1-(hydroxymethyl)ethane-1,2-diyl dipalmitate
cas: 40290-32-2
chebiid: CHEBI:78090
formula: C35H68O5
inchikey: JEJLGIQLPYYGEE-UHFFFAOYSA-N
norman_susdat_id: NS00089377
smiles: CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
inchi:
InChI=1/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3


name: UK-416244
cas: 402910-27-4
chemspiderid: 8144769
dtxsid: DTXSID0047290
formula: C17H22N2O3S2
inchikey: QIWQQMZFTOCFGF-UHFFFAOYSA-N
norman_susdat_id: NS00015598
pubchem_cid: 9969177
smiles: CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N)CN(C)C)SC
inchi:
InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)


name: benzyl (3,14,25-trihydroxy-2,10,13,21,24-pentaoxo-3,9,14,20,25-pentaazatriacontan-30-yl)carbamate
cas: 402913-84-2
chemspiderid: 23351062
formula: C33H54N6O10
inchikey: BTCAPIKJGBGTST-UHFFFAOYSA-N
norman_susdat_id: NS00006747
pubchem_cid: 92038156
smiles: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)OCc1ccccc1
inchi:
InChI=1S/C33H54N6O10/c1-27(40)37(46)23-11-3-8-20-34-29(41)16-18-31(43)38(47)24-12-4-9-21-35-30(42)17-19-32(44)39(48)25-13-5-10-22-36-33(45)49-26-28-14-6-2-7-15-28/h2,6-7,14-15,46-48H,3-5,8-13,16-26H2,1H3,(H,34,41)(H,35,42)(H,36,45)


name: N,N-dimethyl-4-[[4-(phenylazo)phenyl]azo]aniline
cas: 40292-01-1
formula: C20H19N5
inchikey: IQDOOYRFBZVZJF-UHFFFAOYSA-N
norman_susdat_id: NS00057094
pubchem_cid: 3016176
smiles: N(=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1)C=3C=CC=CC3
inchi:
InChI=1/C20H19N5/c1-25(2)20-14-12-19(13-15-20)24-23-18-10-8-17(9-11-18)22-21-16-6-4-3-5-7-16/h3-15H,1-2H3


cas: 402934-09-2
formula: C22H24N6O3
inchikey: LBCGUKCXRVUULK-QGZVFWFLSA-N
norman_susdat_id: NS00072134
pubchem_cid: 16115747
smiles: Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
name:
N-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1h-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide

inchi:
InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1


name: Telaprevir
cas: 402957-28-2
chemspiderid: 2279948
dtxsid: DTXSID40193304
formula: C36H53N7O6
inchikey: BBAWEDCPNXPBQM-UHFFFAOYSA-N
norman_susdat_id: NS00040690
pubchem_cid: 3010818
smiles: CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
inchi:
InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)


name: N-[(tert-butoxy)carbonyl]-O-[(2,6-dichlorophenyl)methyl]-L-tyrosine
cas: 40298-71-3
dtxsid: DTXSID30885423
formula: C21H23Cl2NO5
inchikey: DODHIGHXRDNRPP-SFHVURJKSA-N
norman_susdat_id: NS00057096
pubchem_cid: 11133964
smiles: O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(OCC=2C(Cl)=CC=CC2Cl)C=C1
inchi:
InChI=1/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)


name: 2(or 5)-dodecyl-5(or 2)-(4-sulphophenoxy)benzenesulphonic acid
cas: 40305-80-4
formula: C24H34O7S2
inchikey: VHPYFVGYHUYYCU-UHFFFAOYSA-N
norman_susdat_id: NS00057471
pubchem_cid: 172428
smiles: O=S(=O)(O)C1=CC=C(OC2=CC=C(C(=C2)CCCCCCCCCCCC)S(=O)(=O)O)C=C1
inchi:
InChI=1/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)33(28,29)30)31-21-13-16-23(17-14-21)32(25,26)27/h13-19H,2-12H2,1H3,(H,25,26,27)(H,28,29,30)


name: Sodium 5-amino-2-anilinobenzenesulphonate
cas: 40306-23-8
formula: C12H12N2O3S.Na
inchikey: NTQLJKGMHZNLIV-UHFFFAOYSA-M
norman_susdat_id: NS00088922
smiles: [Na+].Nc1ccc(Nc2ccccc2)c(c1)S(=O)(=O)[O-]
inchi:
InChI=1/C12H12N2O3S.Na/c13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10;/h1-8,14H,13H2,(H,15,16,17);/q;+1/p-1


name: 1-Amino-4-hydroxy-5,8-bis(methylamino)anthraquinone
cas: 40317-69-9
chemspiderid: 17333359
dtxsid: DTXSID80193323
formula: C16H15N3O3
inchikey: FOTVEZWKOYVUKP-UHFFFAOYSA-N
norman_susdat_id: NS00030759
pubchem_cid: 16205119
smiles: CNc1c2C(=O)c3c(N)ccc(O)c3C(=O)c2c(NC)cc1
inchi:
InChI=1S/C16H15N3O3/c1-18-8-4-5-9(19-2)13-12(8)15(21)11-7(17)3-6-10(20)14(11)16(13)22/h3-6,18-20H,17H2,1-2H3


name: Mono(2-ethyl-5-oxohexyl)phthalate
cas: 40321-98-0
chebiid: CHEBI:132606
dtxsid: DTXSID00865994
formula: C16H20O5
inchikey: HCWNFKHKKHNSSL-UHFFFAOYSA-N
norman_susdat_id: NS00076977
smiles: CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O
inchi:
InChI=1/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)


name: Mono-2-ethyl-5-hydroxyhexyl phthalate
cas: 40321-99-1
chebiid: CHEBI:132607
dtxsid: DTXSID50873160
formula: C16H22O5
inchikey: RYPQSGURZSTFSX-UHFFFAOYSA-N
norman_susdat_id: NS00077065
smiles: CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(O)=O
inchi:
InChI=1/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)


name: Dihydrofolic acid
cas: 4033-27-6
chebiid: CHEBI:15633
chemspiderid: 89228
formula: C19H21N7O6
inchikey: OZRNSSUDZOLUSN-LBPRGKRZSA-N
norman_susdat_id: NS00014827
pubchem_cid: 98792
smiles: C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
inchi:
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1


name: Anthra[1,9-ab]naphtho[2,3-i]carbazole-5,13,18(17H)-trione
cas: 40349-99-3
formula: C31H15NO3
inchikey: VINRDZQKYNEMSR-UHFFFAOYSA-N
norman_susdat_id: NS00057627
pubchem_cid: NA
smiles: O=C1C=2C=CC=CC2C(=O)C3=C1C=CC=4C5=CC=6C=7C=CC=CC7C(=O)C8=CC=CC(=C5NC43)C86
inchi:
InChI=1/C31H15NO3/c33-29-17-7-2-1-6-15(17)23-14-24-16-12-13-22-26(31(35)19-9-4-3-8-18(19)30(22)34)28(16)32-27(24)20-10-5-11-21(29)25(20)23/h1-14,32H


name: Imidodicarbonic diamide, N,N',2-tris(6-isocyanatohexyl)-
cas: 4035-89-6
chebiid: CHEBI:59101
chemspiderid: 18791
dtxsid: DTXSID6027555
formula: C23H38N6O5
inchikey: QKOWXXDOHMJOMQ-UHFFFAOYSA-N
norman_susdat_id: NS00019669
pubchem_cid: 19950
smiles: O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O
inchi:
InChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)


name: 4-Bromo-N-(2-(dimethylamino)phenyl)-3,5-dihydroxybenzamide
cas: 4036-86-6
chemspiderid: 70057
dtxsid: DTXSID40193349
formula: C15H15Br1N2O3
inchikey: NUGUFUGDAQIDLH-UHFFFAOYSA-N
norman_susdat_id: NS00030766
pubchem_cid: 77654
smiles: CN(C)c1c(NC(=O)c2cc(O)c(Br)c(O)c2)cccc1
inchi:
InChI=1S/C15H15BrN2O3/c1-18(2)11-6-4-3-5-10(11)17-15(21)9-7-12(19)14(16)13(20)8-9/h3-8,19-20H,1-2H3,(H,17,21)


name: 4-bromo-2'-(diethylamino)-3,5-dihydroxybenzylanilide
cas: 4036-89-9
dtxsid: DTXSID60960777
formula: C17H19BrN2O3
inchikey: GWBLGMCMQCZIAU-UHFFFAOYSA-N
norman_susdat_id: NS00049269
pubchem_cid: 77655
smiles: O=C(NC=1C=CC=CC1N(CC)CC)C2=CC(O)=C(Br)C(O)=C2
inchi:
InChI=1/C17H19BrN2O3/c1-3-20(4-2)13-8-6-5-7-12(13)19-17(23)11-9-14(21)16(18)15(22)10-11/h5-10,21-22H,3-4H2,1-2H3,(H,19,23)


name: Perfluoro(7-methyl)octanesulfonate potassium salt
cas: 40365-28-4
chemspiderid: NA
dtxsid: DTXSID90893281
formula: C9H1F19O3S1
inchikey: URKPVRNLWSKUDD-UHFFFAOYSA-N
norman_susdat_id: NS00011422
pubchem_cid: 102026481
smiles: FC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)([S](=O)(=O)[O-])F.[K+]
inchi:
InChI=1S/C9HF19O3S.K/c10-1(7(21,22)23,8(24,25)26)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)9(27,28)32(29,30)31;/h(H,29,30,31);/q;+1/p-1


name: N,N'-1,4-phenylenebis[[2-(4-chloro-o-tolyl)azo]-3-oxobutyramide]
cas: 40366-31-2
dtxsid: DTXSID20960778
formula: C28H26Cl2N6O4
inchikey: PWDKCWAYHGWCOJ-UHFFFAOYSA-N
norman_susdat_id: NS00057628
pubchem_cid: 56842807
smiles: O=C(NC1=CC=C(C=C1)NC(=O)C(N=NC2=CC=C(Cl)C=C2C)C(=O)C)C(N=NC3=CC=C(Cl)C=C3C)C(=O)C
inchi:
InChI=1/C28H26Cl2N6O4/c1-15-13-19(29)5-11-23(15)33-35-25(17(3)37)27(39)31-21-7-9-22(10-8-21)32-28(40)26(18(4)38)36-34-24-12-6-20(30)14-16(24)2/h5-14,25-26H,1-4H3,(H,31,39)(H,32,40)


name: (S)-2-hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butyric acid
cas: 40371-50-4
formula: C12H15NO5
inchikey: ULKOBRDRCYROKY-JTQLQIEISA-N
norman_susdat_id: NS00057975
pubchem_cid: 2733930
smiles: O=C(O)C(O)CCNC(=O)OCC=1C=CC=CC1
inchi:
InChI=1/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)


name: Taribavirin
cas: 40372-00-7
chebiid: CHEBI:134989
dtxsid: DTXSID80894181
formula: C8H13N5O4
inchikey: NHKZSTHOYNWEEZ-AFCXAGJDSA-N
norman_susdat_id: NS00069187
pubchem_cid: 451448
smiles: N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
inchi:
InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1


name: 2-phosphonobutane-1,2,4-tricarboxylic acid, sodium salt
cas: 40372-66-5
formula: C7H11O9P.xNa
inchikey: LIQLLUGYBKEWRJ-UHFFFAOYSA-I
norman_susdat_id: NS00089166
smiles: [Na]OC(=O)CCC(CC(=O)O[Na])(C(=O)O[Na])P(=O)(O[Na])O[Na]
inchi:
InChI=1/C7H11O9P.5Na/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;;;;/q;5*+1/p-5/rC7H9Na2O9P.3Na/c8-17-19(16,18-9)7(6(14)15,3-5(12)13)2-1-4(10)11;;;/h1-3H2,(H,10,11)(H,12,13)(H,14,15);;;/q;3*+1/p-3


name: 4,4,15,15-tetraethoxy-3,16-dioxa-8,9,10,11-tetrathia-4,15-disilaoctadecane
cas: 40372-72-3
dtxsid: DTXSID3029362
formula: C18H42O6S4Si2
inchikey: VTHOKNTVYKTUPI-UHFFFAOYSA-N
norman_susdat_id: NS00058005
pubchem_cid: 162012
smiles: O(CC)[Si](OCC)(OCC)CCCSSSSCCC[Si](OCC)(OCC)OCC
inchi:
InChI=1/C18H42O6S4Si2/c1-7-19-29(20-8-2,21-9-3)17-13-15-25-27-28-26-16-14-18-30(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3


name: 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonic acid, monoester with 2,3,4-trihydroxybenzophenone
cas: 40377-69-3
dtxsid: DTXSID70960788
formula: C23H16N2O7S
inchikey: ZWLYDCRVQAXOGC-UHFFFAOYSA-N
norman_susdat_id: NS00058006
pubchem_cid: NA
smiles: O=C1C(=NN)C=CC=2C1=CC=CC2S(=O)(=O)OC=3C(O)=CC=C(C(=O)C=4C=CC=CC4)C3O
inchi:
InChI=1/C23H16N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-18(26)12-10-16(22(23)29)20(27)13-5-2-1-3-6-13/h1-12,26,29H,24H2


name: N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxido-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]acetamide
cas: 403848-04-4
chemspiderid: 8011300
formula: C12H17N1O3S2
inchikey: PZBSIOMRFDTKLQ-KWQFWETISA-N
norman_susdat_id: NS00005336
pubchem_cid: 9835579
smiles: CCN([C@H]1C[C@H](C)S(=O)(=O)c2sccc12)C(C)=O
inchi:
InChI=1S/C12H17NO3S2/c1-4-13(9(3)14)11-7-8(2)18(15,16)12-10(11)5-6-17-12/h5-6,8,11H,4,7H2,1-3H3/t8-,11-/m0/s1


name: Disodium 4,4'-(2,9-dimethyl-1,10-phenanthroline-4,7-diyl)bis(benzenesulphonate)
cas: 40386-51-4
dtxsid: DTXSID60889737
formula: C26H20N2O6S2
inchikey: CNUVEAGSJLUJCX-UHFFFAOYSA-L
norman_susdat_id: NS00059072
pubchem_cid: 170300
smiles: [Na+].[Na+].O=S(=O)([O-])C=1C=CC(=CC1)C=2C=C(N=C3C=4N=C(C=C(C=5C=CC(=CC5)S(=O)(=O)[O-])C4C=CC32)C)C
inchi:
InChI=1/C26H20N2O6S2.2Na/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2


name: 3-Hydroxybutyl 2-(4-chloro-2-methylphenoxy)propionate
cas: 40390-12-3
chemspiderid: 2341795
dtxsid: DTXSID80193383
formula: C14H19Cl1O4
inchikey: RIUWAQXPPSBCQL-WDEREUQCSA-N
norman_susdat_id: NS00030771
pubchem_cid: 3084781
smiles: C[C@H](O)CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C
inchi:
InChI=1S/C14H19ClO4/c1-9-8-12(15)4-5-13(9)19-11(3)14(17)18-7-6-10(2)16/h4-5,8,10-11,16H,6-7H2,1-3H3/t10-,11+/m0/s1


name: Hexyl (1)-2-(4-chloro-2-methylphenoxy)propionate
cas: 40390-14-5
chemspiderid: 21230236
dtxsid: DTXSID40193384
formula: C16H23Cl1O3
inchikey: CTEMTHHVDQHQJA-ZDUSSCGKSA-N
norman_susdat_id: NS00030772
pubchem_cid: 3084783
smiles: CCCCCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C
inchi:
InChI=1S/C16H23ClO3/c1-4-5-6-7-10-19-16(18)13(3)20-15-9-8-14(17)11-12(15)2/h8-9,11,13H,4-7,10H2,1-3H3/t13-/m0/s1


name: Usistapide
cas: 403989-79-7
dtxsid: DTXSID30193393
formula: C34H31F3N2O3
inchikey: WSYALRNYQFNNGP-WJOKGBTCSA-N
norman_susdat_id: NS00072901
pubchem_cid: 56842069
smiles: COC(=O)[C@@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
inchi:
InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m1/s1


name: Capsaicin
cas: 404-86-4
chebiid: CHEBI:3374
chemspiderid: 1265957
dtxsid: DTXSID9020241
formula: C18H27N1O3
inchikey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
norman_susdat_id: NS00004284
pubchem_cid: 1548943
smiles: COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
inchi:
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+


name: Octadecanamide, N-[2-[[2-[[2-[(2-aminoethyl)amino]ethyl]amino]ethyl]amino]ethyl]-
cas: 4040-54-4
chemspiderid: 70061
dtxsid: DTXSID1063275
formula: C26H57N5O1
inchikey: MSDNZILMCJTFIJ-UHFFFAOYSA-N
norman_susdat_id: NS00030775
pubchem_cid: 77658
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN
inchi:
InChI=1S/C26H57N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h28-30H,2-25,27H2,1H3,(H,31,32)


name: Californine
cas: 4040-75-9
chemspiderid: 9187490
formula: C18H15N1O4
inchikey: QFWIRSVIYQGEPI-KBPBESRZSA-N
norman_susdat_id: NS00010481
pubchem_cid: 11012304
smiles: N2[C@H]3Cc1cc6OCOc6cc1[C@@H]2Cc4cc5OCOc5cc34
inchi:
InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1


name: N-(2,6-Dinitrophenyl)-2,4,6-trinitroaniline
cas: 40411-77-6
chemspiderid: 2284178
dtxsid: DTXSID20193428
formula: C12H6N6O10
inchikey: OZFMAAJZKNAXBR-UHFFFAOYSA-N
norman_susdat_id: NS00030778
pubchem_cid: 3016184
smiles: [O-][N+](=O)c1cc(c(Nc2c(cccc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C12H6N6O10/c19-14(20)6-4-9(17(25)26)12(10(5-6)18(27)28)13-11-7(15(21)22)2-1-3-8(11)16(23)24/h1-5,13H


name: Octyl Beta-D-Galactopyranoside
cas: 40427-75-6
dtxsid: DTXSID50338305
formula: C14H28O6
inchikey: HEGSGKPQLMEBJL-MBJXGIAVSA-N
norman_susdat_id: NS00072710
pubchem_cid: 9549264
smiles: CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1


name: Sodium bis(4-nitrophenyl) phosphate
cas: 4043-96-3
chemspiderid: 2282753
dtxsid: DTXSID40193445
formula: C12H9N2O8P1
inchikey: DELHRHCJGSTQNU-UHFFFAOYSA-M
norman_susdat_id: NS00030788
pubchem_cid: 23713879
smiles: [Na+].[O-][N+](=O)c1ccc(OP(=O)([O-])Oc2ccc(cc2)[N+](=O)[O-])cc1
inchi:
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)


name: 3,3'-[2-butyne-1,4-diylbis(oxy)]bis[2-hydroxypropanesulphonic] acid
cas: 40456-31-3
formula: C10H18O10S2
inchikey: FMVJTYLDBPDVLA-UHFFFAOYSA-N
norman_susdat_id: NS00089186
smiles: OC(COCC#CCOCC(O)CS(=O)(=O)O)CS(=O)(=O)O
inchi:
InChI=1/C10H18O10S2/c11-9(7-21(13,14)15)5-19-3-1-2-4-20-6-10(12)8-22(16,17)18/h9-12H,3-8H2,(H,13,14,15)(H,16,17,18)


name: 5-(1-methyl-4-piperidyl)-5H-dibenzo[a,d]cyclohepten-5-ol hydrochloride
cas: 4046-24-6
formula: C21H23NO.ClH
inchikey: URAYISXEIULZEL-UHFFFAOYSA-N
norman_susdat_id: NS00083247
smiles: Cl.CN1CCC(CC1)C2(O)c3ccccc3C=Cc4ccccc24
inchi:
InChI=1/C21H23NO.ClH/c1-22-14-12-18(13-15-22)21(23)19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11,18,23H,12-15H2,1H3;1H


name: N-[(tert-butoxy)carbonyl]-1-formyl-L-tryptophan, compound with dicyclohexylamine (1:1)
cas: 40463-72-7
dtxsid: DTXSID40193480
formula: C17H20N2O5
inchikey: SBBCJDBFGROQIM-ZOWNYOTGSA-N
norman_susdat_id: NS00057684
pubchem_cid: 56842873
smiles: O=CN1C=C(C=2C=CC=CC21)CC(NC(=O)OC(C)(C)C)C(=O)O.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C17H20N2O5.C12H23N/c1-17(2,3)24-16(23)18-13(15(21)22)8-11-9-19(10-20)14-7-5-4-6-12(11)14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,9-10,13H,8H2,1-3H3,(H,18,23)(H,21,22);11-13H,1-10H2


name: Perfluoro(butyltetrahydrofuran)
cas: 40464-54-8
dtxsid: DTXSID90897562
norman_susdat_id: NS00112221
smiles:
F*.FC1OC(F)(F)C(F)(F)C1F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)* |lp:0:3,2:3,4:2,6:3,7:3,9:3,10:3,12:3,13:3,15:3,16:3,18:3,19:3,21:3,22:3,24:3,25:3,m:1:3.11,26:3.11|


cas: 4047-75-0
dtxsid: DTXSID1063277
formula: C27H24N4O4
inchikey: PRULGZSPPPDLDT-UHFFFAOYSA-N
norman_susdat_id: NS00048676
pubchem_cid: 77668
smiles: O=C(N)C1=CC=C(C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(OC)C=C4C)=C1)C
name:
2-Naphthalenecarboxamide, 4-[[5-(aminocarbonyl)-2-methylphenyl]azo]-3-hydroxy-N-(4-methoxy-2-methylphenyl)-

inchi:
InChI=1/C27H24N4O4/c1-15-8-9-18(26(28)33)14-23(15)30-31-24-20-7-5-4-6-17(20)13-21(25(24)32)27(34)29-22-11-10-19(35-3)12-16(22)2/h4-14,32H,1-3H3,(H2,28,33)(H,29,34)


name: 1,1'-Biphenyl, 4,4'-bis[2-(2-methoxyphenyl)ethenyl]-
cas: 40470-68-6
chemspiderid: 4945764
dtxsid: DTXSID5068231
formula: C30H26O2
inchikey: HZAWHDJKNZWAAR-UHFFFAOYSA-N
norman_susdat_id: NS00022150
pubchem_cid: 170381
smiles: COc1ccccc1/C=C/c1ccc(cc1)c1ccc(/C=C/c2ccccc2OC)cc1
inchi:
InChI=1S/C30H26O2/c1-31-29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)32-2/h3-22H,1-2H3/b21-15+,22-16+


cas: 40471-03-2
norman_susdat_id: NS00112982
name:
2-Propenoic acid, 2-methyl-, butyl ester, polymer with ethyl 2-propenoate and methyl 2-methyl-2-propenoate


cas: 40471-97-4
dtxsid: DTXSID80960850
formula: C26H36N2O6
inchikey: KBGDKACEOLZYIC-UHFFFAOYSA-N
norman_susdat_id: NS00058064
pubchem_cid: 5256604
smiles: O1C=2C=CC=CC2OCCN3CCOC=4C=CC=CC4OCCN(CC1)CCOCCOCC3
name:
6,7,9,10,17,18,20,21-octahydro-8,19-(ethanoxyethanoxyethano)-8H,19H-dibenzo[b,k][1,4,10,13,7,16]tetraoxadiazacyclooctadecine

inchi:
InChI=1/C26H36N2O6/c1-2-6-24-23(5-1)31-17-11-27-9-15-29-21-22-30-16-10-28(12-18-32-24)14-20-34-26-8-4-3-7-25(26)33-19-13-27/h1-8H,9-22H2


name: Gsk-3inhibitorxiii
cas: 404828-08-6
chebiid: CHEBI:78544
formula: C18H15N5
inchikey: JYCUVOXSZBECAY-UHFFFAOYSA-N
norman_susdat_id: NS00071419
pubchem_cid: 6419766
smiles: Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1
inchi:
InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)


name: Sodium hydrogen 4-amino-5-hydroxynaphthalene-1,6-disulphonate
cas: 40492-13-5
dtxsid: DTXSID60193503
formula: C10H9NO7S2
inchikey: MFDYBCJRGXYPBN-UHFFFAOYSA-L
norman_susdat_id: NS00058065
pubchem_cid: 23320328
smiles: [Na+].O=S(=O)([O-])C=1C=CC2=C(C(N)=CC=C2S(=O)(=O)[O-])C1O
inchi:
InChI=1/C10H9NO7S2.Na/c11-6-2-4-7(19(13,14)15)5-1-3-8(20(16,17)18)10(12)9(5)6;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1/p-2


name: Sodium hydrogen 4-amino-5-hydroxynaphthalene-1,7-disulphonate
cas: 40492-14-6
formula: C10H9NO7S2.Na
inchikey: TUHQCZDYGQDOLL-UHFFFAOYSA-L
norman_susdat_id: NS00089198
smiles: [Na+].Nc1ccc(c2cc(cc(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H9NO7S2.Na/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1/p-2


name: 2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol
cas: 404920-28-1
formula: C15H23N3O3
inchikey: YNYAUBNZRZVNLX-KBPBESRZSA-N
norman_susdat_id: NS00071019
pubchem_cid: 57398987
smiles: CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
inchi:
InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1


name: Panobinostat
cas: 404950-80-7
chebiid: CHEBI:85990
dtxsid: DTXSID40193506
formula: C21H23N3O2
inchikey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
norman_susdat_id: NS00071656
pubchem_cid: 6918837
smiles: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
inchi:
InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+


name: N2,N6-dibenzyloxycarbonyl-L-lysine
cas: 405-39-0
formula: C22H26N2O6
inchikey: BLZXFNUZFTZCFD-IBGZPJMESA-N
norman_susdat_id: NS00043266
pubchem_cid: 7269422
smiles: O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OCC=2C=CC=CC2)C(=O)O
inchi:
InChI=1/C22H26N2O6/c25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)


name: N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine monohydrochloride
cas: 40507-80-0
formula: C12H15N3.ClH
inchikey: GZVYIVIJAOMGJT-UHFFFAOYSA-N
norman_susdat_id: NS00089188
smiles: Cl.C1Cc2cccc(NC3=NCCN3)c2C1
inchi:
InChI=1/C12H15N3.ClH/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12;/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15);1H


name: N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine mononitrate
cas: 40507-86-6
formula: C12H15N3.HNO3
inchikey: CNKLAMCYSQDBMF-UHFFFAOYSA-N
norman_susdat_id: NS00089199
smiles: O[N+](=O)[O-].C1Cc2cccc(NC3=NCCN3)c2C1
inchi:
InChI=1/C12H15N3.HNO3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12;2-1(3)4/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15);(H,2,3,4)


name: Pigment Red 177
cas: 4051-63-2
chemspiderid: 70070
dtxsid: DTXSID2052079
formula: C28H16N2O4
inchikey: KNMQFBWXSICVQC-UHFFFAOYSA-N
norman_susdat_id: NS00006254
pubchem_cid: 77669
smiles: Nc1ccc(-c2ccc(N)c3C(=O)c4ccccc4C(=O)c23)c2C(=O)c3ccccc3C(=O)c12
inchi:
InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2


name: Chir 124
cas: 405168-58-3
formula: C23H22ClN5O
inchikey: MOVBBVMDHIRCTG-LJQANCHMSA-N
norman_susdat_id: NS00071949
smiles: O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
inchi:
InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1


name: Dovitinib
cas: 405169-16-6
formula: C21H21FN6O
inchikey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
norman_susdat_id: NS00069284
smiles: CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
inchi:
InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)


cas: 4052-54-4
formula: C16H18N2O5S
inchikey: FCZNNHHXCFARDY-UHFFFAOYSA-N
norman_susdat_id: NS00083599
smiles: CC1(C)C(N2C(C(NC(=O)Cc3ccccc3)C2=O)S1=O)C(=O)O
name:
[2S-(2a,5a,6ß)]-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

inchi:
InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)


name: 5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-indole hydrochloride
cas: 40523-01-1
formula: C23H29N3O2.xClH
inchikey: USAPVNXIZYFWLO-UHFFFAOYSA-N
norman_susdat_id: NS00089643
smiles: Cl.COc1cc2[nH]c(C)c(CCN3CCN(CC3)c4ccccc4)c2cc1OC
inchi:
InChI=1/C23H29N3O2.ClH/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18;/h4-8,15-16,24H,9-14H2,1-3H3;1H


name: Bryonioside A
cas: 405281-89-2
chemspiderid: 10919299
formula: C36H60O9
inchikey: JKRBPIRDHDYFOU-VVNFJQPQSA-N
norman_susdat_id: NS00094081
pubchem_cid: 9094550
smiles:
C[C@H](CC[C@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C


name: Bryonioside C
cas: 405281-90-5
chemspiderid: 10996447
formula: C44H72O14
inchikey: UMAHJKNVOBUTJL-BBFQHCCVSA-N
norman_susdat_id: NS00094083
pubchem_cid: 9171641
smiles:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)OC(=O)C


name: Bryonioside D
cas: 405281-91-6
chemspiderid: 11039571
formula: C36H60O10
inchikey: BUMOXZUDDZSIRR-GTFSWYFYSA-N
norman_susdat_id: NS00094084
pubchem_cid: 9214743
smiles:
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2C[C@H]4[C@@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O4)C)C)C


name: Bryonioside E
cas: 405281-92-7
chemspiderid: 10055067
formula: C36H60O10
inchikey: XNVPZHUWJCSREL-BUBSINNCSA-N
norman_susdat_id: NS00094086
pubchem_cid: 8230627
smiles:
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)C(CC(C(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O


name: Bryonioside F
cas: 405281-93-8
chemspiderid: 10985073
formula: C36H58O9
inchikey: IMFAPKVFQZYYJK-CKPIZJOLSA-N
norman_susdat_id: NS00094087
pubchem_cid: 9160273
smiles:
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C


name: Bryonioside G
cas: 405281-94-9
chemspiderid: 11072767
formula: C42H68O13
inchikey: KJXWGDNFFIHXMN-XQQLYSJOSA-N
norman_susdat_id: NS00094088
pubchem_cid: 9247917
smiles:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CCC(=O)C(C)(C)O)C)C)C)C3(C)C)CO)O)O)O)O)O


name: 4-chloronaphthalene-1,8-dicarboxylic anhydride
cas: 4053-08-1
dtxsid: DTXSID1063279
formula: C24H12Cl2O7
inchikey: JSWNVSGYCLIEEY-UHFFFAOYSA-N
norman_susdat_id: NS00049294
pubchem_cid: 21115508
smiles: O=C(O)C1=CC=CC=2C(Cl)=CC=C(C(=O)OC(=O)C3=CC=C(Cl)C=4C=CC=C(C(=O)O)C34)C12
inchi:
InChI=1/C24H12Cl2O7/c25-17-9-7-15(19-11(17)3-1-5-13(19)21(27)28)23(31)33-24(32)16-8-10-18(26)12-4-2-6-14(20(12)16)22(29)30/h1-10H,(H,27,28)(H,29,30)


name: Carbonic acid, 2-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]ethyl ethyl ester
cas: 40530-60-7
chemspiderid: 142604
dtxsid: DTXSID5068235
formula: C19H17N1O7
inchikey: GLVDLLVMSDGVDA-UHFFFAOYSA-N
norman_susdat_id: NS00008026
pubchem_cid: 162415
smiles: CCOC(=O)OCCOc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1N
inchi:
InChI=1S/C19H17NO7/c1-2-25-19(24)27-8-7-26-13-9-12(21)14-15(16(13)20)18(23)11-6-4-3-5-10(11)17(14)22/h3-6,9,21H,2,7-8,20H2,1H3


cas: 40537-81-3
formula: C25H23Cl2N5O6S2
inchikey: WSQCBGZSSIUKQP-UHFFFAOYSA-N
norman_susdat_id: NS00058073
pubchem_cid: 166194
smiles: O=C1N(N=C(C)C1N=NC2=CC=C(C(=C2)S(=O)(=O)N(C=3C=CC=CC3)CC)C)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)O
name:
2,5-dichloro-4-[4-[[3-[(ethylphenylamino)sulphonyl]-p-tolyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid

inchi:
InChI=1/C25H23Cl2N5O6S2/c1-4-31(18-8-6-5-7-9-18)39(34,35)22-12-17(11-10-15(22)2)28-29-24-16(3)30-32(25(24)33)21-13-20(27)23(14-19(21)26)40(36,37)38/h5-14,24H,4H2,1-3H3,(H,36,37,38)


name: N-(aminoiminomethyl)stearamide
cas: 40538-17-8
dtxsid: DTXSID40960952
formula: C19H39N3O
inchikey: WFUQYEXDJIJMAA-UHFFFAOYSA-N
norman_susdat_id: NS00058074
pubchem_cid: NA
smiles: O=C(NC(=N)N)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C19H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-19(20)21/h2-17H2,1H3,(H4,20,21,22,23)


name: Mitomycin A
cas: 4055-39-4
chemspiderid: 4064
formula: C16H19N3O6
inchikey: HYFMSAFINFJTFH-UHFFFAOYSA-N
norman_susdat_id: NS00006768
pubchem_cid: 4209
smiles: COC1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)C4NC4CN23)C1=O
inchi:
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)


name: Octadecanoic acid, isooctyl ester
cas: 40550-16-1
chemspiderid: 142605
dtxsid: DTXSID5068237
formula: C26H52O2
inchikey: SJIDAAGFCNIAJP-UHFFFAOYSA-N
norman_susdat_id: NS00030813
pubchem_cid: 162416
smiles: CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C
inchi:
InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h25H,4-24H2,1-3H3


name: 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyryl chloride
cas: 40567-16-6
dtxsid: DTXSID50885809
formula: C20H31ClO2
inchikey: WHZZJRDDIPKYMV-UHFFFAOYSA-N
norman_susdat_id: NS00057720
pubchem_cid: 170393
smiles: O=C(Cl)C(OC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)CC
inchi:
InChI=1/C20H31ClO2/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3


name: Benzamide, 3-amino-N-[4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-
cas: 40567-18-8
chemspiderid: 148982
dtxsid: DTXSID5068239
formula: C16H11Cl3N4O2
inchikey: FFSCMMOUQKDVKY-UHFFFAOYSA-N
norman_susdat_id: NS00030815
pubchem_cid: 170394
smiles: Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(Cl)cc1Cl
inchi:
InChI=1S/C16H11Cl3N4O2/c17-9-5-11(18)15(12(19)6-9)23-14(24)7-13(22-23)21-16(25)8-2-1-3-10(20)4-8/h1-6H,7,20H2,(H,21,22,25)


name: Propanenitrile, 3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis-
cas: 4058-30-4
chemspiderid: 70078
dtxsid: DTXSID5063281
formula: C18H15Cl1N6O2
inchikey: ZXXVVTBKBDDTSE-UHFFFAOYSA-N
norman_susdat_id: NS00020086
pubchem_cid: 77677
smiles: [O-][N+](=O)c1cc(Cl)c(cc1)N=Nc1ccc(cc1)N(CCC#N)CCC#N
inchi:
InChI=1S/C18H15ClN6O2/c19-17-13-16(25(26)27)7-8-18(17)23-22-14-3-5-15(6-4-14)24(11-1-9-20)12-2-10-21/h3-8,13H,1-2,11-12H2


name: Hexapotassium dihydrogen [ethane-1,2-diylbis[nitrilobis(methylene)]]tetrakisphosphonate
cas: 40588-70-3
formula: C6H20N2O12P4.6K
inchikey: MEKNAGVVXYAWLV-UHFFFAOYSA-F
norman_susdat_id: NS00089230
inchi:
InChI=1/C6H20N2O12P4.6K/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;;/q;6*+1/p-8

smiles:
[K+].[K+].[K+].[K+].[K+].[K+].[O-]P(=O)([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-]


name: 4,6-bis(1-phenylethyl)-o-cresol
cas: 40590-42-9
dtxsid: DTXSID00960998
formula: C23H24O
inchikey: HTOURGWUDSSDPU-UHFFFAOYSA-N
norman_susdat_id: NS00057721
pubchem_cid: 3016201
smiles: OC=1C(=CC(=CC1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)C
inchi:
InChI=1/C23H24O/c1-16-14-21(17(2)19-10-6-4-7-11-19)15-22(23(16)24)18(3)20-12-8-5-9-13-20/h4-15,17-18,24H,1-3H3


name: 2,3,4,6-tetra-O-acetyl-1-carbamimidoyl-1-thio-ß-D-glucopyranose monohydrobromide
cas: 40591-65-9
dtxsid: DTXSID00961001
formula: C15H22N2O9S
inchikey: QNVDHERXTIAGPT-SXQUUHMTSA-N
norman_susdat_id: NS00058140
pubchem_cid: 420941
smiles: Br.O=C(OCC1OC(SC(=N)N)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
inchi:
InChI=1/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H


name: C33h31clf3no3
cas: 405911-09-3
chebiid: CHEBI:79995
dtxsid: DTXSID60961002
formula: C33H31ClF3NO3
inchikey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
norman_susdat_id: NS00069683
pubchem_cid: 447905
smiles: O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
inchi:
InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)


name: 5-methyl-2-(isopropyl)cyclohexyl nicotinate
cas: 40594-65-8
dtxsid: DTXSID60961007
formula: C16H23NO2
inchikey: GGOHHUHCISYDOX-UHFFFAOYSA-N
norman_susdat_id: NS00058141
pubchem_cid: 13773421
smiles: O=C(OC1CC(C)CCC1C(C)C)C=2C=NC=CC2
inchi:
InChI=1/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3


name: 2-octyldodecanoic acid
cas: 40596-46-1
dtxsid: DTXSID60885810
formula: C20H40O2
inchikey: KUIYXYIWGVFQPD-UHFFFAOYSA-N
norman_susdat_id: NS00059195
pubchem_cid: 170397
smiles: O=C(O)C(CCCCCCCC)CCCCCCCCCC
inchi:
InChI=1/C20H40O2/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,21,22)


name: Methoprene
cas: 40596-69-8
chebiid: CHEBI:34839
chemspiderid: 4518347
dtxsid: DTXSID8032627
formula: C19H34O3
inchikey: NFGXHKASABOEEW-LDRANXPESA-N
norman_susdat_id: NS00003506
pubchem_cid: 5366546
smiles: COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
inchi:
InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+


name: Triprene
cas: 40596-80-3
chemspiderid: 4944101
dtxsid: DTXSID3042502
formula: C18H32O2S1
inchikey: YGBMMMOLNODPBP-UHFFFAOYSA-N
norman_susdat_id: NS00002489
pubchem_cid: 135038
smiles: CCSC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC
inchi:
InChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3


name: Cyanox CY 1790
cas: 40601-76-1
chemspiderid: 84161
dtxsid: DTXSID8028008
formula: C42H57N3O6
inchikey: XYXJKPCGSGVSBO-UHFFFAOYSA-N
norman_susdat_id: NS00008613
pubchem_cid: 93221
inchi:
InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3

smiles:
Cc1cc(c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(c(O)c2C)C(C)(C)C)c(=O)n(Cc2c(C)cc(c(O)c2C)C(C)(C)C)c1=O)C(C)(C)C


name: 4,4'-Dimethoxytrityl alcohol
cas: 40615-35-8
chemspiderid: 545086
dtxsid: DTXSID90193617
formula: C21H20O3
inchikey: XESTYUYENKNHHR-UHFFFAOYSA-N
norman_susdat_id: NS00030819
pubchem_cid: 627560
smiles: COc1ccc(cc1)C(O)(c1ccccc1)c1ccc(OC)cc1
inchi:
InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3


name: 1,1'-(Chlorophenylmethylene)bis(4-methoxybenzene)
cas: 40615-36-9
chemspiderid: 3350
dtxsid: DTXSID50193618
formula: C21H19Cl1O2
inchikey: JBWYRBLDOOOJEU-UHFFFAOYSA-N
norman_susdat_id: NS00030820
pubchem_cid: 96831
smiles: COc1ccc(cc1)C(Cl)(c1ccccc1)c1ccc(OC)cc1
inchi:
InChI=1S/C21H19ClO2/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15H,1-2H3


name: Thymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-
cas: 40615-39-2
chemspiderid: 142608
dtxsid: DTXSID1074961
formula: C31H32N2O7
inchikey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
norman_susdat_id: NS00030821
pubchem_cid: 162419
smiles: COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1
inchi:
InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1


cas: 40618-31-3
dtxsid: DTXSID4068242
formula: C40H22Cl6N6O4
inchikey: BNOJIFCMRRONPS-UHFFFAOYSA-N
norman_susdat_id: NS00058102
pubchem_cid: 162420
name:
N,N'-(2,5-dichloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxynaphthalene-2-carboxamide]

inchi:
InChI=1/C40H22Cl6N6O4/c41-21-9-11-27(43)33(15-21)49-51-35-23-7-3-1-5-19(23)13-25(37(35)53)39(55)47-31-17-30(46)32(18-29(31)45)48-40(56)26-14-20-6-2-4-8-24(20)36(38(26)54)52-50-34-16-22(42)10-12-28(34)44/h1-18,53-54H,(H,47,55)(H,48,56)

smiles:
O=C(NC1=CC(Cl)=C(C=C1Cl)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=CC=C4Cl)=C2O)C5=CC=6C=CC=CC6C(N=NC7=CC(Cl)=CC=C7Cl)=C5O


name: N'-(5-chlorobenzofuran-2-carbonyl)-2-(trifluoromethyl)benzenesulfonohydrazide
cas: 406191-34-2
formula: C16H10ClF3N2O4S
inchikey: ZLQBZYKAQQWOTK-UHFFFAOYSA-N
norman_susdat_id: NS00071351
pubchem_cid: 6914573
smiles: O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1
inchi:
InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)


name: 17ÃŸ-hydroxy-1a-methyl-5-aandrostan-3-one acetate
cas: 4062-46-8
chemspiderid: 96728
formula: C22H34O3
inchikey: ZWCXCOXAEJHAHA-FVFBOZGUSA-N
norman_susdat_id: NS00007903
pubchem_cid: 107497
smiles: C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]12C
inchi:
InChI=1S/C22H34O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h13,15,17-20H,5-12H2,1-4H3/t13-,15-,17-,18-,19-,20-,21-,22-/m0/s1


name: Sodium methyl 2-sulphooctadecanoate
cas: 4062-78-6
formula: C19H38O5S.Na
inchikey: SYHQWIKCJFYHDC-UHFFFAOYSA-N
norman_susdat_id: NS00083574
smiles: [Na+].CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
inchi:
InChI=1/C19H38O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1


name: 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl ester
cas: 406205-74-1
chebiid: CHEBI:92339
formula: C18H13F6NO4S
inchikey: LWUSZIVDPJPVBW-UHFFFAOYSA-N
norman_susdat_id: NS00097057
smiles: C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F
inchi:
InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2


cas: 406207-51-0
dtxsid: DTXSID70109059
norman_susdat_id: NS00111205
name:
Benzoic acid, 4-(1,1-dimethylethyl)-, ethenyl ester, polymer with ethene, 4-(ethenyloxy)-1-butanol, 1,1,2,3,3,3-hexafluoro-1-propene and 1,1,2,2-tetrafluoroethene


name: Heptadecafluoro-N,N-bis(2-hydroxyethyl)octanesulphonamide
cas: 40630-61-3
chemspiderid: 2284195
dtxsid: DTXSID10193639
formula: C12H10F17N1O4S1
inchikey: SSTHBHCRNGPPAI-UHFFFAOYSA-N
norman_susdat_id: NS00011329
pubchem_cid: 3016206
smiles: C(O)CN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO
inchi:
InChI=1S/C12H10F17NO4S/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2


name: 1,2:3,4-di-O-Isopropylidene-D-galactopyranose
cas: 4064-06-6
chemspiderid: 17207384
formula: C12H20O6
inchikey: POORJMIIHXHXAV-SOYHJAILSA-N
norman_susdat_id: NS00015514
pubchem_cid: 2723629
smiles: CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CO)C
inchi:
InChI=1S/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1


name: 1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
cas: 406476-31-1
chemspiderid: 2058064
dtxsid: DTXSID40380656
formula: C12H13F3N2O2
inchikey: KNDSIDUPVUCATQ-UHFFFAOYSA-N
norman_susdat_id: NS00016661
pubchem_cid: NA
smiles: C1CN(CCC1C(=O)O)C2=NC=C(C=C2)C(F)(F)F
inchi:
InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)


name: Sulisobenzone
cas: 4065-45-6
chebiid: CHEBI:135312
chemspiderid: 18829
dtxsid: DTXSID2042436
formula: C14H12O6S1
inchikey: CXVGEDCSTKKODG-UHFFFAOYSA-N
norman_susdat_id: NS00009581
pubchem_cid: 19988
smiles: COc1cc(O)c(cc1S(O)(=O)=O)C(=O)c1ccccc1
inchi:
InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)


name: 2,2'-Methanediylbis(6-cyclohexyl-4-methylphenol)
cas: 4066-02-8
chemspiderid: 70082
dtxsid: DTXSID6052081
formula: C27H36O2
inchikey: AKNMPWVTPUHKCG-UHFFFAOYSA-N
norman_susdat_id: NS00020645
pubchem_cid: 77681
smiles: Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(c1)C1CCCCC1
inchi:
InChI=1S/C27H36O2/c1-18-13-22(26(28)24(15-18)20-9-5-3-6-10-20)17-23-14-19(2)16-25(27(23)29)21-11-7-4-8-12-21/h13-16,20-21,28-29H,3-12,17H2,1-2H3


name: Sodium 3,6,9,12,15,18,21,24,27-nonaoxanonatriacontyl sulphate
cas: 40661-00-5
dtxsid: DTXSID50961051
formula: C30H62O13S
inchikey: BDXONVZRSVMNOW-UHFFFAOYSA-M
norman_susdat_id: NS00057642
pubchem_cid: NA
smiles: [Na+].O=S(=O)([O-])OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC
inchi:
InChI=1/C30H62O13S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-25-26-41-27-28-42-29-30-43-44(31,32)33;/h2-30H2,1H3,(H,31,32,33);/q;+1/p-1


name: Cloprostenol
cas: 40665-92-7
chemspiderid: 4470590
dtxsid: DTXSID7048372
formula: C22H29Cl1O6
inchikey: VJGGHXVGBSZVMZ-YVKATYTESA-M
norman_susdat_id: NS00014205
pubchem_cid: NA
smiles: [Na+].O[C@@H](COc1cccc(Cl)c1)/C=C/C2[C@H](O)C[C@H](O)[C@@H]2CC=C/CCCC([O-])=O
inchi:
InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19?,20+,21-;/m1./s1


name: Fluprostenol
cas: 40666-16-8
chebiid: CHEBI:92548
formula: C23H29F3O6
inchikey: WWSWYXNVCBLWNZ-LELZANKISA-N
norman_susdat_id: NS00100420
smiles: O[C@@H]2C[C@H](O)[C@H](CC=CCCCC(O)=O)[C@H]2C=C[C@@H](O)COc1cc(ccc1)C(F)(F)F
inchi:
InChI=1/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)


name: Dioleyl adipate
cas: 40677-77-8
formula: C42H78O4
inchikey: QZULIRBSQUIUTA-CLFAGFIQSA-N
norman_susdat_id: NS00056845
pubchem_cid: 20839591
smiles: O=C(OCCCCCCCCC=CCCCCCCCC)CCCCC(=O)OCCCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3


name: 2-(Perfluoro-7-methyloctyl)ethyl iodide
cas: 40678-31-7
dtxsid: DTXSID70379891
formula: C11H4F19I
inchikey: PMGMHQUGBLUBQV-UHFFFAOYSA-N
norman_susdat_id: NS00111224
smiles: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
inchi:
InChI=1S/C11H4F19I/c12-3(13,1-2-31)5(15,16)7(19,20)9(23,24)8(21,22)6(17,18)4(14,10(25,26)27)11(28,29)30/h1-2H2


name: Piprofurol
cas: 40680-87-3
formula: C26H33NO6
inchikey: LIAPJIQUUKLLDZ-UHFFFAOYSA-N
norman_susdat_id: NS00056738
pubchem_cid: 38596
smiles: OC1=CC=C(C=C1)CCC(O)C=2C(OC)=C3C=COC3=C(OC)C2OCCN4CCCCC4
inchi:
InChI=1/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3


name: 3-[4-(diethylamino)-2-hydroxyphenyl]-3-[2-methoxy-4-methyl-5-(phenylamino)phenyl]phthalide
cas: 40690-88-8
dtxsid: DTXSID50961091
formula: C32H32N2O4
inchikey: ZTOJCCDXCBKTSX-UHFFFAOYSA-N
norman_susdat_id: NS00056739
pubchem_cid: 13742367
smiles: O=C1OC(C2=CC=C(C=C2O)N(CC)CC)(C=3C=CC=CC13)C=4C=C(NC=5C=CC=CC5)C(=CC4OC)C
inchi:
InChI=1/C32H32N2O4/c1-5-34(6-2)23-16-17-26(29(35)19-23)32(25-15-11-10-14-24(25)31(36)38-32)27-20-28(21(3)18-30(27)37-4)33-22-12-8-7-9-13-22/h7-20,33,35H,5-6H2,1-4H3


name: Propanenitrile, 3-[[2-(benzoyloxy)ethyl][4-[(4-nitrophenyl)azo]phenyl]amino]-
cas: 40690-89-9
chemspiderid: 21161234
dtxsid: DTXSID4068246
formula: C24H21N5O4
inchikey: SCLYXZFZPIKFAH-UHFFFAOYSA-N
norman_susdat_id: NS00019983
pubchem_cid: 162422
smiles: [O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)c1ccccc1)CCC#N
inchi:
InChI=1S/C24H21N5O4/c25-15-4-16-28(17-18-33-24(30)19-5-2-1-3-6-19)22-11-7-20(8-12-22)26-27-21-9-13-23(14-10-21)29(31)32/h1-3,5-14H,4,16-18H2/b27-26+


name: Sodium 4-[3-(4-chlorophenyl)-4,5-dihydro-5-phenyl-1H-pyrazol-1-yl]benzenesulphonate
cas: 40691-09-6
dtxsid: DTXSID10961092
formula: C21H17ClN2O3S
inchikey: UTJLWJQDJWWHIB-UHFFFAOYSA-M
norman_susdat_id: NS00057643
pubchem_cid: 170409
smiles: [Na+].O=S(=O)([O-])C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2C=4C=CC=CC4
inchi:
InChI=1/C21H17ClN2O3S.Na/c22-17-8-6-15(7-9-17)20-14-21(16-4-2-1-3-5-16)24(23-20)18-10-12-19(13-11-18)28(25,26)27;/h1-13,21H,14H2,(H,25,26,27);/q;+1/p-1


name: Disodium hexadec-1-enedisulphonate
cas: 40694-53-9
formula: C16H32O6S2.2Na
inchikey: ANZGLNKQQKIAAA-UHFFFAOYSA-L
norman_susdat_id: NS00088576
smiles: [Na+].[Na+].CCCCCCCCCCCCCCC=C(S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C16H32O6S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23(17,18)19)24(20,21)22;;/h15H,2-14H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2


name: Sodium octadecyl fumarate
cas: 4070-80-8
formula: C22H40O4.Na
inchikey: STFSJTPVIIDAQX-LTRPLHCISA-M
norman_susdat_id: NS00083279
smiles: [Na+].CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C(=O)[O-]
inchi:
InChI=1/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1


cas: 40703-12-6
formula: C25H28Cl2N3O4S
inchikey: DHVRNVXEOZIDIS-UHFFFAOYSA-N
norman_susdat_id: NS00056322
pubchem_cid: NA
smiles: O=S(=O)([O-])C(C)CCN1C2=CC(Cl)=C(Cl)C=C2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CC)CC
name:
2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulphonatobutyl)-2H-benzimidazol-2-ylidene]prop-1-enyl]-3-ethylbenzoxazolium

inchi:
InChI=1/C25H27Cl2N3O4S/c1-4-28-21-15-18(26)19(27)16-22(21)30(14-13-17(3)35(31,32)33)24(28)11-8-12-25-29(5-2)20-9-6-7-10-23(20)34-25/h6-12,15-17H,4-5,13-14H2,1-3H3


name: Benzoxazole, 2-[4-[2-([1,1'-biphenyl]-4-yl)ethenyl]phenyl]-5,7-dimethyl-
cas: 40704-04-9
chemspiderid: 4945768
dtxsid: DTXSID9068249
formula: C29H23N1O1
inchikey: PQKKXHAZEZTNFG-UHFFFAOYSA-N
norman_susdat_id: NS00030833
pubchem_cid: 170413
smiles: Cc1cc2c(oc(n2)c2ccc(/C=C/c3ccc(cc3)c3ccccc3)cc2)c(C)c1
inchi:
InChI=1S/C29H23NO/c1-20-18-21(2)28-27(19-20)30-29(31-28)26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)24-6-4-3-5-7-24/h3-19H,1-2H3/b9-8+


name: 9-Octadecenamide, 12-hydroxy-N,N-bis(2-hydroxyethyl)-, (9Z,12R)-
cas: 40716-42-5
chemspiderid: 4945769
dtxsid: DTXSID0041565
formula: C22H43N1O4
inchikey: PDVQCPFKYPYROG-XFXZXTDPSA-N
norman_susdat_id: NS00014039
pubchem_cid: NA
smiles: CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)N(CCO)CCO
inchi:
InChI=1S/C22H43NO4/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1


cas: 40716-47-0
formula: C29H12Cl8N6O2
inchikey: XSYQXXVSXOYVET-UHFFFAOYSA-N
norman_susdat_id: NS00056894
pubchem_cid: NA
name:
4,5,6,7-tetrachloro-3-[[3-methyl-4-[[4-[(4,5,6,7-tetrachloro-1-oxo-1H-isoindol-3-yl)amino]phenyl]azo]phenyl]amino]-1H-isoindol-1-one

inchi:
InChI=1/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8H,1H3,(H,38,40,44)(H,39,41,45)

smiles:
O=C1N=C(NC2=CC=C(N=NC3=CC=C(C=C3C)NC4=NC(=O)C=5C(Cl)=C(Cl)C(Cl)=C(Cl)C45)C=C2)C=6C(Cl)=C(Cl)C(Cl)=C(Cl)C16


name: Indolepropanol phosphate
cas: 40716-80-1
chebiid: CHEBI:28162
dtxsid: DTXSID00193709
formula: C11H14NO4P
inchikey: NKEZSFZOUIIZFL-UHFFFAOYSA-N
norman_susdat_id: NS00068534
pubchem_cid: 3713
smiles: O=P(O)(O)OCCCc1c[nH]c2ccccc12
inchi:
InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)


name: Pterosin G
cas: 40717-56-4
chemspiderid: 148440
dtxsid: DTXSID30189514
formula: C14H18O3
inchikey: LGXRGPOUGZXSEB-NSHDSACASA-N
norman_susdat_id: NS00066982
pubchem_cid: 169739
smiles: CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO
inchi:
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1


name: 1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-Octadecafluoro-6,8-diiodotridecane
cas: 40735-21-5
dtxsid: DTXSID90895341
formula: C13H8F18I2
inchikey: CUJYVGKVAYEFKL-UHFFFAOYSA-N
norman_susdat_id: NS00112079
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C13H8F18I2/c14-6(15,8(18,19)10(22,23)12(26,27)28)2-4(32)1-5(33)3-7(16,17)9(20,21)11(24,25)13(29,30)31/h4-5H,1-3H2


name: 1,1,1,2,2,3,3,4,4,11,11,12,12,13,13,14,14,14-Octadecafluoro-6,9-diiodotetradecane
cas: 40735-23-7
dtxsid: DTXSID70895369
formula: C14H10F18I2
inchikey: IAPGYSNDNDIXDV-UHFFFAOYSA-N
norman_susdat_id: NS00111397
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C14H10F18I2/c15-7(16,9(19,20)11(23,24)13(27,28)29)3-5(33)1-2-6(34)4-8(17,18)10(21,22)12(25,26)14(30,31)32/h5-6H,1-4H2


name: 1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-Octadecafluoro-6,10-diiodopentadecane
cas: 40735-25-9
dtxsid: DTXSID00895397
formula: C15H12F18I2
inchikey: LKBRVJJAQWSEDF-UHFFFAOYSA-N
norman_susdat_id: NS00108969
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C15H12F18I2/c16-8(17,10(20,21)12(24,25)14(28,29)30)4-6(34)2-1-3-7(35)5-9(18,19)11(22,23)13(26,27)15(31,32)33/h6-7H,1-5H2


name: 4-Chloro-2-cyclohexyl-2,3-dihydro-1,3-dioxo-1H-isoindole-5-sulphonamide
cas: 40739-56-8
chemspiderid: 2284202
dtxsid: DTXSID80193722
formula: C14H15Cl1N2O4S1
inchikey: MRYBXBVFUWYZEE-UHFFFAOYSA-N
norman_susdat_id: NS00030838
pubchem_cid: 3016216
smiles: NS(=O)(=O)c1c(Cl)c2c(cc1)C(=O)N(C1CCCCC1)C2=O
inchi:
InChI=1S/C14H15ClN2O4S/c15-12-10(22(16,20)21)7-6-9-11(12)14(19)17(13(9)18)8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,16,20,21)


name: Disodium 4-[2-[2-[2-(dodecyloxy)ethoxy]ethoxy]ethyl] 2-sulphonatosuccinate
cas: 40754-59-4
dtxsid: DTXSID70961174
formula: C22H42O10S
inchikey: DCDGWRWCFLIAOL-UHFFFAOYSA-L
norman_susdat_id: NS00056398
pubchem_cid: 174873
smiles: [Na+].[Na+].O=C(OCCOCCOCCOCCCCCCCCCCCC)CC(C(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2


name: Doxefazepam
cas: 40762-15-0
chebiid: CHEBI:82460
chemspiderid: 35431
dtxsid: DTXSID2020551
formula: C17H14ClFN2O3
inchikey: VOJLELRQLPENHL-UHFFFAOYSA-N
norman_susdat_id: NS00068024
pubchem_cid: 38668
smiles: c1ccc(c(c1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)CCO)O)F
inchi:
InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2


name: 1H-Anthra[1,2-d]imidazole-6,11-dione, 2,2'-(2,5-dichloro-1,4-phenylene)bis-
cas: 40783-05-9
chemspiderid: 21161240
dtxsid: DTXSID3068253
formula: C36H16Cl2N4O4
inchikey: MLQFPPIUTFMVLZ-UHFFFAOYSA-N
norman_susdat_id: NS00020301
pubchem_cid: 162427
smiles: Clc1cc(c2nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3[nH]2)c(Cl)cc1c1nc2c3C(=O)c4c(cccc4)C(=O)c3ccc2[nH]1
inchi:
InChI=1S/C36H16Cl2N4O4/c37-23-14-22(36-40-26-12-10-20-28(30(26)42-36)34(46)18-8-4-2-6-16(18)32(20)44)24(38)13-21(23)35-39-25-11-9-19-27(29(25)41-35)33(45)17-7-3-1-5-15(17)31(19)43/h1-14H,(H,39,41)(H,40,42)


cas: 4079-10-1
dtxsid: DTXSID50897366
formula: C27H28N2O9S
inchikey: XLKKIJLSRAOTHH-UHFFFAOYSA-N
norman_susdat_id: NS00047395
pubchem_cid: 77697
smiles: O=C(O)CNC1=CC(=CC(=C1O)C)CC2(OS(=O)(=O)C=3C=CC=CC32)CC=4C=C(NCC(=O)O)C(O)=C(C4)C
name:
N,N'-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methylphen-3,1-ylene)methylene]]bisglycine S,S-dioxide

inchi:
InChI=1/C27H28N2O9S/c1-15-7-17(9-20(25(15)34)28-13-23(30)31)11-27(19-5-3-4-6-22(19)39(36,37)38-27)12-18-8-16(2)26(35)21(10-18)29-14-24(32)33/h3-10,28-29,34-35H,11-14H2,1-2H3,(H,30,31)(H,32,33)


name: 4,7-diphenyl-1,10-phenanthrolinesulphonic acid
cas: 40795-59-3
dtxsid: DTXSID90961212
formula: C24H16N2O3S
inchikey: MTTXOJBNIMHBIN-UHFFFAOYSA-N
norman_susdat_id: NS00056816
pubchem_cid: 3036973
smiles: O=S(=O)(O)C1=NC=2C3=NC=CC(C=4C=CC=CC4)=C3C=CC2C(=C1)C=5C=CC=CC5
inchi:
InChI=1/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29)


name: Sodium 5-fluoro-2-methyl-1-[[4-(methylsulphinyl)phenyl]methylene]-1H-indene-3-acetate
cas: 40796-29-0
formula: C20H17FO3S.Na
inchikey: YMXUJDLCLXHYBO-UHFFFAOYSA-M
norman_susdat_id: NS00088321
smiles: [Na+].CS(=O)c1ccc(cc1)C=C3c2ccc(F)cc2C(\CC([O-])=O)=C3\C
inchi:
InChI=1/C20H17FO3S.Na/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;/h3-10H,11H2,1-2H3,(H,22,23);/q;+1/p-1


name: Tetradodecylammonium iodide
cas: 40797-39-5
formula: C48H100N.I
inchikey: OBMLOTDECOTAGU-UHFFFAOYSA-M
norman_susdat_id: NS00089005
smiles: [I-].CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
inchi:
InChI=1/C48H100N.HI/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;/h5-48H2,1-4H3;1H/q+1;/p-1


name: Mono(2-ethyl-5-carboxypentyl) phthalate
cas: 40809-41-4
chebiid: CHEBI:132611
dtxsid: DTXSID20873152
formula: C16H20O6
inchikey: XFGRNAPKLGXDGF-UHFFFAOYSA-N
norman_susdat_id: NS00077005
smiles: CCC(CCCC(O)=O)COC(=O)C1=C(C=CC=C1)C(O)=O
inchi:
InChI=1/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)


name: 2,2'-[1,6-hexanediylbis(nitrilomethylidyne)]bisphenol
cas: 4081-35-0
dtxsid: DTXSID10884030
formula: C20H24N2O2
inchikey: DXVHKINVBJRBGQ-UHFFFAOYSA-N
norman_susdat_id: NS00048065
pubchem_cid: 260228
smiles: OC=1C=CC=CC1C=NCCCCCCN=CC=2C=CC=CC2O
inchi:
InChI=1/C20H24N2O2/c23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24/h3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2


name: Solanine hydrochloride
cas: 40816-40-8
formula: C45H73NO15.ClH
inchikey: QUYXLQVIGMPDII-BMULLOTASA-N
norman_susdat_id: NS00088331
inchi:
InChI=1/C45H73NO15.ClH/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42;/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3;1H

smiles:
Cl.C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1


name: [1,4-phenylenebis(methylene)]bis[triphenylphosphonium] dibromide
cas: 40817-03-6
formula: C44H38P2.2Br
inchikey: ZZQVVCXWFPGKJD-UHFFFAOYSA-L
norman_susdat_id: NS00088563
smiles: [Br-].[Br-].C(c1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1)[P+](c5ccccc5)(c6ccccc6)c7ccccc7
inchi:
InChI=1/C44H38P2.2BrH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2


name: Methyl nonacosan-1-oate
cas: 4082-55-7
chemspiderid: 18857
dtxsid: DTXSID40193809
formula: C30H60O2
inchikey: WGNBXLBBAVTMCK-UHFFFAOYSA-N
norman_susdat_id: NS00030852
pubchem_cid: 20017
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
inchi:
InChI=1S/C30H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32-2/h3-29H2,1-2H3


name: Trimethyl[2-[(methacryloyl)oxy]ethyl]ammonium toluene-p-sulphonate
cas: 40820-77-7
formula: C9H18NO2.C7H7O3S
inchikey: KCWJQYMVIPERDS-UHFFFAOYSA-M
norman_susdat_id: NS00089006
smiles: CC(=C)C(=O)OCC[N+](C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
inchi:
InChI=1/C9H18NO2.C7H8O3S/c1-8(2)9(11)12-7-6-10(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h1,6-7H2,2-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


name: Suprofen
cas: 40828-46-4
chemspiderid: 5166
dtxsid: DTXSID5045469
formula: C14H12O3S1
inchikey: MDKGKXOCJGEUJW-UHFFFAOYNA-N
norman_susdat_id: NS00030853
pubchem_cid: NA
smiles: CC(C(=O)O)c1ccc(cc1)C(=O)c1cccs1
inchi:
InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/t9-/m0/s1


name: [S(R*,R*)]-2-(benzylideneamino)-1-(4-nitrophenyl)propane-1,3-diol
cas: 40830-68-0
formula: C16H16N2O4
inchikey: AIPCTGYIYJYHIJ-UHFFFAOYSA-N
norman_susdat_id: NS00056914
pubchem_cid: 590492
smiles: O=N(=O)C1=CC=C(C=C1)C(O)C(N=CC=2C=CC=CC2)CO
inchi:
InChI=1/C16H16N2O4/c19-11-15(17-10-12-4-2-1-3-5-12)16(20)13-6-8-14(9-7-13)18(21)22/h1-10,15-16,19-20H,11H2


name: m-(3-Hydrazino-3-oxopropoxy)benzohydrazide
cas: 40835-49-2
chemspiderid: 2284210
dtxsid: DTXSID50193815
formula: C10H14N4O3
inchikey: BQCNQKVFYWCAKM-UHFFFAOYSA-N
norman_susdat_id: NS00030854
pubchem_cid: 3016225
smiles: NNC(=O)CCOc1cccc(c1)C(=O)NN
inchi:
InChI=1S/C10H14N4O3/c11-13-9(15)4-5-17-8-3-1-2-7(6-8)10(16)14-12/h1-3,6H,4-5,11-12H2,(H,13,15)(H,14,16)


name: p-(3-Hydrazino-3-oxopropoxy)benzohydrazide
cas: 40835-52-7
chemspiderid: 2284211
dtxsid: DTXSID10193816
formula: C10H14N4O3
inchikey: JLZMCVVHWMNZOF-UHFFFAOYSA-N
norman_susdat_id: NS00022154
pubchem_cid: 3016226
smiles: NNC(=O)CCOc1ccc(cc1)C(=O)NN
inchi:
InChI=1S/C10H14N4O3/c11-13-9(15)5-6-17-8-3-1-7(2-4-8)10(16)14-12/h1-4H,5-6,11-12H2,(H,13,15)(H,14,16)


name: 1H-Indole, 2,3-dihydro-2-[[(4-methoxyphenyl)azo]methylene]-1,3,3-trimethyl-
cas: 40842-68-0
chemspiderid: 2300989
dtxsid: DTXSID8068258
formula: C19H21N3O1
inchikey: UDYOHMGOZUXHFZ-UHFFFAOYSA-N
norman_susdat_id: NS00030856
pubchem_cid: 170429
smiles: COc1ccc(cc1)N=N/C=C1/N(C)c2c(cccc2)C1(C)C
inchi:
InChI=1S/C19H21N3O/c1-19(2)16-7-5-6-8-17(16)22(3)18(19)13-20-21-14-9-11-15(23-4)12-10-14/h5-13H,1-4H3/b18-13+,21-20+


cas: 40842-88-4
dtxsid: DTXSID80889739
formula: C28H22N4O11S4
inchikey: PEEWJYPSHMSKEY-UHFFFAOYSA-K
norman_susdat_id: NS00057776
pubchem_cid: 162433
name:
Trisodium 6-methyl-2-[4-[[2-oxo-1-[[(4-sulphonato-1-naphthyl)amino]carbonyl]propyl]azo]-3-sulphonatophenyl]benzothiazole-7-sulphonate

inchi:
InChI=1/C28H22N4O11S4.3Na/c1-14-7-9-21-25(26(14)47(41,42)43)44-28(30-21)16-8-10-20(23(13-16)46(38,39)40)31-32-24(15(2)33)27(34)29-19-11-12-22(45(35,36)37)18-6-4-3-5-17(18)19;;;/h3-13,24H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=CC=CC12)S(=O)(=O)[O-])C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C4=NC=5C=CC(=C(C5S4)S(=O)(=O)[O-])C)C(=O)C


name: Diclofop methyl (free acid)
cas: 40843-25-2
chebiid: CHEBI:145404
chemspiderid: 34984017
formula: C15H12Cl2O4
inchikey: OOLBCHYXZDXLDS-VIFPVBQESA-N
norman_susdat_id: NS00002767
pubchem_cid: 13020897
smiles: C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)=O
inchi:
InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m0/s1


cas: 40847-64-1
dtxsid: DTXSID40885818
formula: C23H21N3O8S2
inchikey: KGFQWQPBSFDQQE-UHFFFAOYSA-M
norman_susdat_id: NS00057777
pubchem_cid: 162024
smiles: [Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C(=C4)S(=O)(=O)NCCO)C
name:
Sodium 1-amino-9,10-dihydro-4-[[3-[[(2-hydroxyethyl)amino]sulphonyl]-4-methylphenyl]amino]-9,10-dioxoanthracene-2-sulphonate

inchi:
InChI=1/C23H21N3O8S2.Na/c1-12-6-7-13(10-17(12)35(30,31)25-8-9-27)26-16-11-18(36(32,33)34)21(24)20-19(16)22(28)14-4-2-3-5-15(14)23(20)29;/h2-7,10-11,25-27H,8-9,24H2,1H3,(H,32,33,34);/q;+1/p-1


name: Piperaquine
cas: 4085-31-8
chebiid: CHEBI:91231
chemspiderid: 109031
dtxsid: DTXSID00193825
formula: C29H32Cl2N6
inchikey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
norman_susdat_id: NS00002457
pubchem_cid: 122262
smiles: Clc1ccc2c(ccnc2c1)N1CCN(CCCN2CCN(CC2)c2ccnc3cc(Cl)ccc23)CC1
inchi:
InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2


cas: 4086-05-9
dtxsid: DTXSID10193831
formula: C20H15Cl2NO9S2
inchikey: KIJRNJKWJKPKAT-UHFFFAOYSA-L
norman_susdat_id: NS00048125
pubchem_cid: 16204915
smiles: [Na+].[Na+].O=S(=O)([O-])OC=1C=2C=CC=CC2C(Cl)=CC1C=3NC4=C(OC)C=C(Cl)C(=C4C3OS(=O)(=O)[O-])C
name:
Disodium 5-chloro-2-[4-chloro-1-(sulphonatooxy)-2-naphthyl]-7-methoxy-4-methyl-1H-indol-3-yl sulphate

inchi:
InChI=1/C20H15Cl2NO9S2.2Na/c1-9-13(21)8-15(30-2)18-16(9)20(32-34(27,28)29)17(23-18)12-7-14(22)10-5-3-4-6-11(10)19(12)31-33(24,25)26;;/h3-8,23H,1-2H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2


name: Distearylmethylamine
cas: 4088-22-6
chemspiderid: 70110
dtxsid: DTXSID6027559
formula: C37H77N1
inchikey: VFLWKHBYVIUAMP-UHFFFAOYSA-N
norman_susdat_id: NS00030867
pubchem_cid: 77709
smiles: CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C37H77N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3


name: 3-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]propiononitrile
cas: 40880-51-1
dtxsid: DTXSID60866023
formula: C17H17ClN5O2
inchikey: NPBDWXMKLFBNIW-UHFFFAOYSA-N
norman_susdat_id: NS00057781
pubchem_cid: 162026
smiles: N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=C1)CC
inchi:
InChI=1/C17H16ClN5O2/c1-2-22(11-3-10-19)14-6-4-13(5-7-14)20-21-17-9-8-15(23(24)25)12-16(17)18/h4-9,12H,2-3,11H2,1H3


name: L-Methionyl-L-isoleucine
cas: 40883-17-8
chebiid: CHEBI:74704
chemspiderid: 4954118
dtxsid: DTXSID90193859
formula: C11H22N2O3S1
inchikey: OGGRSJFVXREKOR-CIUDSAMLSA-N
norman_susdat_id: NS00030868
pubchem_cid: NA
smiles: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O
inchi:
InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1


name: Tris(tridecan-1-yl) phosphite
cas: 4089-53-6
dtxsid: DTXSID60961289
formula: C39H81O3P
inchikey: PEXOFOFLXOCMDX-UHFFFAOYSA-N
norman_susdat_id: NS00048088
pubchem_cid: 77711
smiles: O(P(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)CCCCCCCCCCCCC
inchi:
InChI=1/C39H81O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43(41-38-35-32-29-26-23-20-17-14-11-8-5-2)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3


name: WG-III
cas: 4089-61-6
chemspiderid: 141228
dtxsid: DTXSID00880203
formula: C8H3F14N1O6S1
inchikey: YXDMXTCECAQLHS-UHFFFAOYSA-N
norman_susdat_id: NS00019061
pubchem_cid: 160731
smiles: [H][N+]([H])([H])[H].[H]N([H])S(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C([O-])=O)C(F)(F)F
inchi:
InChI=1S/C8H3F14NO6S/c9-2(1(24)25,4(11,12)13)28-6(17,18)3(10,5(14,15)16)29-7(19,20)8(21,22)30(23,26)27/h(H,24,25)(H2,23,26,27)


name: 1,3-phenylenebis[methylenenitrilobis(2-hydroxy-3,1-propanediyl)] bismethacrylate
cas: 40902-58-7
formula: C36H52N2O12
inchikey: MLRBAKNKNOCWJE-UHFFFAOYSA-N
norman_susdat_id: NS00056876
pubchem_cid: 18689304
smiles: O=C(OCC(O)CN(CC1=CC=CC(=C1)CN(CC(O)COC(=O)C(=C)C)CC(O)COC(=O)C(=C)C)CC(O)COC(=O)C(=C)C)C(=C)C
inchi:
InChI=1/C36H52N2O12/c1-23(2)33(43)47-19-29(39)15-37(16-30(40)20-48-34(44)24(3)4)13-27-10-9-11-28(12-27)14-38(17-31(41)21-49-35(45)25(5)6)18-32(42)22-50-36(46)26(7)8/h9-12,29-32,39-42H,1,3,5,7,13-22H2,2,4,6,8H3


cas: 40905-85-9
dtxsid: DTXSID00880440
norman_susdat_id: NS00108854
name:
Copolymer of chlorotrifluoroethylene/ethylene/tetrafluoroethylene (a number-average molecular weight is not less than 1,000 and the polymer is insoluble in water, lipid soluble solvent, usual solvent, acid and alkali)


name: Otamixaban
cas: 409081-12-5
dtxsid: DTXSID40172917
formula: C25H26N4O4
inchikey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
norman_susdat_id: NS00068772
pubchem_cid: 5496659
smiles: COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
inchi:
InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1


name: 16-a-chloro-3-methoxyoestra-1,3,5(10)-trien-17-one
cas: 4091-75-2
dtxsid: DTXSID50878418
formula: C19H23ClO2
inchikey: UQIPVSBPFZSWGD-ILYVXUQDSA-N
norman_susdat_id: NS00048094
pubchem_cid: 107501
smiles: O=C1C(Cl)CC2C3CCC4=CC(OC)=CC=C4C3CCC12C
inchi:
InChI=1/C19H23ClO2/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-17H,3,5,7-8,10H2,1-2H3


name: Disodium 4-allyl 2-sulphonatosuccinate
cas: 4092-04-0
dtxsid: DTXSID80961302
formula: C7H10O7S
inchikey: LLLFMBFVDFXLKC-UHFFFAOYSA-L
norman_susdat_id: NS00048126
pubchem_cid: 11970288
smiles: [Na+].[Na+].O=C([O-])C(CC(=O)OCC=C)S(=O)(=O)[O-]
inchi:
InChI=1/C7H10O7S.2Na/c1-2-3-14-6(8)4-5(7(9)10)15(11,12)13;;/h2,5H,1,3-4H2,(H,9,10)(H,11,12,13);;/q;2*+1/p-2


name: Bromopride
cas: 4093-35-0
chebiid: CHEBI:95304
chemspiderid: 2352
dtxsid: DTXSID0045383
formula: C14H22Br1N3O2
inchikey: GIYAQDDTCWHPPL-UHFFFAOYSA-N
norman_susdat_id: NS00004671
pubchem_cid: 2446
smiles: CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
inchi:
InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)


name: 4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide dihydrochloride
cas: 4093-36-1
formula: C14H22BrN3O2.2ClH
inchikey: SKHOWCACHDSDPF-UHFFFAOYSA-N
norman_susdat_id: NS00083025
smiles: Cl.Cl.CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
inchi:
InChI=1/C14H22BrN3O2.2ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H


name: p-[(4-amino-5-methoxy-o-tolyl)azo]benzenesulphonic acid
cas: 40947-69-1
formula: C14H15N3O4S
inchikey: RFHAPRIQUZZKDJ-UHFFFAOYSA-N
norman_susdat_id: NS00088592
smiles: Nc1cc(C)c(cc1OC)N=Nc2ccc(cc2)S(O)(=O)=O
inchi:
InChI=1/C14H15N3O4S/c1-9-7-12(15)14(21-2)8-13(9)17-16-10-3-5-11(6-4-10)22(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)


name: (3-amino-4-methoxybenzyl)bis[3-(formylamino)propyl]methylammonium chloride
cas: 40948-32-1
dtxsid: DTXSID50885824
formula: C17H29N4O3
inchikey: JEYDIXVYLDTKKR-UHFFFAOYSA-N
norman_susdat_id: NS00057843
pubchem_cid: 170438
smiles: [Cl-].O=CNCCC[N+](C)(CC1=CC=C(OC)C(N)=C1)CCCNC=O
inchi:
InChI=1/C17H28N4O3.ClH/c1-21(9-3-7-19-13-22,10-4-8-20-14-23)12-15-5-6-17(24-2)16(18)11-15;/h5-6,11,13-14H,3-4,7-10,12,18H2,1-2H3,(H-,19,20,22,23);1H


cas: 40948-95-6
dtxsid: DTXSID70885826
formula: C33H41N6O4
inchikey: ZYSPBVNAHXGHFC-UHFFFAOYSA-N
norman_susdat_id: NS00056926
pubchem_cid: NA
smiles: [Cl-].O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)C[N+](C)(CCCN)CCCN)=C2O
name:
Bis(3-aminopropyl)[3-[[2-hydroxy-3-[[(2-methoxyphenyl)amino]carbonyl]-1-naphthyl]azo]-4-methoxybenzyl]methylammonium chloride

inchi:
InChI=1/C33H40N6O4.ClH/c1-39(18-8-16-34,19-9-17-35)22-23-14-15-30(43-3)28(20-23)37-38-31-25-11-5-4-10-24(25)21-26(32(31)40)33(41)36-27-12-6-7-13-29(27)42-2;/h4-7,10-15,20-21H,8-9,16-19,22,34-35H2,1-3H3,(H-,36,37,40,41);1H


name: 5-amino-9,10-dihydro-9,10-dioxoanthracenesulphonic acid
cas: 4095-82-3
dtxsid: DTXSID60193947
formula: C14H9NO5S
inchikey: BEQOZTJJZZOVBR-UHFFFAOYSA-N
norman_susdat_id: NS00047397
pubchem_cid: 77724
smiles: O=C1C2=CC=CC(=C2C(=O)C=3C=CC=C(N)C13)S(=O)(=O)O
inchi:
InChI=1/C14H9NO5S/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(21(18,19)20)12(8)14(7)17/h1-6H,15H2,(H,18,19,20)


name: 1,4-Diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
cas: 4095-85-6
chemspiderid: 70125
dtxsid: DTXSID20193948
formula: C14H10N2O5S1
inchikey: DZXNARMBWJFBGD-UHFFFAOYSA-N
norman_susdat_id: NS00030886
pubchem_cid: 77725
smiles: Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)S(=O)(=O)O
inchi:
InChI=1S/C14H10N2O5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,15-16H2,(H,19,20,21)


name: (5ß)-3ß-[(6-deoxy-ß-D-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
cas: 40950-57-0
formula: C29H44O8
inchikey: WQMLFJWIKARBFW-QYLLKCSRSA-N
norman_susdat_id: NS00088388
inchi:
InChI=1/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3

smiles:
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@@H](O)[C@@H]1O


name: Sodium 1-amino-4-[(4-aminophenyl)amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
cas: 40951-76-6
formula: C20H15N3O5S.Na
inchikey: BRJFZCXWKYXAOE-UHFFFAOYSA-M
norman_susdat_id: NS00088342
smiles: [Na+].Nc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])cc1
inchi:
InChI=1/C20H15N3O5S.Na/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25;/h1-9,23H,21-22H2,(H,26,27,28);/q;+1/p-1


name: 2',3'-Dideoxyadenosine
cas: 4097-22-7
chebiid: CHEBI:91207
chemspiderid: 18879
dtxsid: DTXSID2023771
formula: C10H13N5O2
inchikey: WVXRAFOPTSTNLL-NKWVEPMBSA-N
norman_susdat_id: NS00030891
pubchem_cid: 20039
smiles: Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
inchi:
InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1


name: 2,6-Dinitro-4-nonylphenol
cas: 4097-34-1
chemspiderid: 70129
dtxsid: DTXSID90193970
formula: C15H22N2O5
inchikey: JWXOAOUZIHUGMP-UHFFFAOYSA-N
norman_susdat_id: NS00030892
pubchem_cid: 77729
smiles: CCCCCCCCCc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)15(18)14(11-12)17(21)22/h10-11,18H,2-9H2,1H3


name: 2,6-Anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
cas: 4098-06-0
chemspiderid: 92946
dtxsid: DTXSID50193976
formula: C12H16O7
inchikey: LLPWGHLVUPBSLP-IJLUTSLNSA-N
norman_susdat_id: NS00030895
pubchem_cid: 640125
smiles: CC(=O)OCC1OC=CC(OC(=O)C)C1OC(=O)C
inchi:
InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m1/s1


name: Mitragynine
cas: 4098-40-2
chebiid: CHEBI:6956
chemspiderid: 2298865
formula: C23H30N2O4
inchikey: LELBFTMXCIIKKX-QVRQZEMUSA-N
norman_susdat_id: NS00015468
pubchem_cid: 3034396
smiles: CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC
inchi:
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1


name: 5'-deoxy-5'-iodoadenosine
cas: 4099-81-4
dtxsid: DTXSID10961370
formula: C10H12IN5O3
inchikey: FUWWLIOFNXNKQR-KQYNXXCUSA-N
norman_susdat_id: NS00048198
pubchem_cid: 107502
smiles: ICC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
inchi:
InChI=1/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)


name: Potassium 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenylacetate
cas: 40993-15-5
formula: C14H9I3O4.K
inchikey: LMSASRWXHHYSTN-UHFFFAOYSA-M
norman_susdat_id: NS00088155
smiles: [K+].Oc1ccc(Oc2c(I)cc(CC(=O)[O-])cc2I)cc1I
inchi:
InChI=1/C14H9I3O4.K/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20;/h1-4,6,18H,5H2,(H,19,20);/q;+1/p-1


name: 17ß-hydroxy-2-(hydroxymethylene)androst-4-ene-3-one
cas: 40996-87-0
formula: C20H28O3
inchikey: WBQHPGBBOIFJLF-GJCUDGATSA-N
norman_susdat_id: NS00057334
pubchem_cid: 71437614
smiles: O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1=CO
inchi:
InChI=1/C20H28O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h9,11,14-16,18,21,23H,3-8,10H2,1-2H3


cas: 41011-48-7
dtxsid: DTXSID6068270
formula: C27H18N2O10S2
inchikey: ZVQOYLSDWMLQIW-UHFFFAOYSA-L
norman_susdat_id: NS00056452
pubchem_cid: 170452
name:
Disodium 3-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulphonato-1-anthryl)amino]phenoxy]sulphonyl]benzoate

inchi:
InChI=1/C27H18N2O10S2.2Na/c28-24-21(40(34,35)36)13-20(22-23(24)26(31)19-7-2-1-6-18(19)25(22)30)29-15-8-10-16(11-9-15)39-41(37,38)17-5-3-4-14(12-17)27(32)33;;/h1-13,29H,28H2,(H,32,33)(H,34,35,36);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C([O-])C1=CC=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)NC=3C=C(C(N)=C4C(=O)C=5C=CC=CC5C(=O)C34)S(=O)(=O)[O-]


name: 7-aminonaphthalene-1,3,6-trisulphonic acid, sodium salt
cas: 41016-61-9
formula: C10H9NO9S3.xNa
inchikey: JNVDPZMCBPFWKR-UHFFFAOYSA-K
norman_susdat_id: NS00088810
smiles: Nc1cc2c(cc(cc2cc1S(=O)(=O)O[Na])S(=O)(=O)O[Na])S(=O)(=O)O[Na]
inchi:
InChI=1/C10H9NO9S3.3Na/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;;/q;3*+1/p-3/rC10H6NNa3O9S3/c11-8-4-7-5(2-10(8)26(19,20)23-14)1-6(24(15,16)21-12)3-9(7)25(17,18)22-13/h1-4H,11H2


cas: 41025-67-6
dtxsid: DTXSID90885828
formula: C19H19N6
inchikey: CNKXSGBFDSBULR-UHFFFAOYSA-M
norman_susdat_id: NS00056018
pubchem_cid: NA
smiles: [Cl-].N(N=C1N(N=CN1C)C)=C2C=3C=CC=CC3[N+](=C2C=4C=CC=CC4)C
name:
3-[(2,4-dihydro-2,4-dimethyl-3H-1,2,4-triazol-3-ylidene)hydrazono]-1-methyl-2-phenyl-3H-indolium chloride

inchi:
InChI=1/C19H19N6.ClH/c1-23-13-20-25(3)19(23)22-21-17-15-11-7-8-12-16(15)24(2)18(17)14-9-5-4-6-10-14;/h4-13H,1-3H3;1H/q+1;/p-1


name: Butanamide, N,N'-(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis[3-oxo-
cas: 4104-12-5
chemspiderid: 70141
dtxsid: DTXSID9063299
formula: C22H24N2O6
inchikey: QCGJBSHPJVTZSR-UHFFFAOYSA-N
norman_susdat_id: NS00030901
pubchem_cid: 77741
smiles: COc1c(NC(=O)CC(=O)C)ccc(c1)c1cc(OC)c(NC(=O)CC(=O)C)cc1
inchi:
InChI=1S/C22H24N2O6/c1-13(25)9-21(27)23-17-7-5-15(11-19(17)29-3)16-6-8-18(20(12-16)30-4)24-22(28)10-14(2)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,27)(H,24,28)


name: Phosacetim
cas: 4104-14-7
chebiid: CHEBI:82260
chemspiderid: 7844636
dtxsid: DTXSID5040330
formula: C14H13Cl2N2O2P1S1
inchikey: XIBXUAZIZXDFTG-UHFFFAOYSA-N
norman_susdat_id: NS00022155
pubchem_cid: NA
smiles: CC(=NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)N
inchi:
InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)


name: 9,10-Anthracenedione, 4,8-diamino-2-[4-(benzoyloxy)phenyl]-1,5-dihydroxy-
cas: 4104-49-8
chemspiderid: 70144
dtxsid: DTXSID6063301
formula: C27H18N2O6
inchikey: UTKGUAAJNFVYMR-UHFFFAOYSA-N
norman_susdat_id: NS00030903
pubchem_cid: 77744
smiles: Nc1ccc(O)c2c1C(=O)c1c(c(N)cc(c1O)c1ccc(OC(=O)c3ccccc3)cc1)C2=O
inchi:
InChI=1S/C27H18N2O6/c28-17-10-11-19(30)22-20(17)26(33)23-21(25(22)32)18(29)12-16(24(23)31)13-6-8-15(9-7-13)35-27(34)14-4-2-1-3-5-14/h1-12,30-31H,28-29H2


name: 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-
cas: 41044-12-6
chemspiderid: 90669
dtxsid: DTXSID6068272
formula: C21H21N3O2
inchikey: KZFUMWVJJNDGAU-UHFFFAOYSA-N
norman_susdat_id: NS00030902
pubchem_cid: 100335
smiles: CCN(CC)c1cc2c(cc1)cc(c1nc3c(cccc3)n1C)c(=O)o2
inchi:
InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3


name: Uridine 2',3',5'-triacetate
cas: 4105-38-8
chebiid: CHEBI:90914
dtxsid: DTXSID40961409
formula: C15H18N2O9
inchikey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
norman_susdat_id: NS00047457
pubchem_cid: 20058
smiles: O=C(OCC1OC(N2C=CC(=O)NC2=O)C(OC(=O)C)C1OC(=O)C)C
inchi:
InChI=1/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)


name: Palovarotene
cas: 410528-02-8
formula: C27H30N2O2
inchikey: YTFHCXIPDIHOIA-DHZHZOJOSA-N
norman_susdat_id: NS00072274
pubchem_cid: 10295295
smiles: CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
inchi:
InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+


name: 1,3-Dihydro-4-(4-(phenylthio)phenyl)-2H-1,5-benzodiazepine-2-thione
cas: 41054-49-3
chemspiderid: 2274320
dtxsid: DTXSID50194024
formula: C21H16N2S2
inchikey: NOKVZZHHQACBIN-UHFFFAOYSA-N
norman_susdat_id: NS00030910
pubchem_cid: 3003926
smiles: S=C1CC(=Nc2ccccc2N1)c1ccc(Sc2ccccc2)cc1
inchi:
InChI=1S/C21H16N2S2/c24-21-14-20(22-18-8-4-5-9-19(18)23-21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)


name: 2-[(o-nitrophenyl)azo]acetoacetanilide
cas: 4106-67-6
dtxsid: DTXSID90884033
formula: C16H15N4O4
inchikey: FCUWHABSNJYYDW-UHFFFAOYSA-N
norman_susdat_id: NS00048152
pubchem_cid: 77748
smiles: O=C(NC=1C=CC=CC1)C(N=NC=2C=CC=CC2[N+](=O)[O-])C(=O)C
inchi:
InChI=1/C16H14N4O4/c1-11(21)15(16(22)17-12-7-3-2-4-8-12)19-18-13-9-5-6-10-14(13)20(23)24/h2-10,15H,1H3,(H,17,22)


name: 2-[(4-chloro-2-nitrophenyl)azo]-3-oxo-N-phenylbutyramide
cas: 4106-76-7
dtxsid: DTXSID70863321
formula: C16H14ClN4O4
inchikey: KBNQUAQMTGZQGJ-UHFFFAOYSA-N
norman_susdat_id: NS00047458
pubchem_cid: 107225
smiles: O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)C
inchi:
InChI=1/C16H13ClN4O4/c1-10(22)15(16(23)18-12-5-3-2-4-6-12)20-19-13-8-7-11(17)9-14(13)21(24)25/h2-9,15H,1H3,(H,18,23)


name: Neobavaisoflavone
cas: 41060-15-5
chebiid: CHEBI:66614
dtxsid: DTXSID30415769
formula: C20H18O4
inchikey: OBGPEBYHGIUFBN-UHFFFAOYSA-N
norman_susdat_id: NS00097253
smiles: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
inchi:
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3


name: 1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)vinyl]-3H-indolium sulphate (2:1)
cas: 41062-71-9
formula: C22H23N2.1/2O4S
inchikey: OAMVDYSGCJMUQA-UHFFFAOYSA-N
norman_susdat_id: NS00088434
inchi:
InChI=1/2C22H22N2.H2O4S/c2*1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h2*5-14H,1-4H3;(H2,1,2,3,4)

smiles:
Cc1[nH]c2ccccc2c1\C=C\C3=[N+](C)c4ccccc4C3(C)C.Cc5[nH]c6ccccc6c5\C=C\C7=[N+](C)c8ccccc8C7(C)C.[O-]S(=O)(=O)[O-]


name: 2-[2-[(4-methoxyphenyl)amino]vinyl]-1,3,3-trimethyl-3H-indolium sulphate (2:1)
cas: 41062-73-1
formula: C20H23N2O.1/2O4S
inchikey: HPFBDKLLUYVSIH-UHFFFAOYSA-N
norman_susdat_id: NS00088180
inchi:
InChI=1/2C20H22N2O.H2O4S/c2*1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15;1-5(2,3)4/h2*5-14H,1-4H3;(H2,1,2,3,4)

smiles:
COc1ccc(N\C=C\C2=[N+](C)c3ccccc3C2(C)C)cc1.COc4ccc(N\C=C\C5=[N+](C)c6ccccc6C5(C)C)cc4.[O-]S(=O)(=O)[O-]


name: 1-(tricyclohexylstannyl)-1H-1,2,4-triazole
cas: 41083-11-8
chebiid: CHEBI:2959
dtxsid: DTXSID2058091
formula: C20H35N3Sn
inchikey: ONHBDDJJTDTLIR-UHFFFAOYSA-N
norman_susdat_id: NS00057394
pubchem_cid: NA
smiles: N=1C=NN(C1)[Sn](C2CCCCC2)(C3CCCCC3)C4CCCCC4
inchi:
InChI=1/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1/rC20H35N3Sn/c1-4-10-18(11-5-1)24(23-17-21-16-22-23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h16-20H,1-15H2


name: 4,5,6,7-tetrahydro-N,2-dimethyl-2H-indazol-3-amine maleate
cas: 41083-40-3
formula: C9H15N3.xC4H4O4
inchikey: WBQNUTJPYOXRCC-BTJKTKAUSA-N
norman_susdat_id: NS00088848
smiles: CNc1c2CCCCc2nn1C.OC(=O)\C=C/C(=O)O
inchi:
InChI=1/C9H15N3.C4H4O4/c1-10-9-7-5-3-4-6-8(7)11-12(9)2;5-3(6)1-2-4(7)8/h10H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)


name: Triethylammonium hexachlorostannate(2-)
cas: 41086-64-0
formula: C6H15N.1/2Cl6Sn.H
inchikey: HMGSSKMLGXGZQG-UHFFFAOYSA-J
norman_susdat_id: NS00088435
smiles: CC[NH+](CC)CC.CC[NH+](CC)CC.Cl[Sn-2](Cl)(Cl)(Cl)(Cl)Cl
inchi:
InChI=1/2C6H15N.6ClH.Sn/c2*1-4-7(5-2)6-3;;;;;;;/h2*4-6H2,1-3H3;6*1H;/q;;;;;;;;+4/p-4/r2C6H15N.Cl6Sn/c2*1-4-7(5-2)6-3;1-7(2,3,4,5)6/h2*4-6H2,1-3H3;/q;;-2/p+2


name: 21-[(2,3,4,6-tetra-O-acetyl-a-D-glucopyranosyl)oxy]pregn-4-ene-3,20-dione
cas: 41092-37-9
dtxsid: DTXSID90961434
formula: C35H48O12
inchikey: PUCKSOHSQOODDS-QQHFTRTASA-N
norman_susdat_id: NS00057395
pubchem_cid: 6451682
smiles: O=C(OCC1OC(OCC(=O)C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
inchi:
InChI=1/C35H48O12/c1-18(36)42-17-29-30(44-19(2)37)31(45-20(3)38)32(46-21(4)39)33(47-29)43-16-28(41)27-10-9-25-24-8-7-22-15-23(40)11-13-34(22,5)26(24)12-14-35(25,27)6/h15,24-27,29-33H,7-14,16-17H2,1-6H3


cas: 41093-60-1
chebiid: CHEBI:145030
formula: C32H50O13
inchikey: OMHUCGDTACNQEX-OSHKXICASA-N
norman_susdat_id: NS00072986
pubchem_cid: 16401639
name:
13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹?.0?,?]hexadecane-5-carboxylic acid

inchi:
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

smiles:
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3


name: Tracazolate
cas: 41094-88-6
chebiid: CHEBI:92596
chemspiderid: 5321
dtxsid: DTXSID3046956
formula: C16H24N4O2
inchikey: PCTRYMLLRKWXGF-UHFFFAOYSA-N
norman_susdat_id: NS00030921
pubchem_cid: 5522
smiles: CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
inchi:
InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)


name: Hydroprene
cas: 41096-46-2
chebiid: CHEBI:39234
chemspiderid: 4522732
dtxsid: DTXSID9042049
formula: C17H30O2
inchikey: FYQGBXGJFWXIPP-UEVLXMDPSA-N
norman_susdat_id: NS00009058
pubchem_cid: 5372477
smiles: CCOC(=O)C=C(/C)C=CCC(C)CCCC(C)C
inchi:
InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+


cas: 41098-56-0
inchikey: KMPSLWWDIJFERN-UHFFFAOYSA-H
norman_susdat_id: NS00078313
name:
hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(ccc5S([O-])(=O)=O)S([O-])(=O)=O)nc(n4)N(CC)CC)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)nc(Nc2cc(ccc2S([O-])(=O)=O)S([O-])(=O)=O)n1


cas: 41098-60-6
formula: C47H36N10O17S4
inchikey: QMAMFYDHMNXTEW-UHFFFAOYSA-J
norman_susdat_id: NS00056604
pubchem_cid: NA
name:
Tetrasodium 5,5'-[carbonylbis[imino-4,1-phenylenecarbonylimino(2-sulphonato-4,1-phenylene)azo]]bis[6-amino-4-hydroxynaphthalene-2-sulphonate]

inchi:
InChI=1/C47H36N10O17S4.4Na/c48-33-13-5-25-17-31(75(63,64)65)21-37(58)41(25)43(33)56-54-35-15-11-29(19-39(35)77(69,70)71)50-45(60)23-1-7-27(8-2-23)52-47(62)53-28-9-3-24(4-10-28)46(61)51-30-12-16-36(40(20-30)78(72,73)74)55-57-44-34(49)14-6-26-18-32(76(66,67)68)22-38(59)42(26)44;;;;/h1-22,58-59H,48-49H2,(H,50,60)(H,51,61)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])NC5=CC=C(C=C5)C(=O)NC6=CC=C(N=NC7=C(N)C=CC8=CC(=CC(O)=C87)S(=O)(=O)[O-])C(=C6)S(=O)(=O)[O-]


name: Anthracene, 1-chloro-9,10-bis(phenylethynyl)-
cas: 41105-35-5
chemspiderid: 1108
dtxsid: DTXSID1068279
formula: C30H17Cl1
inchikey: IMMCAKJISYGPDQ-UHFFFAOYSA-N
norman_susdat_id: NS00030923
pubchem_cid: 170465
smiles: Clc1c2c(ccc1)c(C#Cc1ccccc1)c1ccccc1c2C#Cc1ccccc1
inchi:
InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H


name: N,N'-hexane-1,6-diyldistearamide
cas: 4112-25-8
dtxsid: DTXSID60961446
formula: C42H84N2O2
inchikey: SLZWSYPJQQIDJB-UHFFFAOYSA-N
norman_susdat_id: NS00048864
pubchem_cid: 77755
smiles: O=C(NCCCCCCNC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(45)43-39-35-31-32-36-40-44-42(46)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,43,45)(H,44,46)


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl methacrylate
cas: 41123-44-8
chemspiderid: 2056739
dtxsid: DTXSID00880420
formula: C15H8F20O2
inchikey: KDUYSMPJTYKVBA-UHFFFAOYSA-N
norman_susdat_id: NS00019062
pubchem_cid: 3084815
smiles: CC(=C)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
inchi:
InChI=1S/C15H8F20O2/c1-4(2)5(36)37-6(17)8(20,21)10(24,25)12(28,29)14(32,33)15(34,35)13(30,31)11(26,27)9(22,23)7(18,19)3-16/h6H,1,3H2,2H3


name: Dihexadecyl ether
cas: 4113-12-6
dtxsid: DTXSID30194067
formula: C32H66O
inchikey: FDCJDKXCCYFOCV-UHFFFAOYSA-N
norman_susdat_id: NS00048153
pubchem_cid: 77757
smiles: O(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
inchi:
InChI=1/C32H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3


name: Bis(3,5,5-trimethylhexyl) peroxydicarbonate
cas: 4113-15-9
dtxsid: DTXSID40961449
formula: C20H38O6
inchikey: YFQXNKZAUQAFBO-UHFFFAOYSA-N
norman_susdat_id: NS00048154
pubchem_cid: 107226
smiles: O=C(OOCCC(C)CC(C)(C)C)OC(=O)OCCC(C)CC(C)(C)C
inchi:
InChI=1/C20H38O6/c1-15(13-19(3,4)5)9-11-23-17(21)25-18(22)26-24-12-10-16(2)14-20(6,7)8/h15-16H,9-14H2,1-8H3


name: N,N'-di-o-tolylguanidine monohydrochloride
cas: 41130-39-6
formula: C15H17N3.ClH
inchikey: NGAVOMFJBBCAMN-UHFFFAOYSA-N
norman_susdat_id: NS00088850
smiles: Cl.Cc1ccccc1NC(=N)Nc2ccccc2C
inchi:
InChI=1/C15H17N3.ClH/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h3-10H,1-2H3,(H3,16,17,18);1H


name: N,N'-(2-Chloro-5-methyl-1,4-phenylene)bis(3-oxobutyramide)
cas: 41131-65-1
chemspiderid: 4954143
dtxsid: DTXSID50194069
formula: C15H17Cl1N2O4
inchikey: BXICAEQXJKTNSD-UHFFFAOYSA-N
norman_susdat_id: NS00006141
pubchem_cid: 6451685
smiles: CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(C)=O)cc1C
inchi:
InChI=1S/C15H17ClN2O4/c1-8-4-13(18-15(22)6-10(3)20)11(16)7-12(8)17-14(21)5-9(2)19/h4,7H,5-6H2,1-3H3,(H,17,21)(H,18,22)


name: 4-benzoyl-3-hydroxyphenyl 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonate
cas: 41137-52-4
dtxsid: DTXSID70961457
formula: C23H15N2O6S
inchikey: HGJZGZZHXVULMI-UHFFFAOYSA-N
norman_susdat_id: NS00056092
pubchem_cid: NA
smiles: [N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=C(C(=O)C=4C=CC=CC4)C(O)=C3)C1=O
inchi:
InChI=1/C23H14N2O6S/c24-25-19-12-11-16-17(23(19)28)7-4-8-21(16)32(29,30)31-15-9-10-18(20(26)13-15)22(27)14-5-2-1-3-6-14/h1-13,26H


name: [(methoxycarbonyl)amino][(4-methylphenyl)sulphonyl]acetic acid
cas: 41141-95-1
dtxsid: DTXSID20884682
formula: C11H13NO6S
inchikey: AFHMCCYRILDPQC-UHFFFAOYSA-N
norman_susdat_id: NS00056093
pubchem_cid: 170473
smiles: O=C(OC)NC(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)C
inchi:
InChI=1/C11H13NO6S/c1-7-3-5-8(6-4-7)19(16,17)9(10(13)14)12-11(15)18-2/h3-6,9H,1-2H3,(H,12,15)(H,13,14)


name: Propanamide, 3,3',3''-phosphinylidynetris-
cas: 4116-00-1
chemspiderid: 70159
dtxsid: DTXSID5063310
formula: C9H18N3O4P1
inchikey: RTPJQJWHYUSMRD-UHFFFAOYSA-N
norman_susdat_id: NS00030931
pubchem_cid: 77761
smiles: NC(=O)CCP(=O)(CCC(=O)N)CCC(=O)N
inchi:
InChI=1S/C9H18N3O4P/c10-7(13)1-4-17(16,5-2-8(11)14)6-3-9(12)15/h1-6H2,(H2,10,13)(H2,11,14)(H2,12,15)


name: Panaxynol
cas: 4117-12-8
chebiid: CHEBI:66722
dtxsid: DTXSID50415266
formula: C17H24O
inchikey: UGJAEDFOKNAMQD-QXPKXGMISA-N
norman_susdat_id: NS00075460
smiles: CCCCCCCC=C/CC#CC#C[C@H](O)C=C
inchi:
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1


name: 2,2-dimethyl-1,3,2-oxathiastannolan-5-one
cas: 4117-92-4
dtxsid: DTXSID9073337
formula: C4H8O2SSn
inchikey: XIDZPWZINDODBR-UHFFFAOYSA-L
norman_susdat_id: NS00048275
pubchem_cid: 16683951
smiles: O=C1O[Sn](SC1)(C)C
inchi:
InChI=1/C2H4O2S.2CH3.Sn/c3-2(4)1-5;;;/h5H,1H2,(H,3,4);2*1H3;/q;;;+2/p-2/rC4H8O2SSn/c1-8(2)6-4(5)3-7-8/h3H2,1-2H3


name: Pigment Yellow 147
cas: 4118-16-5
chemspiderid: 70164
dtxsid: DTXSID6052083
formula: C37H21N5O4
inchikey: MVIFQPPFCHUSIH-UHFFFAOYSA-N
norman_susdat_id: NS00005252
pubchem_cid: 77767
smiles: O=C1c2ccccc2C(=O)c2c(Nc3nc(Nc4cccc5C(=O)c6ccccc6C(=O)c45)nc(n3)-c3ccccc3)cccc12
inchi:
InChI=1S/C37H21N5O4/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-36-40-35(20-10-2-1-3-11-20)41-37(42-36)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)


cas: 41203-81-0
chemspiderid: 85292
dtxsid: DTXSID8029363
formula: C9H20O6P2
inchi: InChI=1S/C9H20O6P2/c1-5-9(6-13-16(3,10)12-2)7-14-17(4,11)15-8-9/h5-8H2,1-4H3/t9-,16-,17+/m0/s1
inchikey: CFIFBLCPLCPITL-UHFFFAOYNA-N
norman_susdat_id: NS00019984
pubchem_cid: NA
smiles: CCC1(COP(=O)(C)OC)COP(=O)(C)OC1
name:
Phosphonic acid, methyl-, (5-ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphorinan-5-yl)methyl methyl ester


cas: 41204-67-5
dtxsid: DTXSID50889625
formula: C37H30N8O11S2
inchikey: ISUZGUQFONGTFH-UHFFFAOYSA-L
norman_susdat_id: NS00056166
pubchem_cid: NA
name:
Disodium 7,7'-(carbonyldiimino)bis[3-[[4-(acetylamino)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate]

inchi:
InChI=1/C37H30N8O11S2.2Na/c1-19(46)38-23-3-7-25(8-4-23)42-44-33-31(57(51,52)53)17-21-15-27(11-13-29(21)35(33)48)40-37(50)41-28-12-14-30-22(16-28)18-32(58(54,55)56)34(36(30)49)45-43-26-9-5-24(6-10-26)39-20(2)47;;/h3-18,48-49H,1-2H3,(H,38,46)(H,39,47)(H2,40,41,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3)NC(=O)C)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6)NC(=O)C)C5O)S(=O)(=O)[O-]


name: Adipic acid, benzyl butyl ester
cas: 4121-13-5
chemspiderid: 18913
dtxsid: DTXSID00194130
formula: C17H24O4
inchikey: VRFMFQHSDWKYDM-UHFFFAOYSA-N
norman_susdat_id: NS00030936
pubchem_cid: 20074
smiles: CCCCOC(=O)CCCCC(=O)OCc1ccccc1
inchi:
InChI=1S/C17H24O4/c1-2-3-13-20-16(18)11-7-8-12-17(19)21-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3


name: Dicyclohexyl sebacate
cas: 4121-15-7
chemspiderid: 70166
dtxsid: DTXSID60194131
formula: C22H38O4
inchikey: OQCGQYSHNVXOJM-UHFFFAOYSA-N
norman_susdat_id: NS00030937
pubchem_cid: 77769
smiles: O=C(CCCCCCCCC(=O)OC1CCCCC1)OC1CCCCC1
inchi:
InChI=1S/C22H38O4/c23-21(25-19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(24)26-20-15-9-6-10-16-20/h19-20H,1-18H2


name: Decanedioic acid, dinonyl ester
cas: 4121-16-8
chemspiderid: 18914
dtxsid: DTXSID0063313
formula: C28H54O4
inchikey: VNTXONBESJNLBI-UHFFFAOYSA-N
norman_susdat_id: NS00030938
pubchem_cid: 20075
smiles: CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
inchi:
InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3


name: Sodium 2-[2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-6-quinolyl]-6-methylbenzothiazole-7-sulphonate
cas: 4121-67-9
formula: C26H16N2O5S2.Na
inchikey: CBELTANGRJODTC-UHFFFAOYSA-M
norman_susdat_id: NS00082713
smiles: [Na+].Cc1ccc2nc(sc2c1S(=O)(=O)[O-])c3ccc4nc(ccc4c3)C5C(=O)c6ccccc6C5=O
inchi:
InChI=1/C26H16N2O5S2.Na/c1-13-6-9-20-24(25(13)35(31,32)33)34-26(28-20)15-8-10-18-14(12-15)7-11-19(27-18)21-22(29)16-4-2-3-5-17(16)23(21)30;/h2-12,21H,1H3,(H,31,32,33);/q;+1/p-1


name: 1-(6-(2-(Dimethylamino)ethoxy)-4,7-dimethoxy-5-benzofuryl)ethan-1-one
cas: 41225-90-5
chemspiderid: 4954152
dtxsid: DTXSID00194155
formula: C16H21N1O5
inchikey: KDDOADRHLRPEJZ-UHFFFAOYSA-N
norman_susdat_id: NS00030942
pubchem_cid: 6451695
smiles: COc1c2occc2c(OC)c(C(=O)C)c1OCCN(C)C
inchi:
InChI=1S/C16H21NO5/c1-10(18)12-13(19-4)11-6-8-21-14(11)16(20-5)15(12)22-9-7-17(2)3/h6,8H,7,9H2,1-5H3


name: Progesterone-11-alpha-ol-hemisuccite
cas: 41238-98-6
chebiid: CHEBI:45496
formula: C25H34O6
inchikey: JBBNFGYRYNBDIH-DBGGZKJISA-N
norman_susdat_id: NS00070870
pubchem_cid: 5289373
smiles: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C
inchi:
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1


name: N-benzyloxycarbonyl-L-glutamic anhydride
cas: 4124-76-9
dtxsid: DTXSID10961517
formula: C26H28N2O11
inchikey: QPCWVANVMONZDQ-PMACEKPBSA-N
norman_susdat_id: NS00048354
pubchem_cid: 21118272
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)OC(=O)C(NC(=O)OCC=2C=CC=CC2)CCC(=O)O)CCC(=O)O
inchi:
InChI=1/C26H28N2O11/c29-21(30)13-11-19(27-25(35)37-15-17-7-3-1-4-8-17)23(33)39-24(34)20(12-14-22(31)32)28-26(36)38-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,27,35)(H,28,36)(H,29,30)(H,31,32)


name: 2-octylundecanedioic acid
cas: 4124-87-2
formula: C19H36O4
inchikey: IGMCTDOFLKWLPJ-UHFFFAOYSA-N
norman_susdat_id: NS00048355
pubchem_cid: 107227
smiles: O=C(O)CCCCCCCCC(C(=O)O)CCCCCCCC
inchi:
InChI=1/C19H36O4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)(H,22,23)


name: Dichloro(phenyl)methylium hexachloroantimonate
cas: 4126-81-2
formula: C7H5Cl2.Cl6Sb
inchikey: JAXXJDVDWVHVCP-UHFFFAOYSA-H
norman_susdat_id: NS00083439
smiles: Cl[C+](Cl)c1ccccc1.Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl
inchi:
InChI=1/C7H6Cl2.6ClH.Sb/c8-7(9)6-4-2-1-3-5-6;;;;;;;/h1-5,7H;6*1H;/q+1;;;;;;;+5/p-6/rC7H6Cl2.Cl6Sb/c8-7(9)6-4-2-1-3-5-6;1-7(2,3,4,5)6/h1-5,7H;/q+1;-1


cas: 41267-43-0
formula: C44H34N10O20S6.6Na
inchikey: OPRWRFBSPWVUMA-UHFFFAOYSA-H
norman_susdat_id: NS00088479
name:
Hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino(6-phenoxy-1,3,5-triazine-4,2-diyl)imino]]bis(benzene-1,4-disulphonate)

inchi:
InChI=1/C44H34N10O20S6.6Na/c55-75(56,57)31-17-19-35(77(61,62)63)33(23-31)47-41-49-39(51-43(53-41)73-29-7-3-1-4-8-29)45-27-15-13-25(37(21-27)79(67,68)69)11-12-26-14-16-28(22-38(26)80(70,71)72)46-40-50-42(54-44(52-40)74-30-9-5-2-6-10-30)48-34-24-32(76(58,59)60)18-20-36(34)78(64,65)66;;;;;;/h1-24H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;;;/q;6*+1/p-6/rC44H28N10Na6O20S6/c55-75-81(61,62)31-17-19-35(83(65,66)77-57)33(23-31)47-41-49-39(51-43(53-41)73-29-7-3-1-4-8-29)45-27-15-13-25(37(21-27)85(69,70)79-59)11-12-26-14-16-28(22-38(26)86(71,72)80-60)46-40-50-42(54-44(52-40)74-30-9-5-2-6-10-30)48-34-24-32(82(63,64)76-56)18-20-36(34)84(67,68)78-58/h1-24H,(H2,45,47,49,51,53)(H2,46,48,50,52,54)

smiles:
[Na]OS(=O)(=O)c1ccc(c(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(ccc6S(=O)(=O)O[Na])S(=O)(=O)O[Na])nc(Oc7ccccc7)n5)cc4S(=O)(=O)O[Na])c(c3)S(=O)(=O)O[Na])nc(Oc8ccccc8)n2)c1)S(=O)(=O)O[Na]


name: trans,trans-Farnesyl acetate
cas: 4128-17-0
chemspiderid: 554014
dtxsid: DTXSID5047110
formula: C17H28O2
inchikey: ZGIGZINMAOQWLX-NCZFFCEISA-N
norman_susdat_id: NS00114121
pubchem_cid: 638500
smiles: CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O
inchi:
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+


name: 6,6'-Ethylenebis(1,3,5-triazine-2,4-diamine)
cas: 4128-94-3
chemspiderid: 70176
dtxsid: DTXSID90194189
formula: C8H12N10
inchikey: ZUHMEUFBTDOKPX-UHFFFAOYSA-N
norman_susdat_id: NS00030956
pubchem_cid: 77779
smiles: Nc1nc(CCc2nc(N)nc(N)n2)nc(N)n1
inchi:
InChI=1S/C8H12N10/c9-5-13-3(14-6(10)17-5)1-2-4-15-7(11)18-8(12)16-4/h1-2H2,(H4,9,10,13,14,17)(H4,11,12,15,16,18)


name: 2-[[4-(2,2-dicyanovinyl)-3-methylphenyl]ethylamino]ethyl methyl terephthalate
cas: 41284-31-5
dtxsid: DTXSID40866041
formula: C24H23N3O4
inchikey: YUBMQECDGDMIIE-UHFFFAOYSA-N
norman_susdat_id: NS00056723
pubchem_cid: 162460
smiles: N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCOC(=O)C2=CC=C(C=C2)C(=O)OC
inchi:
InChI=1/C24H23N3O4/c1-4-27(22-10-9-21(17(2)13-22)14-18(15-25)16-26)11-12-31-24(29)20-7-5-19(6-8-20)23(28)30-3/h5-10,13-14H,4,11-12H2,1-3H3


name: 2-(N-Ethyl-m-toluidino)ethyl benzoate
cas: 41284-39-3
chemspiderid: 2284235
dtxsid: DTXSID60194191
formula: C18H21N1O2
inchikey: XDQFCGOZDVZOMI-UHFFFAOYSA-N
norman_susdat_id: NS00030955
pubchem_cid: 3016260
smiles: CCN(CCOC(=O)c1ccccc1)c1cccc(C)c1
inchi:
InChI=1S/C18H21NO2/c1-3-19(17-11-7-8-15(2)14-17)12-13-21-18(20)16-9-5-4-6-10-16/h4-11,14H,3,12-13H2,1-2H3


name: Bis(benzyloxy)(2-chloroethyl)methylsilane
cas: 41289-08-1
dtxsid: DTXSID6041187
formula: C17H21ClO2Si
inchikey: HGOBZGOWIVLKDF-UHFFFAOYSA-N
norman_susdat_id: NS00058043
pubchem_cid: 94518
smiles: ClCC[Si](OCC=1C=CC=CC1)(OCC=2C=CC=CC2)C
inchi:
InChI=1/C17H21ClO2Si/c1-21(13-12-18,19-14-16-8-4-2-5-9-16)20-15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3


cas: 4129-84-4
chemspiderid: 83244
dtxsid: DTXSID1041635
formula: C41H47N3O6S2
inchikey: FJBHGWADYLMEJG-UHFFFAOYSA-M
norman_susdat_id: NS00019670
pubchem_cid: NA
name:
Benzenemethanaminium, N-[4-[[4-(diethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt

inchi:
InChI=1S/C41H47N3O6S2/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50/h9-28,41H,5-8,29-30H2,1-4H3,(H,45,46,47)(H,48,49,50)

smiles:
[Na+].CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-]


name: Alfacalcidol
cas: 41294-56-8
chebiid: CHEBI:31186
chemspiderid: 4445376
dtxsid: DTXSID0022569
formula: C27H44O2
inchikey: OFHCOWSQAMBJIW-AVJTYSNKSA-N
norman_susdat_id: NS00008186
pubchem_cid: 5282181
smiles: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C
inchi:
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1


name: Rilapladib
cas: 412950-08-4
dtxsid: DTXSID50194281
formula: C40H38F5N3O3S
inchikey: NNBGCSGCRSCFEA-UHFFFAOYSA-N
norman_susdat_id: NS00069689
pubchem_cid: 9918381
smiles: COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
inchi:
InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3


name: P1,P4-Bis(5'-guanosyl) tetraphosphate
cas: 4130-19-2
chebiid: CHEBI:15883
chemspiderid: 19989975
formula: C20H28N10O21P4
inchikey: OLGWXCQXRSSQPO-MHARETSRSA-N
norman_susdat_id: NS00014898
pubchem_cid: 165186
inchi:
InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

smiles:
O=C6/N=C(/N)Nc1c6ncn1C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5OC(n3cnc4c3NC(=N/C4=O)N)C(O)C5O


name: Tridecyl benzene-1,2,4-tricarboxylate
cas: 4130-35-2
dtxsid: DTXSID50863324
formula: C39H66O6
inchikey: SMYKBXMWXCZOLU-UHFFFAOYSA-N
norman_susdat_id: NS00049684
pubchem_cid: 61333
smiles: O=C(OCCCCCCCCCC)C1=CC=C(C(=O)OCCCCCCCCCC)C(=C1)C(=O)OCCCCCCCCCC
inchi:
InChI=1/C39H66O6/c1-4-7-10-13-16-19-22-25-30-43-37(40)34-28-29-35(38(41)44-31-26-23-20-17-14-11-8-5-2)36(33-34)39(42)45-32-27-24-21-18-15-12-9-6-3/h28-29,33H,4-27,30-32H2,1-3H3


name: Dihydroxyaluminium salicylate
cas: 41312-26-9
formula: C7H7AlO5
inchikey: REXUFGONOCXWFJ-UHFFFAOYSA-K
norman_susdat_id: NS00088524
smiles: O[Al+]O.Oc1ccccc1C(=O)[O-]
inchi:
InChI=1/C7H6O3.Al.2H2O/c8-6-4-2-1-3-5(6)7(9)10;;;/h1-4,8H,(H,9,10);;2*1H2/q;+3;;/p-3/rC7H6O3.AlH2O2/c8-6-4-2-1-3-5(6)7(9)10;2-1-3/h1-4,8H,(H,9,10);2-3H/q;+1/p-1


name: 9,10-Anthracenedione, 1,4-diamino-2-chloro-3-(2-phenoxyethoxy)-
cas: 41312-86-1
chemspiderid: 149061
dtxsid: DTXSID4068298
formula: C22H17Cl1N2O4
inchikey: ZRPSVURUZDPMCA-UHFFFAOYSA-N
norman_susdat_id: NS00030961
pubchem_cid: 170490
smiles: Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(OCCOc2ccccc2)c1Cl
inchi:
InChI=1S/C22H17ClN2O4/c23-17-18(24)15-16(21(27)14-9-5-4-8-13(14)20(15)26)19(25)22(17)29-11-10-28-12-6-2-1-3-7-12/h1-9H,10-11,24-25H2


name: N,N-Dioctadecylcarbamoyl chloride
cas: 41319-54-4
chemspiderid: 2284238
dtxsid: DTXSID40194290
formula: C37H74Cl1N1O1
inchikey: GSTUJEWGYSLULH-UHFFFAOYSA-N
norman_susdat_id: NS00020646
pubchem_cid: 3016265
smiles: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Cl
inchi:
InChI=1S/C37H74ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37(38)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3


name: Propanedinitrile, [[3-chloro-4-(octadecyloxy)phenyl]hydrazono]-
cas: 41319-88-4
chemspiderid: 149062
dtxsid: DTXSID9068299
formula: C27H41Cl1N4O1
inchikey: ULRBLBJOUQEKLL-UHFFFAOYSA-N
norman_susdat_id: NS00030964
pubchem_cid: 170491
smiles: CCCCCCCCCCCCCCCCCCOc1c(Cl)cc(NN=C(C#N)C#N)cc1
inchi:
InChI=1S/C27H41ClN4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-27-19-18-24(21-26(27)28)31-32-25(22-29)23-30/h18-19,21,31H,2-17,20H2,1H3


name: Tri(cyclohexyl) citrate
cas: 4132-10-9
dtxsid: DTXSID00194291
formula: C24H38O7
inchikey: CBKMOPGKNJBDFA-UHFFFAOYSA-N
norman_susdat_id: NS00049685
pubchem_cid: 77782
smiles: O=C(OC1CCCCC1)CC(O)(C(=O)OC2CCCCC2)CC(=O)OC3CCCCC3
inchi:
InChI=1/C24H38O7/c25-21(29-18-10-4-1-5-11-18)16-24(28,23(27)31-20-14-8-3-9-15-20)17-22(26)30-19-12-6-2-7-13-19/h18-20,28H,1-17H2


name: Cholest-5-en-3ß-yl isovalerate
cas: 41328-97-6
dtxsid: DTXSID40961621
formula: C32H54O2
inchikey: HWVAWHHNNDOXDU-PTHRTHQKSA-N
norman_susdat_id: NS00057109
pubchem_cid: 20841612
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC(C)C
inchi:
InChI=1/C32H54O2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(33)19-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3


name: Cholest-5-en-3ß-yl 2-ethylhexanoate
cas: 41329-01-5
dtxsid: DTXSID00961622
formula: C35H60O2
inchikey: MOWZDRPKXFFKDM-MTYNKIQNSA-N
norman_susdat_id: NS00056743
pubchem_cid: 170492
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C(CC)CCCC
inchi:
InChI=1/C35H60O2/c1-8-10-14-26(9-2)33(36)37-28-19-21-34(6)27(23-28)15-16-29-31-18-17-30(25(5)13-11-12-24(3)4)35(31,7)22-20-32(29)34/h15,24-26,28-32H,8-14,16-23H2,1-7H3


name: NP-118809
cas: 41332-24-5
dtxsid: DTXSID70407284
formula: C32H32N2O
inchikey: VCPMZDWBEWTGNW-UHFFFAOYSA-N
norman_susdat_id: NS00071642
pubchem_cid: 4988454
smiles: O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
inchi:
InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2


name: 2,5-dimethoxy-4-(morpholin-4-yl)benzenediazonium hexafluorophosphate
cas: 41333-49-7
formula: C12H16N3O3.F6P
inchikey: DPXQYHYTXQUDIW-UHFFFAOYSA-N
norman_susdat_id: NS00088526
smiles: COc1cc(N2CCOCC2)c(OC)cc1[N+]#N.F[P-](F)(F)(F)(F)F
inchi:
InChI=1/C12H16N3O3.F6P/c1-16-11-8-10(15-3-5-18-6-4-15)12(17-2)7-9(11)14-13;1-7(2,3,4,5)6/h7-8H,3-6H2,1-2H3;/q+1;-1


name: 2,5-dimethoxy-4-[(p-tolyl)thio]benzenediazonium hexafluorophosphate
cas: 41333-51-1
formula: C15H15N2O2S.F6P
inchikey: BQESUXZHHVVEGH-UHFFFAOYSA-N
norman_susdat_id: NS00088763
smiles: COc1cc([N+]#N)c(OC)cc1Sc2ccc(C)cc2.F[P-](F)(F)(F)(F)F
inchi:
InChI=1/C15H15N2O2S.F6P/c1-10-4-6-11(7-5-10)20-15-9-13(18-2)12(17-16)8-14(15)19-3;1-7(2,3,4,5)6/h4-9H,1-3H3;/q+1;-1


name: 8,9-Dimethoxy-1,2,3,5,6,10b-hexahydrobenzo[5,6][1,4]diazepino[7,1-a]isoquinolin-2-one
cas: 41334-70-7
chemspiderid: 35553
formula: C19H20N2O3
inchikey: LZRKPTHNNRMZMS-UHFFFAOYSA-N
norman_susdat_id: NS00018657
pubchem_cid: 38842
smiles: COC1=C(C=C2C3C4=CC=CC=C4NC(=O)CN3CCC2=C1)OC
inchi:
InChI=1S/C19H20N2O3/c1-23-16-9-12-7-8-21-11-18(22)20-15-6-4-3-5-13(15)19(21)14(12)10-17(16)24-2/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,22)


name: Etodolac
cas: 41340-25-4
chebiid: CHEBI:4909
chemspiderid: 3192
dtxsid: DTXSID9020615
formula: C17H21N1O3
inchikey: NNYBQONXHNTVIJ-UHFFFAOYSA-N
norman_susdat_id: NS00010209
pubchem_cid: 3308
smiles: CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
inchi:
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)


name: Impacarzine
cas: 41340-39-0
chemspiderid: 2298540
dtxsid: DTXSID90194301
formula: C28H55N5O2
inchikey: OQXWEZVLEIJVSI-UHFFFAOYSA-N
norman_susdat_id: NS00030968
pubchem_cid: 3033979
smiles: CCCCCCCCCCCCCCN1CCN(CCN2CCN(CC2)C(=O)N(CC)CC)C1=O
inchi:
InChI=1S/C28H55N5O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-31-25-26-33(28(31)35)24-21-29-19-22-32(23-20-29)27(34)30(5-2)6-3/h4-26H2,1-3H3


cas: 41344-13-2
dtxsid: DTXSID70961634
formula: C24H46N2O10S
inchikey: ULJVBIPZMYTHBB-UHFFFAOYSA-L
norman_susdat_id: NS00057230
pubchem_cid: 20846316
smiles: [Na+].[Na+].O=C(OCCN(C(=O)CCN(C)CC(O)CCCCCCCCCC)CCO)CC(C(=O)[O-])S(=O)(=O)[O-]
name:
Disodium 4-[2-[[3-[(2-hydroxydodecyl)methylamino]-1-oxopropyl](2-hydroxyethyl)amino]ethyl] 2-sulphonatosuccinate

inchi:
InChI=1/C24H46N2O10S.2Na/c1-3-4-5-6-7-8-9-10-11-20(28)19-25(2)13-12-22(29)26(14-16-27)15-17-36-23(30)18-21(24(31)32)37(33,34)35;;/h20-21,27-28H,3-19H2,1-2H3,(H,31,32)(H,33,34,35);;/q;2*+1/p-2


name: Octadecane, 1,1'-[methylenebis(oxy)]bis-
cas: 41344-25-6
chemspiderid: 149066
dtxsid: DTXSID1068300
formula: C37H76O2
inchikey: WXZWIPLBXXXGGI-UHFFFAOYSA-N
norman_susdat_id: NS00030969
pubchem_cid: 170495
smiles: CCCCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C37H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3


cas: 41347-64-2
formula: C8H18N2O2
norman_susdat_id: NS00101351
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-(1,4-piperazinediyldi-2,1-ethanediyl)bis[.omega.-hydroxy-


name: N-(3-(Bis(2-hydroxyethyl)amino)propyl)-perfluorooctanamide
cas: 41358-63-8
chemspiderid: 2284241
dtxsid: DTXSID90194306
formula: C15H17F15N2O3
inchikey: PJFLHAJVWSCWMB-UHFFFAOYSA-N
norman_susdat_id: NS00019063
pubchem_cid: 3016269
smiles: OCCN(CCO)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C15H17F15N2O3/c16-9(17,8(35)31-2-1-3-32(4-6-33)5-7-34)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h33-34H,1-7H2,(H,31,35)


name: 2-(diethylamino)ethyl tetrahydro-a-(2-naphthylmethyl)furan-2-propionate
cas: 41359-72-2
dtxsid: DTXSID70961639
formula: C24H33NO3
inchikey: IEBDTIUHMNLDTC-UHFFFAOYSA-N
norman_susdat_id: NS00057231
pubchem_cid: 6451714
smiles: O=C(OCCN(CC)CC)C(CC=1C=CC=2C=CC=CC2C1)CC3OCCC3
inchi:
InChI=1/C24H33NO3/c1-3-25(4-2)13-15-28-24(26)22(18-23-10-7-14-27-23)17-19-11-12-20-8-5-6-9-21(20)16-19/h5-6,8-9,11-12,16,22-23H,3-4,7,10,13-15,17-18H2,1-2H3


name: 1 alpha-Methyl-4-androstene-3,17-dione
cas: 4136-62-3
chemspiderid: 544777
formula: C20H28O2
inchikey: OYGFFDKBBBWEGR-UHFFFAOYSA-N
norman_susdat_id: NS00005624
pubchem_cid: 627180
smiles: CC1CC(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C12C
inchi:
InChI=1S/C20H28O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-17H,4-10H2,1-3H3


name: Benthiavalicarb
cas: 413615-35-7
chemspiderid: 16737118
dtxsid: DTXSID7058096
formula: C15H18F1N3O3S1
inchikey: VVSLYIKSEBPRSN-UHFFFAOYSA-N
norman_susdat_id: NS00007220
pubchem_cid: 18519003
smiles: CC(C)C(NC(O)=O)C(=O)NC(C)c1nc2ccc(F)cc2s1
inchi:
InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)


name: 3-[[4-[(5,6-dichlorobenzothiazol-2-yl)azo]phenyl]methylamino]propiononitrile
cas: 41362-82-7
formula: C17H13Cl2N5S
inchikey: ZYGZQXAGOIGRCZ-UHFFFAOYSA-N
norman_susdat_id: NS00056799
pubchem_cid: 162463
smiles: N#CCCN(C1=CC=C(N=NC2=NC=3C=C(Cl)C(Cl)=CC3S2)C=C1)C
inchi:
InChI=1/C17H13Cl2N5S/c1-24(8-2-7-20)12-5-3-11(4-6-12)22-23-17-21-15-9-13(18)14(19)10-16(15)25-17/h3-6,9-10H,2,8H2,1H3


name: N,N'-diethyl-N,N'-diphenylthioperoxydicarbamic acid
cas: 41365-24-6
formula: C18H20N2S4
inchikey: DNCLGFHLBSMLPC-UHFFFAOYSA-N
norman_susdat_id: NS00057174
pubchem_cid: 93230
smiles: S=C(SSC(=S)N(C=1C=CC=CC1)CC)N(C=2C=CC=CC2)CC
inchi:
InChI=1/C18H20N2S4/c1-3-19(15-11-7-5-8-12-15)17(21)23-24-18(22)20(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3


name: p,p',p''-(1-propanyl-3-ylidene)triphenol
cas: 4137-11-5
dtxsid: DTXSID10897367
formula: C21H20O3
inchikey: GRAGBWDYQWZYKP-UHFFFAOYSA-N
norman_susdat_id: NS00048373
pubchem_cid: 77788
smiles: OC1=CC=C(C=C1)CCC(C2=CC=C(O)C=C2)C3=CC=C(O)C=C3
inchi:
InChI=1/C21H20O3/c22-18-8-1-15(2-9-18)3-14-21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h1-2,4-13,21-24H,3,14H2


name: methyl 2,3-o-(1-methylethylidene)-5-o-[(4-methylphenyl)sulfonyl]pentofuranoside
cas: 4137-56-8
chemspiderid: 206548
dtxsid: DTXSID50284838
formula: C16H22O7S1
inchikey: IAPMZKRZMYQZSW-UHFFFAOYSA-N
norman_susdat_id: NS00003867
pubchem_cid: 236623
smiles: COC1OC(COS(=O)(=O)c2ccc(C)cc2)C2OC(C)(C)OC12
inchi:
InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3


name: Apomorphine hydrochloride hydrate
cas: 41372-20-7
chebiid: CHEBI:31228
dtxsid: DTXSID0048185
formula: C34H38Cl2N2O5
inchikey: CXWQXGNFZLHLHQ-DPFCLETOSA-N
norman_susdat_id: NS00076159
smiles: O.Cl.Cl.CN1CCC2=CC=CC3=C2[C@H]1CC1=C3C(O)=C(O)C=C1.CN1CCC2=CC=CC3=C2[C@H]1CC1=C3C(O)=C(O)C=C1
inchi:
InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1


name: Dihydro-3-isooctadecylfuran-2,5-dione
cas: 41375-88-6
dtxsid: DTXSID90961651
formula: C22H40O3
inchikey: XRAJHWOOOMPDFP-UHFFFAOYSA-N
norman_susdat_id: NS00058116
pubchem_cid: 536991
smiles: O=C1OC(=O)C(C1)CCCCCCCCCCCCCCCC(C)C
inchi:
InChI=1/C22H40O3/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3


name: Diethoxytetraphenyldisiloxane
cas: 41376-08-3
dtxsid: DTXSID60194318
formula: C28H30O3Si2
inchikey: PMCQHKGXMZGXSO-UHFFFAOYSA-N
norman_susdat_id: NS00057277
pubchem_cid: 6451719
smiles: O(CC)[Si](OCC)(O[Si](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4
inchi:
InChI=1/C28H30O3Si2/c1-3-29-33(30-4-2,28-23-15-8-16-24-28)31-32(25-17-9-5-10-18-25,26-19-11-6-12-20-26)27-21-13-7-14-22-27/h5-24H,3-4H2,1-2H3


name: Canrenoic acid
cas: 4138-96-9
chebiid: CHEBI:50156
chemspiderid: 570976
dtxsid: DTXSID5022726
formula: C22H30O4
inchikey: PBKZPPIHUVSDNM-WNHSNXHDSA-N
norman_susdat_id: NS00003502
pubchem_cid: 656615
smiles: C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCC(O)=O
inchi:
InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1


name: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(ethylamino)-2',7'-dimethyl-
cas: 41382-37-0
chemspiderid: 149071
dtxsid: DTXSID6068305
formula: C26H26N2O3
inchikey: MGHXERGCHHWTER-UHFFFAOYSA-N
norman_susdat_id: NS00030975
pubchem_cid: 170500
smiles: CCNc1cc2c(cc1C)C1(OC(=O)c3c1cccc3)c1c(O2)cc(NCC)c(C)c1
inchi:
InChI=1S/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3


name: 1-((2,4-Dinitrophenyl)amino)-3,4-dihydro-4,4,6-trimethyl-1H-pyrimidine-2-thione
cas: 41388-01-6
chemspiderid: 2284244
dtxsid: DTXSID10194328
formula: C13H15N5O4S1
inchikey: FWWYONOMBQNHDI-UHFFFAOYSA-N
norman_susdat_id: NS00030976
pubchem_cid: 3016272
smiles: CC1=CC(C)(C)NC(=S)N1Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C13H15N5O4S/c1-8-7-13(2,3)14-12(23)16(8)15-10-5-4-9(17(19)20)6-11(10)18(21)22/h4-7,15H,1-3H3,(H,14,23)


cas: 41388-04-9
formula: C27H27Cl3N2O4
inchikey: BEFLIKKIHRKGLG-UHFFFAOYSA-N
norman_susdat_id: NS00057175
pubchem_cid: 3016273
smiles: O=C(O)COC=1C=CC=CC1C=CC=C2C(=O)N(N=C2CCCCCCC)C=3C(Cl)=CC(Cl)=CC3Cl
name:
[2-[3-[3-heptyl-1,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-ylidene]-1-propenyl]phenoxy]acetic acid

inchi:
InChI=1/C27H27Cl3N2O4/c1-2-3-4-5-6-13-23-20(12-9-11-18-10-7-8-14-24(18)36-17-25(33)34)27(35)32(31-23)26-21(29)15-19(28)16-22(26)30/h7-12,14-16H,2-6,13,17H2,1H3,(H,33,34)


name: Propylene glycol dipelargonate
cas: 41395-83-9
chemspiderid: 35564
dtxsid: DTXSID3047182
formula: C21H40O4
inchikey: SGRCVQDBWHCTIS-UHFFFAOYSA-N
norman_susdat_id: NS00014016
pubchem_cid: 38855
smiles: CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC
inchi:
InChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-20(22)24-18-19(3)25-21(23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3


name: Estrapronicate
cas: 4140-20-9
dtxsid: DTXSID70961659
formula: C27H31NO4
inchikey: FXMSQUVSUXBBAB-TXDQRGGKSA-N
norman_susdat_id: NS00049060
pubchem_cid: 66433
smiles: O=C(OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C)C=5C=NC=CC5
inchi:
InChI=1/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3


name: N-(2-((2-Aminoethyl)amino)ethyl)hexadecan-1-amide
cas: 41413-42-7
chemspiderid: 2284246
dtxsid: DTXSID90194341
formula: C20H43N3O1
inchikey: HTJWGYOCILDNSB-UHFFFAOYSA-N
norman_susdat_id: NS00030980
pubchem_cid: 3016275
smiles: CCCCCCCCCCCCCCCC(=O)NCCNCCN
inchi:
InChI=1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)23-19-18-22-17-16-21/h22H,2-19,21H2,1H3,(H,23,24)


name: Phenol, 2,2'-[oxybis(2,1-ethanediylthiomethylene)]bis[4-methyl-6-nonyl-
cas: 4142-74-9
chemspiderid: 70188
dtxsid: DTXSID0063317
formula: C38H62O3S2
inchikey: ZHEOXZXROVDONK-UHFFFAOYSA-N
norman_susdat_id: NS00030982
pubchem_cid: 77791
smiles: CCCCCCCCCc1cc(C)cc(CSCCOCCSCc2c(O)c(CCCCCCCCC)cc(C)c2)c1O
inchi:
InChI=1S/C38H62O3S2/c1-5-7-9-11-13-15-17-19-33-25-31(3)27-35(37(33)39)29-42-23-21-41-22-24-43-30-36-28-32(4)26-34(38(36)40)20-18-16-14-12-10-8-6-2/h25-28,39-40H,5-24,29-30H2,1-4H3


cas: 41423-92-1
formula: C19H14ClN7O10S3.3Na
inchikey: HQWVOXVYBJWDLX-UHFFFAOYSA-K
norman_susdat_id: NS00089222
name:
Trisodium 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C19H14ClN7O10S3.3Na/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34;;;/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H3,21,22,23,24,25);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].Nc4nc(Nc3cc(cc2cc(c(N=Nc1ccccc1S([O-])(=O)=O)c(O)c23)S([O-])(=O)=O)S([O-])(=O)=O)nc(Cl)n4


name: 3-hydroxy-4-[[2-(methoxycarbonyl)phenyl]azo]-2-naphthoic acid
cas: 41425-46-1
formula: C19H14N2O5
inchikey: NFXGRIHAQBMNIW-UHFFFAOYSA-N
norman_susdat_id: NS00058117
pubchem_cid: 3016277
smiles: O=C(O)C1=CC=2C=CC=CC2C(N=NC=3C=CC=CC3C(=O)OC)=C1O
inchi:
InChI=1/C19H14N2O5/c1-26-19(25)13-8-4-5-9-15(13)20-21-16-12-7-3-2-6-11(12)10-14(17(16)22)18(23)24/h2-10,22H,1H3,(H,23,24)


name: Ethyl 1-ethyl-2-(ethylthio)naphtho[1,2-d]thiazolium sulphate
cas: 41426-11-3
dtxsid: DTXSID1068308
formula: C15H16NS2
inchikey: IFWXWPGIVCIFJW-UHFFFAOYSA-M
norman_susdat_id: NS00056817
pubchem_cid: 170503
smiles: O=S(=O)([O-])OCC.S1C2=CC=C3C=CC=CC3=C2[N+](=C1SCC)CC
inchi:
InChI=1/C15H16NS2.C2H6O4S/c1-3-16-14-12-8-6-5-7-11(12)9-10-13(14)18-15(16)17-4-2;1-2-6-7(3,4)5/h5-10H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1


name: Sodium 4-aminostilbene-2-sulphonate
cas: 41427-13-8
formula: C14H13NO3S.Na
inchikey: OMWMTCXUKOXCDJ-UHDJGPCESA-M
norman_susdat_id: NS00089223
smiles: [Na+].Nc1ccc(\C=C\c2ccccc2)c(c1)S(=O)(=O)[O-]
inchi:
InChI=1/C14H13NO3S.Na/c15-13-9-8-12(14(10-13)19(16,17)18)7-6-11-4-2-1-3-5-11;/h1-10H,15H2,(H,16,17,18);/q;+1/p-1


name: Diethyl cetylmalonate
cas: 41433-81-2
chemspiderid: 87053
dtxsid: DTXSID20194354
formula: C23H44O4
inchikey: LPEPQDSUFATBAM-UHFFFAOYSA-N
norman_susdat_id: NS00030983
pubchem_cid: 96432
smiles: CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC
inchi:
InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)26-5-2)23(25)27-6-3/h21H,4-20H2,1-3H3


name: 1H-Indole-1-propanenitrile, 3-formyl-2-phenyl-
cas: 41450-77-5
chemspiderid: 149079
dtxsid: DTXSID0068313
formula: C18H14N2O1
inchikey: SUPYBCMCZGDUBS-UHFFFAOYSA-N
norman_susdat_id: NS00030986
pubchem_cid: 170510
smiles: O=Cc1c(n(CCC#N)c2c1cccc2)c1ccccc1
inchi:
InChI=1S/C18H14N2O/c19-11-6-12-20-17-10-5-4-9-15(17)16(13-21)18(20)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2


name: 1,3-diethyl-2-methyl-1H-imidazo[4,5-b]quinoxalinium toluene-p-sulphonate
cas: 41450-78-6
dtxsid: DTXSID50961692
formula: C14H18N4
inchikey: JFURRASTIUWPPG-UHFFFAOYSA-N
norman_susdat_id: NS00057195
pubchem_cid: 170512
smiles: O=S(=O)([O-])C1=CC=C(C=C1)C.N=1C=2C=CC=CC2N=C3C1N(CC)C(C)[NH+]3CC
inchi:
InChI=1/C14H18N4.C7H8O3S/c1-4-17-10(3)18(5-2)14-13(17)15-11-8-6-7-9-12(11)16-14;1-6-2-4-7(5-3-6)11(8,9)10/h6-10H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)


name: 2-(2-ethylhexyl)-1,4-dihydroxyanthraquinone
cas: 41450-96-8
dtxsid: DTXSID60885835
formula: C22H24O4
inchikey: HLWZIPJMZTXXSF-UHFFFAOYSA-N
norman_susdat_id: NS00056819
pubchem_cid: 170514
smiles: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=CC(O)=C13)CC(CC)CCCC
inchi:
InChI=1/C22H24O4/c1-3-5-8-13(4-2)11-14-12-17(23)18-19(20(14)24)22(26)16-10-7-6-9-15(16)21(18)25/h6-7,9-10,12-13,23-24H,3-5,8,11H2,1-2H3


name: Lead bis(2,4-dihydroxybenzoate)
cas: 41453-50-3
formula: C7H6O4.1/2Pb
inchikey: CQGXUYYUUPEUIH-UHFFFAOYSA-L
norman_susdat_id: NS00088782
smiles: [Pb+2].O=C([O-])c1ccc(O)cc1O.[O-]C(=O)c1ccc(O)cc1O
inchi:
InChI=1/2C7H6O4.Pb.2H/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;/h2*1-3,8-9H,(H,10,11);;;/q;;+4;;/p-2/r2C7H6O4.H2Pb/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,8-9H,(H,10,11);1H2/q;;+4/p-2


name: 4,4,13,13-tetraethoxy-3,14-dioxa-7,8,9,10-tetrathia-4,13-disilahexadecane
cas: 41453-79-6
dtxsid: DTXSID90194361
formula: C16H38O6S4Si2
inchikey: ASAOXGWSIOQTDI-UHFFFAOYSA-N
norman_susdat_id: NS00057196
pubchem_cid: 6451737
smiles: O(CC)[Si](OCC)(OCC)CCSSSSCC[Si](OCC)(OCC)OCC
inchi:
InChI=1/C16H38O6S4Si2/c1-7-17-27(18-8-2,19-9-3)15-13-23-25-26-24-14-16-28(20-10-4,21-11-5)22-12-6/h7-16H2,1-6H3


name: Cholesta-5,7-diene-1a,3ß-diyl diacetate
cas: 41461-10-3
dtxsid: DTXSID20961725
formula: C31H48O4
inchikey: ZJSVLATWWDIYJS-LNNOUWJJSA-N
norman_susdat_id: NS00056820
pubchem_cid: 6451738
smiles: O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)C(OC(=O)C)C1)C
inchi:
InChI=1/C31H48O4/c1-19(2)9-8-10-20(3)26-13-14-27-25-12-11-23-17-24(34-21(4)32)18-29(35-22(5)33)31(23,7)28(25)15-16-30(26,27)6/h11-12,19-20,24,26-29H,8-10,13-18H2,1-7H3


name: 1H-Tetrazole, 5,5'-azobis[1-phenyl-
cas: 41463-67-6
chemspiderid: 4945776
dtxsid: DTXSID5068316
formula: C14H10N10
inchikey: RFDMWAAVQQFVFK-UHFFFAOYSA-N
norman_susdat_id: NS00030989
pubchem_cid: 170516
smiles: c1ccc(cc1)n1nnnc1N=Nc1nnnn1c1ccccc1
inchi:
InChI=1S/C14H10N10/c1-3-7-11(8-4-1)23-13(17-19-21-23)15-16-14-18-20-22-24(14)12-9-5-2-6-10-12/h1-10H/b16-15+


name: 4-butyl-1-phenylpyrazolidine-3,5-dione, sodium salt
cas: 41468-34-2
formula: C13H16N2O2.Na
inchikey: FIIOKODLPLWGDK-UHFFFAOYSA-N
norman_susdat_id: NS00088807
smiles: [Na+].CCCCC1C(=O)NN(C1=O)c2ccccc2
inchi:
InChI=1/C13H16N2O2.Na/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;/h4-8,11H,2-3,9H2,1H3,(H,14,16);/q;+1


name: Dipropetryn
cas: 4147-51-7
chebiid: CHEBI:82223
chemspiderid: 18941
dtxsid: DTXSID9037533
formula: C11H21N5S1
inchikey: NPWMZOGDXOFZIN-UHFFFAOYSA-N
norman_susdat_id: NS00004362
pubchem_cid: 20105
smiles: CCSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
inchi:
InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)


name: N-(2-(4-(Aminosulphonyl)phenyl)ethyl)acetamide
cas: 41472-49-5
chemspiderid: 652268
dtxsid: DTXSID10194368
formula: C10H14N2O3S1
inchikey: IIMGUEXQORZTID-UHFFFAOYSA-N
norman_susdat_id: NS00030991
pubchem_cid: 745994
smiles: CC(=O)NCCc1ccc(cc1)S(=O)(=O)N
inchi:
InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)


name: 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]
cas: 41481-66-7
chemspiderid: 727854
dtxsid: DTXSID9047598
formula: C18H18O4S1
inchikey: MTMKZABGIQJAEX-UHFFFAOYSA-N
norman_susdat_id: NS00015626
pubchem_cid: 833466
smiles: C=CCC1=C(C=CC(=C1)S(=O)(=O)C2=CC(=C(C=C2)O)CC=C)O
inchi:
InChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2


name: Bupirimate
cas: 41483-43-6
chebiid: CHEBI:81952
chemspiderid: 35588
dtxsid: DTXSID6041688
formula: C13H24N4O3S1
inchikey: DSKJPMWIHSOYEA-UHFFFAOYSA-N
norman_susdat_id: NS00008560
pubchem_cid: 38884
smiles: CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
eea_notation: CAS_41483-43-6
inchi:
InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)


name: Thioethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)
cas: 41484-35-9
chemspiderid: 58413
dtxsid: DTXSID7028011
formula: C38H58O6S1
inchikey: VFBJXXJYHWLXRM-UHFFFAOYSA-N
norman_susdat_id: NS00002478
pubchem_cid: 64883
smiles: CC(C)(C)c1cc(CCC(=O)OCCSCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C
inchi:
InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3


name: Cholest-5-en-3ß-yl p-ethoxybenzoate
cas: 41484-50-8
dtxsid: DTXSID30961751
formula: C36H54O3
inchikey: GWKCVFRJJDJPRJ-SLLVFYDOSA-N
norman_susdat_id: NS00057324
pubchem_cid: 20841615
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(OCC)C=C5
inchi:
InChI=1/C36H54O3/c1-7-38-28-14-11-26(12-15-28)34(37)39-29-19-21-35(5)27(23-29)13-16-30-32-18-17-31(25(4)10-8-9-24(2)3)36(32,6)22-20-33(30)35/h11-15,24-25,29-33H,7-10,16-23H2,1-6H3


name: Cholest-5-en-3ß-yl p-butoxybenzoate
cas: 41484-52-0
dtxsid: DTXSID90961752
formula: C38H58O3
inchikey: GFMITXRJKIEHCN-IJJDISMQSA-N
norman_susdat_id: NS00058190
pubchem_cid: 20841616
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C5=CC=C(OCCCC)C=C5
inchi:
InChI=1/C38H58O3/c1-7-8-24-40-30-15-12-28(13-16-30)36(39)41-31-20-22-37(5)29(25-31)14-17-32-34-19-18-33(27(4)11-9-10-26(2)3)38(34,6)23-21-35(32)37/h12-16,26-27,31-35H,7-11,17-25H2,1-6H3


name: Belinostat
cas: 414864-00-9
chebiid: CHEBI:61076
dtxsid: DTXSID60194378
formula: C15H14N2O4S
inchikey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
norman_susdat_id: NS00069313
pubchem_cid: 6918638
smiles: O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
inchi:
InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+


name: N-[N-[(benzyloxy)carbonyl]-L-isoleucyl]-L-valine
cas: 41487-00-7
dtxsid: DTXSID50961753
formula: C19H28N2O5
inchikey: XISNUVNLGJKNIK-FMYDAXTQSA-N
norman_susdat_id: NS00058191
pubchem_cid: 100049
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C(C)C)C(C)CC
inchi:
InChI=1/C19H28N2O5/c1-5-13(4)16(17(22)20-15(12(2)3)18(23)24)21-19(25)26-11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,5,11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)


name: 5-oxo-DL-proline, compound with tetradecyl 3-phenyl-L-alaninate (1:1)
cas: 41489-05-8
dtxsid: DTXSID70961755
formula: C23H39NO2
inchikey: POHUGFHPMCAEQL-KGOIHYBNSA-N
norman_susdat_id: NS00056855
pubchem_cid: NA
smiles: O=C(O)C1NC(=O)CC1.O=C(OCCCCCCCCCCCCCC)C(N)CC=1C=CC=CC1
inchi:
InChI=1/C23H39NO2.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26-23(25)22(24)20-21-17-14-13-15-18-21;7-4-2-1-3(6-4)5(8)9/h13-15,17-18,22H,2-12,16,19-20,24H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)


name: 5-oxo-DL-proline, compound with hexadecyl ß-alaninate (1:1)
cas: 41489-06-9
dtxsid: DTXSID30961756
formula: C19H39NO2
inchikey: YVHPJIHTXNGQJZ-HVDRVSQOSA-N
norman_susdat_id: NS00057325
pubchem_cid: 13747076
smiles: O=C1NC(C(=O)O)CC1.O=C(OCCCCCCCCCCCCCCCC)C(N)C
inchi:
InChI=1/C19H39NO2.C5H7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21)18(2)20;7-4-2-1-3(6-4)5(8)9/h18H,3-17,20H2,1-2H3;3H,1-2H2,(H,6,7)(H,8,9)


name: 5-oxo-DL-proline, compound with hexadecyl L-lysinate (1:1)
cas: 41489-07-0
dtxsid: DTXSID90961757
formula: C22H46N2O2
inchikey: VGNNYNWSNNGUJC-MMIIXBQKSA-N
norman_susdat_id: NS00057344
pubchem_cid: 20136347
smiles: O=C1NC(C(=O)O)CC1.O=C(OCCCCCCCCCCCCCCCC)C(N)CCCCN
inchi:
InChI=1/C22H46N2O2.C5H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22(25)21(24)18-15-16-19-23;7-4-2-1-3(6-4)5(8)9/h21H,2-20,23-24H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)


name: 5-oxo-DL-proline, compound with tetradecyl DL-isoleucinate (1:1)
cas: 41489-11-6
dtxsid: DTXSID50961758
formula: C20H41NO2
inchikey: HXZNEFFACRPRLW-VLNYWYQMSA-N
norman_susdat_id: NS00056856
pubchem_cid: NA
smiles: O=C1NC(C(=O)O)CC1.O=C(OCCCCCCCCCCCCCC)C(N)C(C)CC
inchi:
InChI=1/C20H41NO2.C5H7NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)19(21)18(3)5-2;7-4-2-1-3(6-4)5(8)9/h18-19H,4-17,21H2,1-3H3;3H,1-2H2,(H,6,7)(H,8,9)


name: 5-oxo-DL-proline, compound with ethyl L-argininate (1:1)
cas: 41489-26-3
dtxsid: DTXSID10961759
formula: C8H18N4O2
inchikey: IYZFUNXNGXBNJP-QPFDAVBJSA-N
norman_susdat_id: NS00057345
pubchem_cid: 20841622
smiles: O=C(O)C1NC(=O)CC1.O=C(OCC)C(N)CCCNC(=N)N
inchi:
InChI=1/C8H18N4O2.C5H7NO3/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;7-4-2-1-3(6-4)5(8)9/h6H,2-5,9H2,1H3,(H4,10,11,12);3H,1-2H2,(H,6,7)(H,8,9)


name: 5-oxo-DL-proline, compound with ethyl N2-lauroyl-L-argininate (1:1)
cas: 41489-29-6
formula: C20H40N4O3.C5H7NO3
inchikey: AWFNXUWJDIVELQ-BRFVKMHBSA-N
norman_susdat_id: NS00088819
smiles: CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OCC.OC(=O)[C@@H]1CCC(=O)N1
inchi:
InChI=1/C20H40N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;7-4-2-1-3(6-4)5(8)9/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);3H,1-2H2,(H,6,7)(H,8,9)


name: 5-oxo-DL-proline, compound with ethyl N2-stearoyl-L-argininate (1:1)
cas: 41489-30-9
dtxsid: DTXSID80961761
formula: C26H52N4O3
inchikey: QWQUUGMAZJAGQS-WOVQIJIYSA-N
norman_susdat_id: NS00056857
pubchem_cid: 22925693
smiles: O=C(NC(C(=O)OCC)CCCNC(=N)N)CCCCCCCCCCCCCCCCC.O=C1NC(C(=O)O)CC1
inchi:
InChI=1/C26H52N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33-4-2)20-19-22-29-26(27)28;7-4-2-1-3(6-4)5(8)9/h23H,3-22H2,1-2H3,(H,30,31)(H4,27,28,29);3H,1-2H2,(H,6,7)(H,8,9)


name: Ammonium perfluorononanoate
cas: 4149-60-4
dtxsid: DTXSID20880205
formula: C9H4F17NO2
inchikey: ORBBVPFDROYXQS-UHFFFAOYSA-N
norman_susdat_id: NS00109567
smiles: [NH4+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9HF17O2.H3N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);1H3


name: Casopitant
cas: 414910-27-3
chebiid: CHEBI:135967
dtxsid: DTXSID40961762
formula: C30H35F7N4O2
inchikey: XGGTZCKQRWXCHW-WMTVXVAQSA-N
norman_susdat_id: NS00072486
pubchem_cid: 9917021
smiles: CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
inchi:
InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1


name: Sodium 3-[[ethyl-m-tolyl)amino]methyl]benzenesulphonate
cas: 41494-71-7
formula: C16H19NO3S.Na
inchikey: TZNBPCKDSSLXHB-UHFFFAOYSA-M
norman_susdat_id: NS00088585
smiles: CCN(Cc1cccc(c1)S(=O)(=O)O[Na])c2cccc(C)c2
inchi:
InChI=1/C16H19NO3S.Na/c1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20;/h4-11H,3,12H2,1-2H3,(H,18,19,20);/q;+1/p-1/rC16H18NNaO3S/c1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)22(19,20)21-18/h4-11H,3,12H2,1-2H3


name: Sodium 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonate
cas: 41494-78-4
formula: C10H8Cl2N2O4S.Na
inchikey: JDWCANWCRQAFDV-UHFFFAOYSA-M
norman_susdat_id: NS00089259
smiles: [Na+].CC1=NN(C(=O)C1)c2cc(Cl)c(cc2Cl)S(=O)(=O)[O-]
inchi:
InChI=1/C10H8Cl2N2O4S.Na/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18;/h3-4H,2H2,1H3,(H,16,17,18);/q;+1/p-1


name: 3-methyl-2-[3-(3-methyl-3H-benzoxazol-2-ylidene)prop-1-enyl]benzoxazolium p-toluenesulphonate
cas: 41503-58-6
formula: C19H17N2O2.C7H7O3S
inchikey: YWXXFCTUEZUPQE-UHFFFAOYSA-M
norman_susdat_id: NS00088586
smiles: [O-]S(=O)(=O)c1ccc(C)cc1.C[n+]3c4ccccc4oc3C=CC=C2Oc1ccccc1N2C
inchi:
InChI=1/C19H17N2O2.C7H8O3S/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


name: 3-Thiazolidineacetic acid, 5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thioxo-
cas: 41504-19-2
chemspiderid: 149091
dtxsid: DTXSID4068321
formula: C13H10N2O3S3
inchikey: RPTCCZCUFYQVQQ-UHFFFAOYSA-N
norman_susdat_id: NS00030994
pubchem_cid: 170527
smiles: Cn1/c(=C/2SC(=S)N(CC(=O)O)C2=O)/sc2c1cccc2
inchi:
InChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+


cas: 41504-42-1
chemspiderid: 4945777
dtxsid: DTXSID9068322
formula: C18H19N3O2S1
inchikey: NQIIEHSSQQTWHL-UHFFFAOYSA-N
norman_susdat_id: NS00030995
pubchem_cid: 170528
smiles: CCn1/c(=CC=C2/N(C)C(=S)N(CC=C)C2=O)/oc2ccccc12
name:
4-Imidazolidinone, 5-[(3-ethyl-2(3H)-benzoxazolylidene)ethylidene]-1-methyl-3-(2-propenyl)-2-thioxo-

inchi:
InChI=1S/C18H19N3O2S/c1-4-12-21-17(22)14(19(3)18(21)24)10-11-16-20(5-2)13-8-6-7-9-15(13)23-16/h4,6-11H,1,5,12H2,2-3H3/b14-10-,16-11+


name: 2-Naphthalenecarboxamide, N-[4-(acetylamino)phenyl]-3-hydroxy-
cas: 41506-62-1
chemspiderid: 149092
dtxsid: DTXSID4068323
formula: C19H16N2O3
inchikey: MSRUOXBBGPWHEG-UHFFFAOYSA-N
norman_susdat_id: NS00004099
pubchem_cid: 170529
smiles: CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
inchi:
InChI=1S/C19H16N2O3/c1-12(22)20-15-6-8-16(9-7-15)21-19(24)17-10-13-4-2-3-5-14(13)11-18(17)23/h2-11,23H,1H3,(H,20,22)(H,21,24)


name: N-Ethylperfluorooctanesulfonamide
cas: 4151-50-2
chebiid: CHEBI:81945
chemspiderid: 70194
dtxsid: DTXSID1032646
formula: C10H6F17N1O2S1
inchikey: CCEKAJIANROZEO-UHFFFAOYSA-N
norman_susdat_id: NS00000371
pubchem_cid: 77797
smiles: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)NCC
inchi:
InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3


name: Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester)
cas: 4151-51-3
chemspiderid: 70195
dtxsid: DTXSID9063320
formula: C21H12N3O6P1S1
inchikey: KGLSETWPYVUTQX-UHFFFAOYSA-N
norman_susdat_id: NS00001321
pubchem_cid: 77798
smiles: O=C=Nc1ccc(OP(=S)(Oc2ccc(cc2)N=C=O)Oc2ccc(cc2)N=C=O)cc1
inchi:
InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H


name: Acetamino-dantrolene
cas: 41515-09-7
chemspiderid: 7845047
formula: C16H14N4O4
inchikey: KCHQFKQLAANEFF-CAOOACKPSA-N
norman_susdat_id: NS00006818
pubchem_cid: 9570580
smiles: CC(=O)Nc1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1
inchi:
InChI=1S/C16H14N4O4/c1-10(21)18-12-4-2-11(3-5-12)14-7-6-13(24-14)8-17-20-9-15(22)19-16(20)23/h2-8H,9H2,1H3,(H,18,21)(H,19,22,23)/b17-8+


name: EINECS 255-426-1
cas: 41522-01-4
chemspiderid: 21161271
dtxsid: DTXSID20194399
formula: C66H58N8O18S4
inchikey: GOUHVQUMGYNYPK-SHIROVHISA-N
norman_susdat_id: NS00030998
pubchem_cid: NA
inchi:
InChI=1S/C66H58N8O18S4/c1-35-9-7-10-36(2)61(35)67-49-23-17-43-29-47(93(79,80)81)31-55(75)59(43)63(49)73-71-53-27-39(5)51(33-57(53)95(85,86)87)69-65(77)41-13-19-45(20-14-41)91-25-26-92-46-21-15-42(16-22-46)66(78)70-52-34-58(96(88,89)90)54(28-40(52)6)72-74-64-50(68-62-37(3)11-8-12-38(62)4)24-18-44-30-48(94(82,83)84)32-56(76)60(44)64/h7-24,27-34,67-68,75-76H,25-26H2,1-6H3,(H,69,77)(H,70,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/b73-71+,74-72+

smiles:
Cc1cc(N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)c(cc1NC(=O)c1ccc(OCCOc2ccc(cc2)C(=O)Nc2cc(c(cc2C)N=Nc2c(Nc3c(C)cccc3C)ccc3cc(cc(O)c23)S(=O)(=O)O)S(=O)(=O)O)cc1)S(=O)(=O)O


name: N-(4-Bromo-2-(2-pyridylcarbonyl)phenyl)-2-chloroacetamide
cas: 41526-21-0
chemspiderid: 2284252
dtxsid: DTXSID70194400
formula: C14H10Br1Cl1N2O2
inchikey: LYISZEZBKBGONS-UHFFFAOYSA-N
norman_susdat_id: NS00030999
pubchem_cid: 3016284
smiles: ClCC(=O)Nc1c(cc(Br)cc1)C(=O)c1ncccc1
inchi:
InChI=1S/C14H10BrClN2O2/c15-9-4-5-11(18-13(19)8-16)10(7-9)14(20)12-3-1-2-6-17-12/h1-7H,8H2,(H,18,19)


name: Ethanesulfonic acid, 2-[[(4-amino-2,5-dichlorophenyl)sulfonyl]amino]-
cas: 41538-78-7
chemspiderid: 149094
dtxsid: DTXSID9068324
formula: C8H10Cl2N2O5S2
inchikey: OCKRQFFXSXLNBJ-UHFFFAOYSA-N
norman_susdat_id: NS00031003
pubchem_cid: 170531
smiles: Nc1cc(Cl)c(cc1Cl)S(=O)(=O)NCCS(=O)(=O)O
inchi:
InChI=1S/C8H10Cl2N2O5S2/c9-5-4-8(6(10)3-7(5)11)19(16,17)12-1-2-18(13,14)15/h3-4,12H,1-2,11H2,(H,13,14,15)


name: Hydroxy-µ-oxotris(2-oxobornane-3-carboxylato)dibismuth
cas: 4154-53-4
formula: C33H46Bi2O11
inchikey: RFUOEEHKHNHYHG-UHFFFAOYSA-J
norman_susdat_id: NS00083480
smiles: CC1(C)C2CCC1(C)C(=O)C2C(=O)O[Bi](O)O[Bi](OC(=O)C3C4CCC(C)(C3=O)C4(C)C)OC(=O)C5C6CCC(C)(C5=O)C6(C)C
inchi:
InChI=1/3C11H16O3.2Bi.H2O.O/c3*1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14;;;;/h3*6-7H,4-5H2,1-3H3,(H,13,14);;;1H2;/q;;;2*+2;;/p-4/rC33H46Bi2O11/c1-28(2)16-10-13-31(28,7)22(36)19(16)25(39)43-34(42)46-35(44-26(40)20-17-11-14-32(8,23(20)37)29(17,3)4)45-27(41)21-18-12-15-33(9,24(21)38)30(18,5)6/h16-21,42H,10-15H2,1-9H3


name: 2-Naphthalenecarboxamide, 3-hydroxy-4-[(4-methoxy-2-nitrophenyl)azo]-N-phenyl-
cas: 4154-63-6
chemspiderid: 7850288
dtxsid: DTXSID9063324
formula: C24H18N4O5
inchikey: JNRQCXTYTFQXIQ-UHFFFAOYSA-N
norman_susdat_id: NS00031006
pubchem_cid: NA
smiles: COc1cc(c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2ccccc2)cc1)[N+](=O)[O-]
inchi:
InChI=1S/C24H18N4O5/c1-33-17-11-12-20(21(14-17)28(31)32)26-27-22-18-10-6-5-7-15(18)13-19(23(22)29)24(30)25-16-8-3-2-4-9-16/h2-14,26H,1H3,(H,25,30)/b27-22-


name: 2,2'-[[4-[(2,4-dinitrophenyl)azo]-3-methylphenyl]imino]bisethanol
cas: 41541-13-3
formula: C17H21N5O6
inchikey: DYGLYJSNAZJJCB-UHFFFAOYSA-N
norman_susdat_id: NS00056499
pubchem_cid: 38892
smiles: O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2C)N(CCO)CCO)C(=C1)[N+](=O)[O-]
inchi:
InChI=1/C17H19N5O6/c1-12-10-13(20(6-8-23)7-9-24)2-4-15(12)18-19-16-5-3-14(21(25)26)11-17(16)22(27)28/h2-5,10-11,23-24H,6-9H2,1H3


name: 2-Propenamide, 2-methyl-N-[4-(phenylamino)phenyl]-
cas: 41543-92-4
chemspiderid: 142648
dtxsid: DTXSID4068325
formula: C16H16N2O1
inchikey: GFSJJVJWCAMZEV-UHFFFAOYSA-N
norman_susdat_id: NS00031004
pubchem_cid: 162468
smiles: CC(=C)C(=O)Nc1ccc(Nc2ccccc2)cc1
inchi:
InChI=1S/C16H16N2O/c1-12(2)16(19)18-15-10-8-14(9-11-15)17-13-6-4-3-5-7-13/h3-11,17H,1H2,2H3,(H,18,19)


name: 2-[2-(dimethylamino)ethoxy]-N-tricyclo[3.3.1.13,7]dec-1-ylacetamide monohydrochloride
cas: 41544-24-5
formula: C16H28N2O2.ClH
inchikey: BPRCWSNCXPHMIW-UHFFFAOYSA-N
norman_susdat_id: NS00089055
smiles: Cl.CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
inchi:
InChI=1/C16H28N2O2.ClH/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16;/h12-14H,3-11H2,1-2H3,(H,17,19);1H


name: Bis(4-methylcyclohexyl) adipate
cas: 41544-42-7
chemspiderid: 2310132
dtxsid: DTXSID90194407
formula: C20H34O4
inchikey: UMHIOUCCNOWTEQ-UHFFFAOYSA-N
norman_susdat_id: NS00031005
pubchem_cid: 3047819
smiles: CC1CCC(CC1)OC(=O)CCCCC(=O)OC1CCC(C)CC1
inchi:
InChI=1S/C20H34O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h15-18H,3-14H2,1-2H3/t15-,16-,17-,18-


cas: 41555-86-6
formula: C29H20ClN7O13S4
inchikey: CQYNHQJBIFPZPH-UHFFFAOYSA-J
norman_susdat_id: NS00056906
pubchem_cid: NA
name:
Tetrasodium 5-[[4-chloro-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulphonato-2-naphthyl)azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C29H20ClN7O13S4.4Na/c30-27-33-28(31-16-6-8-17(9-7-16)51(39,40)41)35-29(34-27)32-21-13-18(52(42,43)44)11-15-12-22(53(45,46)47)24(25(38)23(15)21)37-36-20-10-5-14-3-1-2-4-19(14)26(20)54(48,49)50;;;;/h1-13,38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]


name: Bis(1,2,2,6,6-pentamethyl-4-piperidinyl) sebacate
cas: 41556-26-7
chemspiderid: 510013
dtxsid: DTXSID0036479
formula: C30H56N2O4
inchikey: RSOILICUEWXSLA-UHFFFAOYSA-N
norman_susdat_id: NS00008249
pubchem_cid: 586744
smiles: CN1C(C)(C)CC(CC1(C)C)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
inchi:
InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3


name: Lead bis(piperidine-1-carbodithioate)
cas: 41556-46-1
formula: C12H20N2PbS4
inchikey: WRBHGAMSUYCQFW-UHFFFAOYSA-L
norman_susdat_id: NS00088377
smiles: [Pb+2].[S-]C(=S)N1CCCCC1.[S-]C(=S)N1CCCCC1
inchi:
InChI=1/2C6H11NS2.Pb.2H/c2*8-6(9)7-4-2-1-3-5-7;;;/h2*1-5H2,(H,8,9);;;/q;;+4;;/p-2/r2C6H11NS2.H2Pb/c2*8-6(9)7-4-2-1-3-5-7;/h2*1-5H2,(H,8,9);1H2/q;;+4/p-2


name: N-oleylstearamide
cas: 41562-24-7
formula: C36H71NO
inchikey: PECBPCUKEFYARY-ZPHPHTNESA-N
norman_susdat_id: NS00056907
pubchem_cid: 20837962
smiles: O=C(NCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C36H71NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-35H2,1-2H3,(H,37,38)


name: Benzenamine, 4,4'-[(2-chlorophenyl)methylene]bis[N,N-dimethyl-
cas: 41573-36-8
chemspiderid: 149098
dtxsid: DTXSID4068327
formula: C23H25Cl1N2
inchikey: JPPVTKZGOJUZKN-UHFFFAOYSA-N
norman_susdat_id: NS00031008
pubchem_cid: 170535
smiles: CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1c(Cl)cccc1
inchi:
InChI=1S/C23H25ClN2/c1-25(2)19-13-9-17(10-14-19)23(21-7-5-6-8-22(21)24)18-11-15-20(16-12-18)26(3)4/h5-16,23H,1-4H3


name: Sodium dodecyl 4-[(2-hydroxyethyl)amino]-4-oxosulphonatobutyrate
cas: 41588-58-3
dtxsid: DTXSID60961825
formula: C18H35NO7S
inchikey: IRCGYXDPGIAJEK-UHFFFAOYSA-M
norman_susdat_id: NS00056500
pubchem_cid: 162473
smiles: [Na+].O=C(NCCO)CC(C(=O)OCCCCCCCCCCCC)S(=O)(=O)[O-]
inchi:
InChI=1/C18H35NO7S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-26-18(22)16(27(23,24)25)15-17(21)19-12-13-20;/h16,20H,2-15H2,1H3,(H,19,21)(H,23,24,25);/q;+1/p-1


cas: 4159-77-7
formula: C20H4Cl4I4O5
inchikey: IICCLYANAQEHCI-UHFFFAOYSA-N
norman_susdat_id: NS00083451
smiles: Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c45)c1I
name:
4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one

inchi:
InChI=1/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H


name: Grapiprant
cas: 415903-37-6
dtxsid: DTXSID60194419
formula: C26H29N5O3S
inchikey: HZVLFTCYCLXTGV-UHFFFAOYSA-N
norman_susdat_id: NS00072230
pubchem_cid: 11677589
smiles: CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1
inchi:
InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)


name: Dimethyltetradecyl[3-(trimethoxysilyl)propyl]ammonium chloride
cas: 41591-87-1
dtxsid: DTXSID8041290
formula: C22H50NO3Si
inchikey: PHDAZHGCTGTQAS-UHFFFAOYSA-M
norman_susdat_id: NS00056987
pubchem_cid: 170538
smiles: [Cl-].O(C)[Si](OC)(OC)CCC[N+](C)(C)CCCCCCCCCCCCCC
inchi:
InChI=1/C22H50NO3Si.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2,3)21-19-22-27(24-4,25-5)26-6;/h7-22H2,1-6H3;1H/q+1;/p-1


name: 5-oxo-DL-proline, compound with ethyl N2-myristoyl-L-argininate (1:1)
cas: 41594-90-5
dtxsid: DTXSID70961831
formula: C22H44N4O3
inchikey: PZYZNWYVBGZODW-QFHLMETQSA-N
norman_susdat_id: NS00056988
pubchem_cid: NA
smiles: O=C(NC(C(=O)OCC)CCCNC(=N)N)CCCCCCCCCCCCC.O=C1NC(C(=O)O)CC1
inchi:
InChI=1/C22H44N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29-4-2)16-15-18-25-22(23)24;7-4-2-1-3(6-4)5(8)9/h19H,3-18H2,1-2H3,(H,26,27)(H4,23,24,25);3H,1-2H2,(H,6,7)(H,8,9)


name: Prostaglandin D2
cas: 41598-07-6
chebiid: CHEBI:15555
dtxsid: DTXSID30897162
formula: C20H32O5
inchikey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
norman_susdat_id: NS00073037
pubchem_cid: 448457
smiles: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=CCCCC(=O)O
inchi:
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1


name: 3-Ethyl-3-phenylglutaric acid
cas: 4160-93-4
chemspiderid: 70211
dtxsid: DTXSID10194429
formula: C13H16O4
inchikey: QGUKASLBZHWGCO-UHFFFAOYSA-N
norman_susdat_id: NS00031019
pubchem_cid: 77815
smiles: CCC(CC(=O)O)(CC(=O)O)c1ccccc1
inchi:
InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)


name: 3-Phenyl-3-propylglutaric acid
cas: 4160-94-5
chemspiderid: 70212
dtxsid: DTXSID20194430
formula: C14H18O4
inchikey: VVYCAUXALDXXBS-UHFFFAOYSA-N
norman_susdat_id: NS00031020
pubchem_cid: 77816
smiles: CCCC(CC(=O)O)(CC(=O)O)c1ccccc1
inchi:
InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)


name: 4-Acetamidophenyl nonafluorobutane-1-sulfonate
cas: 41605-57-6
dtxsid: DTXSID80896221
formula: C12H8F9NO4S
inchikey: XKJVCVNWVBTHFU-UHFFFAOYSA-N
norman_susdat_id: NS00111799
smiles: CC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C12H8F9NO4S/c1-6(23)22-7-2-4-8(5-3-7)26-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-5H,1H3,(H,22,23)


name: Quinolin-8-yl nonafluorobutane-1-sulfonate
cas: 41605-60-1
dtxsid: DTXSID40896166
formula: C13H6F9NO3S
inchikey: QXNCMHKRMJEHRR-UHFFFAOYSA-N
norman_susdat_id: NS00110426
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1cccc2cccnc12
inchi:
InChI=1S/C13H6F9NO3S/c14-10(15,12(18,19)20)11(16,17)13(21,22)27(24,25)26-8-5-1-3-7-4-2-6-23-9(7)8/h1-6H


name: N,N'-[ethylenebis(iminoethylene)]bis(2-cyanoacetamide) hydrochloride
cas: 41608-81-5
dtxsid: DTXSID8068331
formula: C12H20N6O2
inchikey: XHLORDQHHRSAAV-UHFFFAOYSA-N
norman_susdat_id: NS00057824
pubchem_cid: 162475
smiles: Cl.N#CCC(=O)NCCNCCNCCNC(=O)CC#N
inchi:
InChI=1/C12H20N6O2.ClH/c13-3-1-11(19)17-9-7-15-5-6-16-8-10-18-12(20)2-4-14;/h15-16H,1-2,5-10H2,(H,17,19)(H,18,20);1H


name: 9,10-Anthracenedione, 1,4-bis[(2-ethyl-6-methylphenyl)amino]-
cas: 41611-76-1
chemspiderid: 4954224
dtxsid: DTXSID6074623
formula: C32H30N2O2
inchikey: NPJJGMRERPXCSE-UHFFFAOYSA-N
norman_susdat_id: NS00004651
pubchem_cid: 6451771
smiles: CCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2C(=O)c3ccccc3C(=O)c12
inchi:
InChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3


name: 2-Naphthalenecarboxamide, 3-hydroxy-7-methoxy-N-phenyl-
cas: 41611-98-7
chemspiderid: 149104
dtxsid: DTXSID3068332
formula: C18H15N1O3
inchikey: NMOUGHCHKXXTRY-UHFFFAOYSA-N
norman_susdat_id: NS00031021
pubchem_cid: 170542
smiles: COc1cc2cc(C(=O)Nc3ccccc3)c(O)cc2cc1
inchi:
InChI=1S/C18H15NO3/c1-22-15-8-7-12-11-17(20)16(10-13(12)9-15)18(21)19-14-5-3-2-4-6-14/h2-11,20H,1H3,(H,19,21)


name: Tetrabromobisphenol A bis(2-hydroxyethyl) ether
cas: 4162-45-2
chemspiderid: 18949
dtxsid: DTXSID4038922
formula: C19H20Br4O4
inchikey: RVHUMFJSCJBNGS-UHFFFAOYSA-N
norman_susdat_id: NS00001291
pubchem_cid: 20113
smiles: CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1
inchi:
InChI=1S/C19H20Br4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3


name: 2-tert-Butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl acetate
cas: 41620-33-1
chemspiderid: NA
dtxsid: DTXSID50594924
formula: C25H34O3
inchikey: NJCYMDOCYOTTMU-UHFFFAOYSA-N
norman_susdat_id: NS00008170
pubchem_cid: 18539736
smiles: CC(=O)Oc1c(Cc2cc(C)cc(c2O)C(C)(C)C)cc(C)cc1C(C)(C)C
inchi:
InChI=1S/C25H34O3/c1-15-10-18(22(27)20(12-15)24(4,5)6)14-19-11-16(2)13-21(25(7,8)9)23(19)28-17(3)26/h10-13,27H,14H2,1-9H3


name: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one, compound with 2-aminoethanol (1:1)
cas: 41621-49-2
formula: C12H17NO2.C2H7NO
inchikey: MBRHNTMUYWQHMR-UHFFFAOYSA-N
norman_susdat_id: NS00088641
smiles: CC1=CC(=O)N(O)C(=C1)C2CCCCC2.NCCO
inchi:
InChI=1/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2


name: 4,5,6,7-Tetrachloro-3,3-bis(1-ethyl-2-methyl-1H-indol-3-yl)phthalide
cas: 41621-86-7
chemspiderid: 4954225
dtxsid: DTXSID30194441
formula: C30H24Cl4N2O2
inchikey: SMKHTHNACHYZIM-UHFFFAOYSA-N
norman_susdat_id: NS00031024
pubchem_cid: 6451772
smiles: CCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl)c1c(C)n(CC)c2c1cccc2
inchi:
InChI=1S/C30H24Cl4N2O2/c1-5-35-15(3)22(17-11-7-9-13-19(17)35)30(23-16(4)36(6-2)20-14-10-8-12-18(20)23)24-21(29(37)38-30)25(31)27(33)28(34)26(24)32/h7-14H,5-6H2,1-4H3


name: Acetamide, N-[5-[bis(2-methoxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)azo]phenyl]-
cas: 41622-04-2
chemspiderid: 149107
dtxsid: DTXSID3068334
formula: C21H23Br1N6O5
inchikey: IMTYOCTYFKYQBZ-UHFFFAOYSA-N
norman_susdat_id: NS00031025
pubchem_cid: 170545
smiles: COCCN(CCOC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]
inchi:
InChI=1S/C21H23BrN6O5/c1-14(29)24-20-12-16(27(6-8-32-2)7-9-33-3)4-5-19(20)25-26-21-15(13-23)10-17(28(30)31)11-18(21)22/h4-5,10-12H,6-9H2,1-3H3,(H,24,29)/b26-25+


name: 17-(cyclopropylmethyl)morphinan-3-ol
cas: 4163-15-9
dtxsid: DTXSID50878519
formula: C20H27NO
inchikey: NLBUEDSBXVNAPB-DFQSSKMNSA-N
norman_susdat_id: NS00049758
pubchem_cid: 5359966
smiles: OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4CCCC3
inchi:
InChI=1/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2


name: ß-D-galactose pentaacetate
cas: 4163-60-4
formula: C16H22O11
inchikey: LPTITAGPBXDDGR-LYYZXLFJSA-N
norman_susdat_id: NS00083481
smiles: O=C(C)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
inchi:
InChI=1/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3


cas: 41637-38-1
formula: C23H24O4
norman_susdat_id: NS00101637
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[(1-methylethylidene)di-4,1-phenylene]bis[.omega.-[(2-methyl-1-oxo-2-propenyl)oxy]-


name: Dipropylene glycol diglycidyl ether
cas: 41638-13-5
chemspiderid: 2298915
dtxsid: DTXSID6052085
formula: C12H22O5
inchikey: UCLPDTOWSOHLJX-UHFFFAOYSA-N
norman_susdat_id: NS00020197
pubchem_cid: 3034475
smiles: CC(COCC(C)OCC1CO1)OCC1CO1
inchi:
InChI=1S/C12H22O5/c1-9(14-5-11-7-16-11)3-13-4-10(2)15-6-12-8-17-12/h9-12H,3-8H2,1-2H3/t9-,10-,11-,12+/m0/s1


name: Acetamide, N-[2-[(2,6-dicyano-4-nitrophenyl)azo]-5-(diethylamino)phenyl]-
cas: 41642-51-7
chemspiderid: 142315
dtxsid: DTXSID8068335
formula: C20H19N7O3
inchikey: LEGWLJGBFZBZSC-UHFFFAOYSA-N
norman_susdat_id: NS00019813
pubchem_cid: 162043
smiles: CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1C#N)[N+](=O)[O-])C#N
inchi:
InChI=1S/C20H19N7O3/c1-4-26(5-2)16-6-7-18(19(10-16)23-13(3)28)24-25-20-14(11-21)8-17(27(29)30)9-15(20)12-22/h6-10H,4-5H2,1-3H3,(H,23,28)/b25-24+


name: Phenol, 4,4'-[(2,4,6-trimethyl-1,3-phenylene)bis(methylene)]bis[2,6-bis(1,1-dimethylethyl)-
cas: 41642-52-8
dtxsid: DTXSID3068336
formula: C39H56O2
inchikey: RHIVSELDHMBPHG-UHFFFAOYSA-N
norman_susdat_id: NS00066884
smiles: CC1=CC(C)=C(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)=C1CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
inchi:
InChI=1S/C39H56O2/c1-23-16-24(2)29(18-27-21-32(38(10,11)12)35(41)33(22-27)39(13,14)15)25(3)28(23)17-26-19-30(36(4,5)6)34(40)31(20-26)37(7,8)9/h16,19-22,40-41H,17-18H2,1-15H3


name: Sodium 2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulphonate
cas: 41642-95-9
dtxsid: DTXSID8068337
formula: C9H7Cl2N5O3S
inchikey: HULKAUGXHGFZSY-UHFFFAOYSA-M
norman_susdat_id: NS00056977
pubchem_cid: 170550
smiles: [Na+].O=S(=O)([O-])C1=CC=C(C=C1N)NC=2N=C(Cl)N=C(Cl)N2
inchi:
InChI=1/C9H7Cl2N5O3S.Na/c10-7-14-8(11)16-9(15-7)13-4-1-2-6(5(12)3-4)20(17,18)19;/h1-3H,12H2,(H,17,18,19)(H,13,14,15,16);/q;+1/p-1


name: 2-nonyldecanedioic acid
cas: 4165-02-0
dtxsid: DTXSID90961873
formula: C19H36O4
inchikey: WDHJMKYIJWJQLY-UHFFFAOYSA-N
norman_susdat_id: NS00049120
pubchem_cid: 77822
smiles: O=C(O)CCCCCCCC(C(=O)O)CCCCCCCCC
inchi:
InChI=1/C19H36O4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)(H,22,23)


name: 1-(4,6-diethoxy-1,3,5-triazin-2-yl)-1-methylpiperidinium tetrafluoroborate
cas: 41654-51-7
dtxsid: DTXSID20194475
formula: C13H23N4O2
inchikey: ZTVOUYKTAOUVJH-UHFFFAOYSA-N
norman_susdat_id: NS00056545
pubchem_cid: 20841627
smiles: F[B-](F)(F)F.N=1C(=NC(=NC1OCC)[N+]2(C)CCCCC2)OCC
inchi:
InChI=1/C13H23N4O2.BF4/c1-4-18-12-14-11(15-13(16-12)19-5-2)17(3)9-7-6-8-10-17;2-1(3,4)5/h4-10H2,1-3H3;/q+1;-1


name: Isostearyl isostearate
cas: 41669-30-1
chemspiderid: 142320
dtxsid: DTXSID3068338
formula: C36H72O2
inchikey: ABEXEQSGABRUHS-UHFFFAOYSA-N
norman_susdat_id: NS00004955
pubchem_cid: 162048
smiles: CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
inchi:
InChI=1S/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3


name: Tris(2-hydroxyethyl)ammonium myristate
cas: 41669-40-3
formula: C14H28O2.C6H15NO3
inchikey: IHUMNXSBUOIDQI-UHFFFAOYSA-N
norman_susdat_id: NS00088400
smiles: CCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C14H28O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;8-4-1-7(2-5-9)3-6-10/h2-13H2,1H3,(H,15,16);8-10H,1-6H2


name: 9,10,12,13,15,16-hexabromooctadecanoic acid
cas: 4167-08-2
dtxsid: DTXSID30961892
formula: C18H30Br6O2
inchikey: XIVWIZLTAYDHDS-UHFFFAOYSA-N
norman_susdat_id: NS00049094
pubchem_cid: 95653
smiles: O=C(O)CCCCCCCC(Br)C(Br)CC(Br)C(Br)CC(Br)C(Br)CC
inchi:
InChI=1/C18H30Br6O2/c1-2-12(19)14(21)10-16(23)17(24)11-15(22)13(20)8-6-4-3-5-7-9-18(25)26/h12-17H,2-11H2,1H3,(H,25,26)


name: Sodium O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-D-tyrosinate
cas: 41670-36-4
formula: C15H12I3NO4.Na
inchikey: SBXXSUDPJJJJLC-UTONKHPSSA-M
norman_susdat_id: NS00088401
smiles: [Na+].N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]
inchi:
InChI=1/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1


name: L-Proline, 1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-, (4R)-
cas: 41672-81-5
chemspiderid: 149115
dtxsid: DTXSID60885734
formula: C37H69N1O5
inchikey: QZLXCFQVOCEKSX-NOCHOARKSA-N
norman_susdat_id: NS00008530
pubchem_cid: 170556
smiles: CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](N(C1)C(=O)CCCCCCCCCCCCCCC)C(O)=O
inchi:
InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m1/s1


name: Sodium 2â€[(perfluorooctyl)oxy]benzeneâ€1â€sulfonate
cas: 41674-07-1
chemspiderid: NA
dtxsid: DTXSID80880443
formula: C14H5F17O4S1
inchikey: QKCQLSFDZNOFEF-UHFFFAOYSA-M
norman_susdat_id: NS00019065
pubchem_cid: 101317562
smiles: [Na+].[O-]S(=O)(=O)C1=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CC=C1
inchi:
InChI=1S/C14H5F17O4S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35-5-3-1-2-4-6(5)36(32,33)34/h1-4H,(H,32,33,34)


name: 1-(2-Chloroanilino)-9-hydroxy-2-methyl-1H-naphth(1,2-d)imidazole-7-sulphonic acid
cas: 41680-50-6
chemspiderid: 4954234
dtxsid: DTXSID20194495
formula: C18H14Cl1N3O4S1
inchikey: KQQXSLCPNZSEDY-UHFFFAOYSA-N
norman_susdat_id: NS00031035
pubchem_cid: 6451781
smiles: Cc1nc2ccc3cc(cc(O)c3c2n1Nc1ccccc1Cl)S(=O)(=O)O
inchi:
InChI=1S/C18H14ClN3O4S/c1-10-20-15-7-6-11-8-12(27(24,25)26)9-16(23)17(11)18(15)22(10)21-14-5-3-2-4-13(14)19/h2-9,21,23H,1H3,(H,24,25,26)


name: 2,5-Bis[p-chloroanilino]terephthalic acid
cas: 41680-76-6
chemspiderid: 149116
dtxsid: DTXSID2068341
formula: C20H14Cl2N2O4
inchikey: LVTSHUZPPLHMEB-UHFFFAOYSA-N
norman_susdat_id: NS00031036
pubchem_cid: 170557
smiles: OC(=O)c1cc(Nc2ccc(Cl)cc2)c(cc1Nc1ccc(Cl)cc1)C(=O)O
inchi:
InChI=1S/C20H14Cl2N2O4/c21-11-1-5-13(6-2-11)23-17-9-16(20(27)28)18(10-15(17)19(25)26)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26)(H,27,28)


name: 3-ethyl-2-[2-(N-phenylacetamido)vinyl]-4,5-dihydrothiazolium iodide
cas: 41682-04-6
dtxsid: DTXSID20885735
formula: C15H19N2OS
inchikey: VPADIEOURGCMDP-UHFFFAOYSA-M
norman_susdat_id: NS00057878
pubchem_cid: NA
smiles: [I-].O=C(N(C=CC=1SCC[N+]1CC)C=2C=CC=CC2)C
inchi:
InChI=1/C15H19N2OS.HI/c1-3-16-11-12-19-15(16)9-10-17(13(2)18)14-7-5-4-6-8-14;/h4-10H,3,11-12H2,1-2H3;1H/q+1;/p-1


name: CTK1D5419
cas: 41691-92-3
chemspiderid: 4446209
dtxsid: DTXSID40390593
formula: C22H34O4
inchikey: MOTPSJUHMGPRFZ-QEJIITRLSA-N
norman_susdat_id: NS00017064
pubchem_cid: 5283083
smiles: CCCCC(C)(C)C(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O
inchi:
InChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1


name: 16,16-Dimethyl prostaglandin A1
cas: 41692-24-4
chebiid: CHEBI:156175
chemspiderid: 4436580
formula: C22H36O4
inchikey: CTQQHQGBBMYJPT-DZFVFWAGSA-N
norman_susdat_id: NS00017063
pubchem_cid: 5271806
smiles: CCCCC(C)(C)C(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O
inchi:
InChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)/b15-13+/t17-,18-,20-/m1/s1


name: 1-(triphenylphosphoranylidene)octan-2-one
cas: 41692-90-4
dtxsid: DTXSID00194498
formula: C26H29OP
inchikey: HENGQDHJJRVEDZ-UHFFFAOYSA-N
norman_susdat_id: NS00056547
pubchem_cid: 3016294
smiles: O=C(C=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)CCCCCC
inchi:
InChI=1/C26H29OP/c1-2-3-4-8-15-23(27)22-28(24-16-9-5-10-17-24,25-18-11-6-12-19-25)26-20-13-7-14-21-26/h5-7,9-14,16-22H,2-4,8,15H2,1H3


name: 2,2'-(octahydro-4,7-methano-1H-indenediyl)bis[6-tert-butyl-p-cresol]
cas: 41699-00-7
dtxsid: DTXSID10866058
formula: C32H44O2
inchikey: ONZURRLDIFNDKR-UHFFFAOYSA-N
norman_susdat_id: NS00057879
pubchem_cid: 21124884
smiles: OC=1C(=CC(=CC1C2(C=3C=C(C=C(C3O)C(C)(C)C)C)CCC4C5CCC(C5)C42)C)C(C)(C)C
inchi:
InChI=1/C32H44O2/c1-18-13-23(30(3,4)5)28(33)25(15-18)32(12-11-22-20-9-10-21(17-20)27(22)32)26-16-19(2)14-24(29(26)34)31(6,7)8/h13-16,20-22,27,33-34H,9-12,17H2,1-8H3


cas: 41708-91-2
chebiid: CHEBI:28898
formula: C20H29N10O22P5
inchikey: OIMACDRJUANHTJ-XPWFQUROSA-N
norman_susdat_id: NS00073119
pubchem_cid: 440210
name:
{[5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

inchi:
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

smiles:
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O


cas: 41709-76-6
dtxsid: DTXSID7068344
formula: C46H30Cl2N6O4
inchikey: XJYCALFJFALYAH-UHFFFAOYSA-N
norman_susdat_id: NS00057880
pubchem_cid: NA
name:
4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[3-hydroxy-N-phenylnaphthalene-2-carboxamide]

inchi:
InChI=1/C46H30Cl2N6O4/c47-37-25-27(19-21-39(37)51-53-41-33-17-9-7-11-29(33)23-35(43(41)55)45(57)49-31-13-3-1-4-14-31)28-20-22-40(38(48)26-28)52-54-42-34-18-10-8-12-30(34)24-36(44(42)56)46(58)50-32-15-5-2-6-16-32/h1-26,55-56H,(H,49,57)(H,50,58)

smiles:
O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4Cl)C5=CC=C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC=8C=CC=CC8)C(Cl)=C5)=C2O


name: 2,2-Bis(4-hydroxyphenyl)-n-heptane
cas: 41709-94-8
chemspiderid: 10699999
formula: C19H24O2
inchikey: XHQYAMKBTLODDV-UHFFFAOYSA-N
norman_susdat_id: NS00002153
pubchem_cid: 18534506
smiles: CCCCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
inchi:
InChI=1S/C19H24O2/c1-3-4-5-14-19(2,15-6-10-17(20)11-7-15)16-8-12-18(21)13-9-16/h6-13,20-21H,3-5,14H2,1-2H3


name: Oxydiethylene hexanoate
cas: 41710-01-4
formula: C28H50O9
inchikey: CSMJPBBIGYRWMV-UHFFFAOYSA-N
norman_susdat_id: NS00057881
pubchem_cid: NA
smiles: O=C(OCC(OC(=O)CCCCC)OC(OC(=O)CCCCC)COC(=O)CCCCC)CCCCC
inchi:
InChI=1/C28H50O9/c1-5-9-13-17-23(29)33-21-27(35-25(31)19-15-11-7-3)37-28(36-26(32)20-16-12-8-4)22-34-24(30)18-14-10-6-2/h27-28H,5-22H2,1-4H3


name: Benzenamine, 2-(tetradecyloxy)-
cas: 41710-89-8
chemspiderid: 104576
dtxsid: DTXSID2068345
formula: C20H35N1O1
inchikey: IXZBAJOADDIGIP-UHFFFAOYSA-N
norman_susdat_id: NS00031041
pubchem_cid: 117021
smiles: CCCCCCCCCCCCCCOc1c(N)cccc1
inchi:
InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21/h13-14,16-17H,2-12,15,18,21H2,1H3


name: (5a,6ß)-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan
cas: 41714-53-8
dtxsid: DTXSID90961919
formula: C19H25NO3
inchikey: RVJQWONQPCTLDL-MKUCUKIISA-N
norman_susdat_id: NS00057882
pubchem_cid: 20833250
smiles: O(C1=CC=C2C3=C1OC4C(OC)CCC5C(N(C)CCC345)C2)C
inchi:
InChI=1/C19H25NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6,12-13,15,18H,5,7-10H2,1-3H3


name: 4,4'-(2,4,8,10-tetraoxaspiro[5.5]undecane-3,9-diyl)bis[2,6-di-tert-butylphenol]
cas: 41715-24-6
dtxsid: DTXSID7068346
formula: C35H52O6
inchikey: PWIVQRVFDLNJPF-UHFFFAOYSA-N
norman_susdat_id: NS00057056
pubchem_cid: 170566
smiles: OC=1C(=CC(=CC1C(C)(C)C)C2OCC3(CO2)COC(OC3)C=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C(C)(C)C
inchi:
InChI=1/C35H52O6/c1-31(2,3)23-13-21(14-24(27(23)36)32(4,5)6)29-38-17-35(18-39-29)19-40-30(41-20-35)22-15-25(33(7,8)9)28(37)26(16-22)34(10,11)12/h13-16,29-30,36-37H,17-20H2,1-12H3


name: 2-[2-(acetylphenylamino)vinyl]-3-ethyl-5,6-dimethylbenzoxazolium iodide
cas: 41729-43-5
dtxsid: DTXSID40885737
formula: C21H23N2O2
inchikey: ZXWXLKDCEHARTI-UHFFFAOYSA-M
norman_susdat_id: NS00057012
pubchem_cid: NA
smiles: [I-].O=C(N(C=CC=1OC=2C=C(C(=CC2[N+]1CC)C)C)C=3C=CC=CC3)C
inchi:
InChI=1/C21H23N2O2.HI/c1-5-22-19-13-15(2)16(3)14-20(19)25-21(22)11-12-23(17(4)24)18-9-7-6-8-10-18;/h6-14H,5H2,1-4H3;1H/q+1;/p-1


name: Sodium 5-(aminosulphonyl)-4-chloro-2-(furan-2-ylmethyl)anthranilate
cas: 41733-55-5
dtxsid: DTXSID90194528
formula: C12H13ClN2O5S
inchikey: VYGOAFQTEKZZFF-UHFFFAOYSA-M
norman_susdat_id: NS00057013
pubchem_cid: NA
smiles: [Na+].O=C([O-])C1C=C(C(Cl)=CC1(N)CC=2OC=CC2)S(=O)(=O)N
inchi:
InChI=1/C12H13ClN2O5S.Na/c13-9-6-12(14,5-7-2-1-3-20-7)8(11(16)17)4-10(9)21(15,18)19;/h1-4,6,8H,5,14H2,(H,16,17)(H2,15,18,19);/q;+1/p-1


cas: 4174-09-8
dtxsid: DTXSID8063333
formula: C21H18N4O2
inchikey: PHCPNSHHXUOXSD-UHFFFAOYSA-N
norman_susdat_id: NS00049138
pubchem_cid: NA
smiles: O=C1C(=CC2=C(O)N(N=C2C)C=3C=CC=CC3)C(=NN1C=4C=CC=CC4)C
name:
2,4-dihydro-4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-methyl-2-phenyl-3H-pyrazol-3-one

inchi:
InChI=1/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,26H,1-2H3


name: Ferutinin
cas: 41743-44-6
chemspiderid: 314817
formula: C22H30O4
inchikey: CYSHNJQMYORNJI-YUVXSKOASA-N
norman_susdat_id: NS00018044
pubchem_cid: 354654
smiles: CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C
inchi:
InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1


name: D-(-)-Sulbenicillin
cas: 41744-40-5
chemspiderid: 16736045
dtxsid: DTXSID90873381
formula: C16H18N2O7S2
inchikey: JETQIUPBHQNHNZ-NJBDSQKTSA-N
norman_susdat_id: NS00011620
pubchem_cid: 20055036
smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)O)C
inchi:
InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1


name: Sodium (S)-4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]benzoate
cas: 41748-47-4
formula: C23H20N2O5.Na
inchikey: HEJYVLSWQWPKPQ-BDQAORGHSA-M
norman_susdat_id: NS00088688
smiles: [Na+].Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)Nc3ccc(cc3)C(=O)[O-])cc1
inchi:
InChI=1/C23H20N2O5.Na/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30;/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30);/q;+1/p-1


name: Benzenediazonium, 2,5-diethoxy-4-[(4-methylphenyl)thio]-, tetrafluoroborate(1-)
cas: 41749-18-2
chemspiderid: 149124
dtxsid: DTXSID7068348
formula: C17H19N2O2S1
inchikey: AODYSPVOHILJJE-UHFFFAOYSA-N
norman_susdat_id: NS00031046
pubchem_cid: 170571
smiles: F[B-](F)(F)F.CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+]#N
inchi:
InChI=1S/C17H19N2O2S/c1-4-20-15-11-17(16(21-5-2)10-14(15)19-18)22-13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3/q+1


name: 4-Octyldiphenylamine
cas: 4175-37-5
chemspiderid: 55271
dtxsid: DTXSID3063334
formula: C20H27N1
inchikey: DMLLDZGHGNLZNW-UHFFFAOYSA-N
norman_susdat_id: NS00019985
pubchem_cid: 61335
smiles: CCCCCCCCc1ccc(Nc2ccccc2)cc1
inchi:
InChI=1S/C20H27N/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21-19-12-9-7-10-13-19/h7,9-10,12-17,21H,2-6,8,11H2,1H3


name: 9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester
cas: 4175-47-7
chemspiderid: 4938754
formula: C19H32O2
inchikey: KOJYENXGDXRGDK-ZUGARUELSA-N
norman_susdat_id: NS00018683
pubchem_cid: 21718552
smiles: CCCCC=CC=CC=CCCCCCCCC(=O)OC
inchi:
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10-


name: Ginsenoside Rb1
cas: 41753-43-9
chebiid: CHEBI:67989
chemspiderid: 65924
formula: C54H92O23
inchikey: GZYPWOGIYAIIPV-JBDTYSNRSA-N
norman_susdat_id: NS00018294
pubchem_cid: 9898279
inchi:
InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1

smiles:
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C


name: (R)-(ß-D-glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile
cas: 41753-54-2
dtxsid: DTXSID10961956
formula: C14H17NO7
inchikey: KCVXNPDAHDGXFD-GMDXDWKASA-N
norman_susdat_id: NS00056599
pubchem_cid: 92323
smiles: N#CC(OC1OC(CO)C(O)C(O)C1O)C=2C=CC=C(O)C2
inchi:
InChI=1/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2


name: Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl cinnamate
cas: 41755-67-3
formula: C19H24O2
inchikey: ACTRLDZRLKIJEH-YWDJBNJMSA-N
norman_susdat_id: NS00088662
smiles: CC1(C)[C@H]2CC[C@]1(C)[C@H](C2)OC(=O)\C=C\c3ccccc3
inchi:
InChI=1/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3


name: L-Cystine, N,N'-bis(1-oxooctyl)-
cas: 41760-23-0
chemspiderid: 149125
dtxsid: DTXSID10885845
formula: C22H40N2O6S2
inchikey: IEXQFIQEVJTLIE-UHFFFAOYSA-N
norman_susdat_id: NS00013572
pubchem_cid: 23103734
smiles: CCCCCCCC(=O)N[C@@H](CSSCC(NC(=O)CCCCCCC)C(O)=O)C(O)=O
inchi:
InChI=1S/C22H40N2O6S2/c1-3-5-7-9-11-13-19(25)23-17(21(27)28)15-31-32-16-18(22(29)30)24-20(26)14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18?/m0/s1


name: Fluocortin butyl
cas: 41767-29-7
chemspiderid: 10618564
dtxsid: DTXSID60194590
formula: C26H35F1O5
inchikey: XWTIDFOGTCVGQB-UHFFFAOYSA-N
norman_susdat_id: NS00003327
pubchem_cid: 21872759
smiles: CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C
inchi:
InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3


cas: 417715-98-1
dtxsid: DTXSID40897517
formula: C44H36F34N2O2
inchikey: JLYAJKMTSYBUFR-KMZYWPSVNA-N
norman_susdat_id: NS00110499
name:
Phenol, 2,2'-[(1R,2R)-1,2-cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[6-(1,1-dimethylethyl)-4-(heptadecafluorooctyl)-

inchi:
InChI=1/C44H36F34N2O2/c1-27(2,3)21-13-19(29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)11-17(25(21)81)15-79-23-9-7-8-10-24(23)80-16-18-12-20(14-22(26(18)82)28(4,5)6)30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h11-16,23-24,81-82H,7-10H2,1-6H3/b79-15+,80-16+/t23-,24?/s2

smiles:
CC(C)(C)C1=CC(=CC(C=NC2CCCC[C@H]2N=CC2=C(O)C(=CC(=C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)=C1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Lenvatinib
cas: 417716-92-8
chebiid: CHEBI:85994
dtxsid: DTXSID50194605
formula: C21H19ClN4O4
inchikey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
norman_susdat_id: NS00069283
pubchem_cid: 9823820
smiles: COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
inchi:
InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)


name: Sodium dioctyldithiocarbamate
cas: 41776-15-2
dtxsid: DTXSID1074048
formula: C17H35NS2
inchikey: LAHATCIHENQQOP-UHFFFAOYSA-M
norman_susdat_id: NS00056600
pubchem_cid: 162488
smiles: [Na+].S=C([S-])N(CCCCCCCC)CCCCCCCC
inchi:
InChI=1/C17H35NS2.Na/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);/q;+1/p-1


name: (S)-2-amino-4-methyl-N-(4-nitrophenyl)valeramide
cas: 4178-93-2
dtxsid: DTXSID00883739
formula: C12H18N3O3
inchikey: AXZJHDNQDSVIDR-NSHDSACASA-N
norman_susdat_id: NS00049139
pubchem_cid: 2733285
smiles: O=C(NC1=CC=C(C=C1)[N+](=O)[O-])C(N)CC(C)C
inchi:
InChI=1/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)


name: Diethyl (1-naphthylmethyl)tetrahydrofurfurylmalonate
cas: 41790-27-6
dtxsid: DTXSID60961986
formula: C23H28O5
inchikey: XGSMOSALSJBVLR-UHFFFAOYSA-N
norman_susdat_id: NS00057037
pubchem_cid: 14374334
smiles: O=C(OCC)C(C(=O)OCC)(CC1=CC=CC=2C=CC=CC21)CC3OCCC3
inchi:
InChI=1/C23H28O5/c1-3-26-21(24)23(22(25)27-4-2,16-19-12-8-14-28-19)15-18-11-7-10-17-9-5-6-13-20(17)18/h5-7,9-11,13,19H,3-4,8,12,14-16H2,1-2H3


name: 1H,1H,9H-Perfluorononyl acrylate
cas: 4180-26-1
chemspiderid: 96745
dtxsid: DTXSID00194615
formula: C12H6F16O2
inchikey: QXDKTLFTMZTCKT-UHFFFAOYSA-N
norman_susdat_id: NS00011190
pubchem_cid: 107516
smiles: C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C=C)=O
inchi:
InChI=1S/C12H6F16O2/c1-2-4(29)30-3-6(15,16)8(19,20)10(23,24)12(27,28)11(25,26)9(21,22)7(17,18)5(13)14/h2,5H,1,3H2


name: AH 8529
cas: 41805-00-9
chemspiderid: 15450514
formula: C16H23Cl1N2O1
inchikey: NROYLFLWMSYSMA-UHFFFAOYSA-N
norman_susdat_id: NS00018230
pubchem_cid: 17010728
smiles: CN(C)C1(CCCCC1)CNC(=O)C2=CC=C(C=C2)Cl
inchi:
InChI=1S/C16H23ClN2O/c1-19(2)16(10-4-3-5-11-16)12-18-15(20)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,18,20)


name: Tetracontane
cas: 4181-95-7
dtxsid: DTXSID2063341
formula: C40H82
inchikey: KUPLEGDPSCCPJI-UHFFFAOYSA-N
norman_susdat_id: NS00049183
pubchem_cid: 20149
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3


name: N,N,N',N'-tetrakis[4-(dibutylamino)phenyl]benzene-1,4-diamine
cas: 4182-80-3
formula: C62H92N6
inchikey: GVNSFLFOZIYBPH-UHFFFAOYSA-N
norman_susdat_id: NS00083843
inchi:
InChI=1/C62H92N6/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8/h25-44H,9-24,45-52H2,1-8H3

smiles:
CCCCN(CCCC)c1ccc(cc1)N(c2ccc(cc2)N(CCCC)CCCC)c3ccc(cc3)N(c4ccc(cc4)N(CCCC)CCCC)c5ccc(cc5)N(CCCC)CCCC


name: 5,9-diaminobenzo[a]phenoxazin-7-ium perchlorate
cas: 41830-80-2
chebiid: CHEBI:51943
dtxsid: DTXSID50885849
formula: C16H12N3O
inchikey: RFCOMIQECDVVNK-UHFFFAOYSA-M
norman_susdat_id: NS00057100
pubchem_cid: NA
smiles: O=Cl(=O)(=O)[O-].N=1C=2C=CC(N)=CC2[O+]=C3C=C(N)C=4C=CC=CC4C13
inchi:
InChI=1/C16H12N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8H,17-18H2;(H,2,3,4,5)/q+1;/p-1


name: Benzamide, p-chloro-N-(2-(p-hydroxyphenyl)ethyl)-
cas: 41859-57-8
chemspiderid: 171576
dtxsid: DTXSID80194653
formula: C15H14Cl1N1O2
inchikey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
norman_susdat_id: NS00014514
pubchem_cid: 198234
smiles: OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1
inchi:
InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)


name: Bezafibrate
cas: 41859-67-0
chebiid: CHEBI:47612
chemspiderid: 35728
dtxsid: DTXSID3029869
formula: C19H20Cl1N1O4
inchikey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
norman_susdat_id: NS00000219
pubchem_cid: 39042
smiles: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
eea_notation: CAS_41859-67-0
inchi:
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)


name: 2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
cas: 418754-07-1
chemspiderid: NA
dtxsid: DTXSID00610340
formula: C15H28O3S1
inchikey: ZBJLNUHXTGBBHN-UHFFFAOYSA-N
norman_susdat_id: NS00022167
pubchem_cid: 21049669
smiles: CCCCC(CC)COC(=O)CSC1CCCCO1
inchi:
InChI=1S/C15H28O3S/c1-3-5-8-13(4-2)11-18-14(16)12-19-15-9-6-7-10-17-15/h13,15H,3-12H2,1-2H3/t13-,15-/m1/s1


name: Norbenzoylecgonine
cas: 41889-45-6
formula: C15H17NO4
inchikey: CMYJDRSCSOXYHG-QNWHQSFQSA-N
norman_susdat_id: NS00096413
smiles: C1CC2C(C(CC1N2)OC(=O)C3=CC=CC=C3)C(=O)O
inchi:
InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1


name: (3-chloro-2-hydroxypropyl)dodecyldimethylammonium chloride
cas: 41892-01-7
dtxsid: DTXSID40885853
formula: C17H37ClNO
inchikey: JTTBZVHEXMQSMM-UHFFFAOYSA-M
norman_susdat_id: NS00057490
pubchem_cid: 39044
smiles: [Cl-].ClCC(O)C[N+](C)(C)CCCCCCCCCCCC
inchi:
InChI=1/C17H37ClNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)16-17(20)15-18;/h17,20H,4-16H2,1-3H3;1H/q+1;/p-1


name: 1,3-dimethyl-1-(2-methyl-2-phenylpropyl)-3-phenylindan
cas: 41906-71-2
dtxsid: DTXSID00885854
formula: C27H30
inchikey: UXZZHVLZNFQJMN-UHFFFAOYSA-N
norman_susdat_id: NS00057491
pubchem_cid: 170585
smiles: C=1C=CC(=CC1)C2(C=3C=CC=CC3C(C)(C2)CC(C=4C=CC=CC4)(C)C)C
inchi:
InChI=1/C27H30/c1-25(2,21-13-7-5-8-14-21)19-26(3)20-27(4,22-15-9-6-10-16-22)24-18-12-11-17-23(24)26/h5-18H,19-20H2,1-4H3


name: Bis(benzyltrimethylammonium) hexachloroplatinate(2-)
cas: 41909-89-1
formula: C10H16N.1/2Cl6Pt
inchikey: YUGJAYQQUPGLGU-UHFFFAOYSA-H
norman_susdat_id: NS00088494
smiles: C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc2ccccc2.Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl
inchi:
InChI=1/2C10H16N.6ClH.Pt/c2*1-11(2,3)9-10-7-5-4-6-8-10;;;;;;;/h2*4-8H,9H2,1-3H3;6*1H;/q2*+1;;;;;;;+4/p-6/r2C10H16N.Cl6Pt/c2*1-11(2,3)9-10-7-5-4-6-8-10;1-7(2,3,4,5)6/h2*4-8H,9H2,1-3H3;/q2*+1;-2


name: N-(tert-butoxycarbonyl)-3-phenyl-L-alanine, compound with dicyclohexylamine (1:1)
cas: 4192-12-5
dtxsid: DTXSID80884042
formula: C14H19NO4
inchikey: JMICVVJOIDXBJR-MERQFXBCSA-N
norman_susdat_id: NS00048979
pubchem_cid: 77856
smiles: O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=CC1.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C14H19NO4.C12H23N/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);11-13H,1-10H2


name: O-(4-hydroxy-3,5-diiodophenyl)-L-tyrosine
cas: 4192-14-7
dtxsid: DTXSID80962051
formula: C15H13I2NO4
inchikey: LROTZSUGDZPWDN-ZDUSSCGKSA-N
norman_susdat_id: NS00048257
pubchem_cid: NA
smiles: O=C(O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C=C1
inchi:
InChI=1/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)


name: (2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane
cas: 41925-33-1
chemspiderid: 2056559
dtxsid: DTXSID60880421
formula: C12H5F19O1
inchikey: ZFJPGQQBBNLQOX-UHFFFAOYSA-N
norman_susdat_id: NS00011210
pubchem_cid: 2776238
smiles: C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1CO1
inchi:
InChI=1S/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2


name: Decanoic acid, tetradecyl ester
cas: 41927-69-9
chemspiderid: 149139
dtxsid: DTXSID1068356
formula: C24H48O2
inchikey: PVJXQWMBHUOOCK-UHFFFAOYSA-N
norman_susdat_id: NS00031069
pubchem_cid: 170587
smiles: CCCCCCCCCCCCCCOC(=O)CCCCCCCCC
inchi:
InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-26-24(25)22-20-18-16-10-8-6-4-2/h3-23H2,1-2H3


name: Tetradecanoic acid, decyl ester
cas: 41927-71-3
chemspiderid: 149140
dtxsid: DTXSID6068357
formula: C24H48O2
inchikey: BOUIEBMBWBCUPB-UHFFFAOYSA-N
norman_susdat_id: NS00013551
pubchem_cid: 170588
smiles: CCCCCCCCCCCCCC(=O)OCCCCCCCCCC
inchi:
InChI=1S/C24H48O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24(25)26-23-21-19-17-12-10-8-6-4-2/h3-23H2,1-2H3


cas: 41928-09-0
formula: C29H44O2
norman_susdat_id: NS00101212
name:
Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[methylenebis[4-(1,1,3,3-tetramethylbutyl)-2,1-phenylene]]bis[.omega.-hydroxy-


cas: 4193-55-9
chebiid: CHEBI:50011
inchikey: YJHDFAAFYNRKQE-UHFFFAOYSA-L
norman_susdat_id: NS00078319
name:
disodium 4,4'-bis[6-anilino-[4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

smiles:
[Na+].[Na+].OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(CCO)CCO)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1


name: 3-[4-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazinyl]propyl decanoate
cas: 41931-86-6
dtxsid: DTXSID70962065
formula: C32H46N2O2S2
inchikey: SUVSVBSQNAUQJU-UHFFFAOYSA-N
norman_susdat_id: NS00056198
pubchem_cid: 93233
smiles: O=C(OCCCN1CCN(CC1)C2C3=CC(SC)=CC=C3SC=4C=CC=CC4C2)CCCCCCCCC
inchi:
InChI=1/C32H46N2O2S2/c1-3-4-5-6-7-8-9-15-32(35)36-23-12-18-33-19-21-34(22-20-33)29-24-26-13-10-11-14-30(26)38-31-17-16-27(37-2)25-28(29)31/h10-11,13-14,16-17,25,29H,3-9,12,15,18-24H2,1-2H3


name: Bis(2-phenoxyethyl) peroxydicarbonate
cas: 41935-39-1
chemspiderid: 21161280
dtxsid: DTXSID00194695
formula: C18H18O8
inchikey: YMOIBQNMVPBEEZ-UHFFFAOYSA-N
norman_susdat_id: NS00031070
pubchem_cid: 6451800
smiles: O=C(OCCOc1ccccc1)OOC(=O)OCCOc1ccccc1
inchi:
InChI=1S/C18H18O8/c19-17(23-13-11-21-15-7-3-1-4-8-15)25-26-18(20)24-14-12-22-16-9-5-2-6-10-16/h1-10H,11-14H2


name: Cannabinol monomethyl ether
cas: 41935-92-6
chemspiderid: 545578
formula: C22H28O2
inchikey: YEDIZIGYIMTZKP-UHFFFAOYSA-N
norman_susdat_id: NS00018620
pubchem_cid: 628150
smiles: CCCCCC1=CC2=C(C(=C1)OC)C3=C(C=CC(=C3)C)C(O2)(C)C
inchi:
InChI=1S/C22H28O2/c1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h10-14H,6-9H2,1-5H3


name: Tocladesine
cas: 41941-56-4
dtxsid: DTXSID40866066
formula: C10H11ClN5O6P
inchikey: CLLFEJLEDNXZNR-UUOKFMHZSA-N
norman_susdat_id: NS00069841
pubchem_cid: 100299
smiles: Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O
inchi:
InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1


name: Sodium N-(N-choloylglycyl)taurinate
cas: 41945-48-6
dtxsid: DTXSID00962093
formula: C28H48N2O8S
inchikey: PUODKHBECQMSKY-QRPKJZHMSA-M
norman_susdat_id: NS00057510
pubchem_cid: NA
smiles: [Na+].O=C(NCCS(=O)(=O)[O-])CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
inchi:
InChI=1/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/q;+1/p-1


name: 1,1'-[isopropylidenebis(p-phenyleneoxy)]bis[3-phenoxypropan-2-ol]
cas: 41945-72-6
dtxsid: DTXSID20962095
formula: C33H36O6
inchikey: NDNKKBFJVPZPRQ-UHFFFAOYSA-N
norman_susdat_id: NS00056695
pubchem_cid: 6451805
smiles: OC(COC=1C=CC=CC1)COC2=CC=C(C=C2)C(C3=CC=C(OCC(O)COC=4C=CC=CC4)C=C3)(C)C
inchi:
InChI=1/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3


name: N-Dodecyl-N'-(2-(dodecylamino)ethyl)ethylenediamine
cas: 41955-35-5
chemspiderid: 2284272
dtxsid: DTXSID40194710
formula: C28H61N3
inchikey: WBAZLMILKDTIQE-UHFFFAOYSA-N
norman_susdat_id: NS00031072
pubchem_cid: 3016308
smiles: CCCCCCCCCCCCNCCNCCNCCCCCCCCCCCC
inchi:
InChI=1S/C28H61N3/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-31-28-26-30-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3


name: 2,2-Bis[(benzoyloxy)methyl]dibenzoate propanediol
cas: 4196-86-5
chemspiderid: 19000
dtxsid: DTXSID8024608
formula: C33H28O8
inchikey: MINJAOUGXYRTEI-UHFFFAOYSA-N
norman_susdat_id: NS00021149
pubchem_cid: 20167
smiles: O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2


name: 1,3-Propanediol 2-((benzoyloxyl)methyl)-2-methyl-dibenzoate
cas: 4196-87-6
chemspiderid: 19001
dtxsid: DTXSID1024590
formula: C26H24O6
inchikey: PJLLCGNQPWXWGL-UHFFFAOYSA-N
norman_susdat_id: NS00031074
pubchem_cid: 20168
smiles: CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
inchi:
InChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3


name: 2,2-dimethylpropane-1,3-diyl dibenzoate
cas: 4196-89-8
dtxsid: DTXSID1038822
formula: C19H20O4
inchikey: DYJIIMFHSZKBDY-UHFFFAOYSA-N
norman_susdat_id: NS00048281
pubchem_cid: 20169
smiles: O=C(OCC(C)(C)COC(=O)C=1C=CC=CC1)C=2C=CC=CC2
inchi:
InChI=1/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3


name: Sodium 6-(2-hydroxynaphthylazo)-3,4'-azodibenzenesulphonate
cas: 4196-99-0
chebiid: CHEBI:87186
dtxsid: DTXSID2063345
formula: C22H16N4O7S2
inchikey: VVAVKBBTPWYADW-UHFFFAOYSA-L
norman_susdat_id: NS00048919
pubchem_cid: 20171
smiles: [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C(O)C=CC=4C=CC=CC43)C(=C2)S(=O)(=O)[O-])C=C1
inchi:
InChI=1/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2


name: Disodium 4,5-dihydroxy-3-phenylazonaphthalene-2,7-disulphonate
cas: 4197-07-3
chebiid: CHEBI:87106
formula: C16H12N2O8S2
inchikey: GXEAXHYQKZAJGB-UHFFFAOYSA-L
norman_susdat_id: NS00048282
pubchem_cid: 20173
smiles: [Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)[O-]
inchi:
InChI=1/C16H12N2O8S2.2Na/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2


name: 4-[(4-amino-m-tolyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-o-toluidine monohydrochloride
cas: 4197-24-4
chebiid: CHEBI:87668
dtxsid: DTXSID30962122
formula: C21H21N3
inchikey: YCIVZWKFFBDLTG-UHFFFAOYSA-N
norman_susdat_id: NS00048283
pubchem_cid: NA
smiles: Cl.N=C1C=CC(C=C1)=C(C2=CC=C(N)C(=C2)C)C3=CC=C(N)C(=C3)C
inchi:
InChI=1/C21H21N3.ClH/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17;/h3-12,22H,23-24H2,1-2H3;1H


name: Solvent Black 3
cas: 4197-25-5
chemspiderid: 55272
dtxsid: DTXSID0052091
formula: C29H24N6
inchikey: YCUVUDODLRLVIC-VPHDGDOJSA-N
norman_susdat_id: NS00014094
pubchem_cid: NA
smiles: CC1(C)Nc2cccc3c(ccc(N1)c23)N=Nc4ccc(N=Nc5ccccc5)c6ccccc46
inchi:
InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3


cas: 41973-82-4
dtxsid: DTXSID50889741
formula: C20H17ClN8O11S3
inchikey: AGFKGCBQQDZVOK-UHFFFAOYSA-K
norman_susdat_id: NS00057511
pubchem_cid: 170597
name:
Trisodium 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-5-[[4,5-dihydro-3-methyl-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl]azo]benzene-1,4-disulphonate

inchi:
InChI=1/C20H17ClN8O11S3.3Na/c1-9-16(17(30)29(28-9)10-3-5-11(6-4-10)41(31,32)33)27-26-13-8-14(42(34,35)36)12(7-15(13)43(37,38)39)22-19-23-18(21)24-20(25-19)40-2;;;/h3-8,16H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,22,23,24,25);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C(=CC2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)OC)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]


cas: 4198-19-0
dtxsid: DTXSID1025194
formula: C34H26N4O18S4
inchikey: JRSUTLDDNLWTTA-UHFFFAOYSA-J
norman_susdat_id: NS00048920
pubchem_cid: 20175
name:
Tetrasodium 3,3'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4,5-dihydroxynaphthalene-2,7-disulphonate]

inchi:
InChI=1/C34H26N4O18S4.4Na/c1-55-25-9-15(3-5-21(25)35-37-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-23(39)29(17)33(31)41)16-4-6-22(26(10-16)56-2)36-38-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-24(40)30(18)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(O)C2=C(O)C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C(O)=CC(=CC6=CC5S(=O)(=O)[O-])S(=O)(=O)[O-])C(OC)=C4)=C(C=C2C1)S(=O)(=O)[O-]


name: Galactose-6-phosphate | 6-o-phosphono-d-galactopyranose
cas: 4198-47-4
chebiid: CHEBI:41076
dtxsid: DTXSID30861585
formula: C6H13O9P
inchikey: NBSCHQHZLSJFNQ-FPRJBGLDSA-N
norman_susdat_id: NS00069763
pubchem_cid: 449526
smiles: O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
inchi:
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1


name: 5,5'-(propane-1,3-diyl)bisimidazolidine-2,4-dione
cas: 41980-32-9
dtxsid: DTXSID80962132
formula: C9H12N4O4
inchikey: TXZDBBPUMSRMHT-UHFFFAOYSA-N
norman_susdat_id: NS00056199
pubchem_cid: 6451808
smiles: O=C1NC(=O)C(N1)CCCC2NC(=O)NC2=O
inchi:
InChI=1/C9H12N4O4/c14-6-4(10-8(16)12-6)2-1-3-5-7(15)13-9(17)11-5/h4-5H,1-3H2,(H2,10,12,14,16)(H2,11,13,15,17)


name: 1-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(4-methoxyphenyl)biguanide
cas: 41988-53-8
dtxsid: DTXSID20962136
formula: C16H26N6O
inchikey: USFOURJIXLSLPJ-UHFFFAOYSA-N
norman_susdat_id: NS00057561
pubchem_cid: NA
smiles: N=C(NC(=N)NCC1N(CC)CCC1)NC2=CC=C(OC)C=C2
inchi:
InChI=1/C16H26N6O/c1-3-22-10-4-5-13(22)11-19-15(17)21-16(18)20-12-6-8-14(23-2)9-7-12/h6-9,13H,3-5,10-11H2,1-2H3,(H5,17,18,19,20,21)


name: L-arginine malate
cas: 41989-03-1
formula: C6H14N4O2.xC4H6O5
inchikey: RUFJTBOKWJYXPM-WCCKRBBISA-N
norman_susdat_id: NS00088534
smiles: N[C@@H](CCCNC(=N)N)C(=O)O.OC(CC(=O)O)C(=O)O
inchi:
InChI=1/C6H14N4O2.C4H6O5/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2,5H,1H2,(H,6,7)(H,8,9)


name: Spirogermanium hydrochloride
cas: 41992-22-7
dtxsid: DTXSID80194799
formula: C17H38Cl2GeN2
inchikey: GRLUHXSUZYFZCW-UHFFFAOYSA-N
norman_susdat_id: NS00076411
smiles: Cl.Cl.CC[Ge]1(CC)CCC2(CCN(CCCN(C)C)C2)CC1
inchi:
InChI=1S/C17H36GeN2.2ClH/c1-5-18(6-2)11-8-17(9-12-18)10-15-20(16-17)14-7-13-19(3)4;;/h5-16H2,1-4H3;2*1H


name: Phosphoric acid, tris(decyl) ester
cas: 4200-55-9
chemspiderid: 70258
dtxsid: DTXSID7063348
formula: C30H63O4P1
inchikey: KUHPLTBUBAGTDV-UHFFFAOYSA-N
norman_susdat_id: NS00031086
pubchem_cid: 77866
smiles: CCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC
inchi:
InChI=1S/C30H63O4P/c1-4-7-10-13-16-19-22-25-28-32-35(31,33-29-26-23-20-17-14-11-8-5-2)34-30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3


name: Chlorotributoxytitanium
cas: 4200-76-4
formula: C12H27ClO3Ti
inchikey: APKYUQFPWXLNFH-UHFFFAOYSA-M
norman_susdat_id: NS00083762
smiles: CCCCO[Ti](Cl)(OCCCC)OCCCC
inchi:
InChI=1/3C4H9O.ClH.Ti/c3*1-2-3-4-5;;/h3*2-4H2,1H3;1H;/q3*-1;;+4/p-1/rC12H27ClO3Ti/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3


name: N-tert-(butoxycarbonyl)-L-histidinohydrazide
cas: 42002-05-1
dtxsid: DTXSID90962148
formula: C11H19N5O3
inchikey: IIAZPXGGUWPKRC-UHFFFAOYSA-N
norman_susdat_id: NS00057562
pubchem_cid: 4692013
smiles: O=C(OC(C)(C)C)NC(C(=O)NN)CC=1N=CNC1
inchi:
InChI=1/C11H19N5O3/c1-11(2,3)19-10(18)15-8(9(17)16-12)4-7-5-13-6-14-7/h5-6,8H,4,12H2,1-3H3,(H,13,14)(H,15,18)(H,16,17)


name: 2-(2-chloro-p-toluidino)-2-imidazoline nitrate
cas: 4201-23-4
dtxsid: DTXSID60962150
formula: C10H12ClN3
inchikey: SEIGDXGATKHXKR-UHFFFAOYSA-N
norman_susdat_id: NS00049037
pubchem_cid: 198360
smiles: O=[N+]([O-])O.ClC1=CC(=CC=C1NC2=NCCN2)C
inchi:
InChI=1/C10H12ClN3.HNO3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10;2-1(3)4/h2-3,6H,4-5H2,1H3,(H2,12,13,14);(H,2,3,4)


name: (2-hydroxyethyl)trimethylammonium (5ß)-3,7,12-trioxocholan-24-oate
cas: 4201-78-9
formula: C24H33O5.C5H14NO
inchikey: GJENXZXAFXDOTP-CAOXKPNISA-M
norman_susdat_id: NS00083438
inchi:
InChI=1/C24H34O5.C5H14NO/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-6(2,3)4-5-7/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);7H,4-5H2,1-3H3/q;+1/p-1

smiles:
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O.C[N+](C)(C)CCO


name: Sodium 1-(1-phenylpentyl) camphorate
cas: 4201-91-6
formula: C21H30O4
inchikey: BQQNNFIQWYZEDL-UHFFFAOYSA-M
norman_susdat_id: NS00048334
pubchem_cid: 114525
smiles: [Na+].O=C([O-])C1CCC(C(=O)OC(C=2C=CC=CC2)CCCC)(C)C1(C)C
inchi:
InChI=1/C21H30O4.Na/c1-5-6-12-17(15-10-8-7-9-11-15)25-19(24)21(4)14-13-16(18(22)23)20(21,2)3;/h7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,23);/q;+1/p-1


name: 4-aminobenzoyloxyethyldiethylammonium 2-(4-chlorophenoxy)-2-methylpropionate
cas: 42016-66-0
dtxsid: DTXSID80962157
formula: C13H21N2O2
inchikey: GIIMLKGOZIKCIH-UHFFFAOYSA-N
norman_susdat_id: NS00056777
pubchem_cid: NA
smiles: O=C(O[N+](CC)(CC)CC)C1=CC=C(N)C=C1.O=C([O-])C(OC1=CC=C(Cl)C=C1)(C)C
inchi:
InChI=1/C13H20N2O2.C10H11ClO3/c1-4-15(5-2,6-3)17-13(16)11-7-9-12(14)10-8-11;1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h7-10H,4-6H2,1-3H3,(H-,14,16);3-6H,1-2H3,(H,12,13)


name: Fenofibric acid
cas: 42017-89-0
chebiid: CHEBI:83469
chemspiderid: 58457
dtxsid: DTXSID8041030
formula: C17H15Cl1O4
inchikey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
norman_susdat_id: NS00000286
pubchem_cid: 64929
smiles: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
inchi:
InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)


name: (isopropylidene)bis(1-methyl-1-phenylethyl) peroxide
cas: 4202-02-2
dtxsid: DTXSID30194845
formula: C21H28O4
inchikey: FVCYRIQNOFIDCH-UHFFFAOYSA-N
norman_susdat_id: NS00048986
pubchem_cid: 77871
smiles: O(OC(C=1C=CC=CC1)(C)C)C(OOC(C=2C=CC=CC2)(C)C)(C)C
inchi:
InChI=1/C21H28O4/c1-19(2,17-13-9-7-10-14-17)22-24-21(5,6)25-23-20(3,4)18-15-11-8-12-16-18/h7-16H,1-6H3


name: 6-chloro-9ß,10a-pregna-4,6-diene-3,20-dione
cas: 4202-98-6
dtxsid: DTXSID90962168
formula: C21H27ClO2
inchikey: HSPLPABFDZTFJB-OAYGGAORSA-N
norman_susdat_id: NS00049038
pubchem_cid: 21118275
smiles: O=C1C=C2C(Cl)=CC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1
inchi:
InChI=1/C21H27ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10-11,14-17H,4-9H2,1-3H3


cas: 42021-35-2
formula: C24H26FN3O
inchikey: YCNCIZWAGQTWBI-IBGZPJMESA-N
norman_susdat_id: NS00056778
pubchem_cid: 198236
smiles: O=C(C1=CC=C(F)C=C1)CCCN2CCN3CC=4NC=5C=CC=CC5C4CC3C2
name:
(S)-1-(4-fluorophenyl)-4-(3,4,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-2(1H)-yl)butan-1-one

inchi:
InChI=1/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2


name: Estriol 17-sulfate
cas: 42028-21-7
chemspiderid: 119062
formula: C18H24O6S1
inchikey: HTAOZBHEZQGPLH-ZXXIGWHRSA-N
norman_susdat_id: NS00015164
pubchem_cid: 135126
smiles: CC12CCC3C(C1CC(C2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O
inchi:
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1


name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanal
cas: 42028-44-4
dtxsid: DTXSID40895452
formula: C11H5F17O
inchikey: KNVPMALQUMQUQP-UHFFFAOYSA-N
norman_susdat_id: NS00110369
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O
inchi:
InChI=1S/C11H5F17O/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2


name: 1,1'-diethyl[3,3'-bianthra[1,9-cd]pyrazole]-6,6'(1H,1'H)-dione
cas: 4203-77-4
dtxsid: DTXSID00863339
formula: C32H22N4O2
inchikey: ARCAURIQGNHJJN-UHFFFAOYSA-N
norman_susdat_id: NS00049680
pubchem_cid: 14228478
smiles: O=C1C=2C=CC=CC2C3=C4C(=NN3CC)C(=CC=C14)C5=CC=C6C(=O)C7=CC=CC=C7C8=C6C5=NN8CC
inchi:
InChI=1/C32H22N4O2/c1-3-35-29-19-9-5-7-11-21(19)31(37)23-15-13-17(27(33-35)25(23)29)18-14-16-24-26-28(18)34-36(4-2)30(26)20-10-6-8-12-22(20)32(24)38/h5-16H,3-4H2,1-2H3


cas: 42034-61-7
dtxsid: DTXSID50962220
formula: C31H29N4O2S2
inchikey: PFYFHWLUMWVNCA-UHFFFAOYSA-M
norman_susdat_id: NS00056240
pubchem_cid: NA
smiles: [I-].O=C1C(C(C=C2SC=3C=CC=CC3N2C)=CC=4SC=5C=C(OC)C=CC5[N+]4C)=C(N(N1C=6C=CC=CC6)C)C
name:
2-[2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl]-6-methoxy-3-methylbenzothiazolium iodide

inchi:
InChI=1/C31H29N4O2S2.HI/c1-20-30(31(36)35(34(20)4)22-11-7-6-8-12-22)21(17-28-32(2)24-13-9-10-14-26(24)38-28)18-29-33(3)25-16-15-23(37-5)19-27(25)39-29;/h6-19H,1-5H3;1H/q+1;/p-1


name: Octyltriphenylphosphonium bromide
cas: 42036-78-2
dtxsid: DTXSID10962221
formula: C26H32P
inchikey: OBLXVLWZBMAMHE-UHFFFAOYSA-M
norman_susdat_id: NS00057581
pubchem_cid: 3084855
smiles: [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCC
inchi:
InChI=1/C26H32P.BrH/c1-2-3-4-5-6-16-23-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26;/h7-15,17-22H,2-6,16,23H2,1H3;1H/q+1;/p-1


name: 5α-Dihydrotestosterone glucuronide
cas: 42037-24-1
chebiid: CHEBI:89417
chemspiderid: 142675
formula: C25H38O8
inchikey: CLQMBSSRTBUNDV-CPKOJWPQSA-N
norman_susdat_id: NS00014750
pubchem_cid: 44263365
smiles: O=C4CC5CCC3C(CC[C@@]2([C@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CCC23)C)[C@@]5(C)CC4
inchi:
InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1


name: Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate
cas: 4204-60-8
chemspiderid: 70267
dtxsid: DTXSID90194861
formula: C18H18O6
inchikey: BBCJQHYOGQEOAA-UHFFFAOYSA-N
norman_susdat_id: NS00031092
pubchem_cid: 77875
smiles: COC(=O)c1ccc(OCCOc2ccc(cc2)C(=O)OC)cc1
inchi:
InChI=1S/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3


name: Zirconium(4+) oleate
cas: 42040-79-9
formula: C18H34O2.1/4Zr
inchikey: JHQQFNSJNJARJJ-UJUIXPSJSA-J
norman_susdat_id: NS00088473
inchi:
InChI=1/4C18H34O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4

smiles:
[Zr+4].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-]


name: 3-Methylfentanyl
cas: 42045-86-3
chebiid: CHEBI:61092
chemspiderid: 55844
formula: C23H30N2O1
inchikey: MLQRZXNZHAOCHQ-UHFFFAOYSA-N
norman_susdat_id: NS00007543
pubchem_cid: 61996
smiles: CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1
inchi:
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3


name: N(4)-Acetylsulfisoxazole
cas: 4206-74-0
chemspiderid: 141236
dtxsid: DTXSID30194901
formula: C13H15N3O4S1
inchikey: UTVCPAPWORAKEV-UHFFFAOYSA-N
norman_susdat_id: NS00003238
pubchem_cid: 160743
smiles: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(C)c1C
inchi:
InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16-21(18,19)12-6-4-11(5-7-12)14-10(3)17/h4-7,16H,1-3H3,(H,14,17)


name: Amorphin
cas: 4207-90-3
formula: C34H40O16
inchikey: CMQOKNQYLSMKJC-LBKAAJMSSA-N
norman_susdat_id: NS00094579
smiles:
C=C(CO[C@H]1C([C@H]([C@@H](C(CO[C@H]2C(C([C@H](CO2)O)O)O)O1)O)O)O)C1Cc2c(ccc3C(=O)C4c5cc(c(cc5OCC4Oc23)OC)OC)O1


name: Sodium 4,4'-bis(p-hydroxyphenylazo)-2,2'-vinylenedibenzenesulphonate
cas: 420-70-3
formula: C26H20N4O8S2.2Na
inchikey: YLDIUICHQPKMNH-UHFFFAOYSA-L
norman_susdat_id: NS00082882
smiles: Oc1ccc(cc1)N=Nc2ccc(C=Cc3ccc(cc3S(=O)(=O)O[Na])N=Nc4ccc(O)cc4)c(c2)S(=O)(=O)O[Na]
inchi:
InChI=1/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/rC26H18N4Na2O8S2/c31-39-41(35,36)25-15-21(29-27-19-7-11-23(33)12-8-19)5-3-17(25)1-2-18-4-6-22(16-26(18)42(37,38)40-32)30-28-20-9-13-24(34)14-10-20/h1-16,33-34H


name: Dudp
cas: 4208-67-7
chebiid: CHEBI:28850
dtxsid: DTXSID90194922
formula: C9H14N2O11P2
inchikey: QHWZTVCCBMIIKE-SHYZEUOFSA-N
norman_susdat_id: NS00070409
pubchem_cid: 145729
smiles: O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
inchi:
InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1


name: C.I. Basic Yellow 11
cas: 4208-80-4
chemspiderid: 66309
dtxsid: DTXSID5052092
formula: C21H24N2O2
inchikey: QWIGSMCPAKBYLY-AVJMSUBASA-N
norman_susdat_id: NS00013387
pubchem_cid: NA
smiles: [Cl-].COc1ccc([NH+]=CC=C2N(C)c3ccccc3C2(C)C)c(OC)c1
inchi:
InChI=1S/C21H24N2O2.ClH/c1-21(2)16-8-6-7-9-18(16)23(3)20(21)12-13-22-17-11-10-15(24-4)14-19(17)25-5;/h6-14H,1-5H3;1H


name: 2-(undec-10-enoylamino)-3-phenylpropanoic acid
cas: 420805-16-9
chemspiderid: 8484168
formula: C20H29N1O3
inchikey: RTBWWWVNZWFNBV-UHFFFAOYSA-N
norman_susdat_id: NS00004952
pubchem_cid: 17965565
smiles: OC(=O)C(Cc1ccccc1)NC(=O)CCCCCCCCC=C
inchi:
InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)


name: N1,N1-bis(2-chloroethyl)-N4-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine dihydrochloride
cas: 4213-45-0
chebiid: CHEBI:21182
dtxsid: DTXSID00884049
formula: C23H28Cl3N3O
inchikey: JETDZFFCRPFPDH-UHFFFAOYSA-N
norman_susdat_id: NS00048349
pubchem_cid: 20194
smiles: Cl.Cl.ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2NC(C)CCCN(CCCl)CCCl)C1
inchi:
InChI=1/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H


name: Isotridecyl isononanoate
cas: 42131-27-1
formula: C22H44O2
inchikey: SKMJTOFLXWKGKH-UHFFFAOYSA-N
norman_susdat_id: NS00056687
pubchem_cid: 6451827
smiles: O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
inchi:
InChI=1/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3


name: ISOSTEARYL LACTATE
cas: 42131-28-2
chemspiderid: 4954279
formula: C21H42O3
inchikey: RWKSBJVOQGKDFZ-UHFFFAOYSA-N
norman_susdat_id: NS00013800
pubchem_cid: 6451828
smiles: CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)O
inchi:
InChI=1S/C21H42O3/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20,22H,4-18H2,1-3H3


name: 1-ethyl hydrogen 2-(phenylhydrazono)heptane-1,7-dioate
cas: 42137-32-6
formula: C15H20N2O4
inchikey: HDQLUPPPXZOZBA-UHFFFAOYSA-N
norman_susdat_id: NS00056827
pubchem_cid: 57349896
smiles: O=C(O)CCCCC(=NNC=1C=CC=CC1)C(=O)OCC
inchi:
InChI=1/C15H20N2O4/c1-2-21-15(20)13(10-6-7-11-14(18)19)17-16-12-8-4-3-5-9-12/h3-5,8-9,16H,2,6-7,10-11H2,1H3,(H,18,19)


name: 4-(4-Chlorophenyl)-1-(p-tolylsulphonyl)piperidine-4-carbonitrile
cas: 42138-31-8
chemspiderid: 2284285
dtxsid: DTXSID40194972
formula: C19H19Cl1N2O2S1
inchikey: ZEGYIHGGFOWHNZ-UHFFFAOYSA-N
norman_susdat_id: NS00031105
pubchem_cid: 3016324
smiles: Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C#N)c1ccc(Cl)cc1
inchi:
InChI=1S/C19H19ClN2O2S/c1-15-2-8-18(9-3-15)25(23,24)22-12-10-19(14-21,11-13-22)16-4-6-17(20)7-5-16/h2-9H,10-13H2,1H3


name: (1-Methylethylidene)bis(2,6-dibromo-4,1-phenylene) bismethacrylate
cas: 42146-13-4
chemspiderid: 4954283
dtxsid: DTXSID70194980
formula: C23H20Br4O4
inchikey: FKRRNHGDZIXAEC-UHFFFAOYSA-N
norman_susdat_id: NS00031108
pubchem_cid: 6451833
smiles: CC(=C)C(=O)Oc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OC(=O)C(=C)C)c(Br)c1
inchi:
InChI=1S/C23H20Br4O4/c1-11(2)21(28)30-19-15(24)7-13(8-16(19)25)23(5,6)14-9-17(26)20(18(27)10-14)31-22(29)12(3)4/h7-10H,1,3H2,2,4-6H3


name: 2,7,9-trimethylacridine-3,6-diamine monohydrochloride
cas: 4215-95-6
dtxsid: DTXSID1063358
formula: C16H17N3
inchikey: NOFPXGWBWIPSHI-UHFFFAOYSA-N
norman_susdat_id: NS00049049
pubchem_cid: 72770
smiles: Cl.N=1C=2C=C(N)C(=CC2C(=C3C=C(C(N)=CC13)C)C)C
inchi:
InChI=1/C16H17N3.ClH/c1-8-4-11-10(3)12-5-9(2)14(18)7-16(12)19-15(11)6-13(8)17;/h4-7H,17-18H2,1-3H3;1H


name: 6-Amino-10,12-dichloronaphth(2,3-c)acridine-5,8,14(13H)-trione
cas: 4215-99-0
chemspiderid: 65677
dtxsid: DTXSID10194984
formula: C21H10Cl2N2O3
inchikey: MYGRGVSSKMUCSX-UHFFFAOYSA-N
norman_susdat_id: NS00021150
pubchem_cid: 72845
smiles: Nc1cc2c([nH]c3c(Cl)cc(Cl)cc3c2=O)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C21H10Cl2N2O3/c22-8-5-11-17(13(23)6-8)25-18-12(19(11)26)7-14(24)15-16(18)21(28)10-4-2-1-3-9(10)20(15)27/h1-7H,24H2,(H,25,26)


name: 2,4,8,10-Tetraoxaspiro(5.5)undecane-3,9-bispropionohydrazide
cas: 42155-14-6
chemspiderid: 4954285
dtxsid: DTXSID30194986
formula: C13H24N4O6
inchikey: YCZPNCIOGSJLMQ-UHFFFAOYSA-N
norman_susdat_id: NS00031114
pubchem_cid: 6451835
smiles: NNC(=O)CCC1OCC2(CO1)COC(CCC(=O)NN)OC2
inchi:
InChI=1S/C13H24N4O6/c14-16-9(18)1-3-11-20-5-13(6-21-11)7-22-12(23-8-13)4-2-10(19)17-15/h11-12H,1-8,14-15H2,(H,16,18)(H,17,19)/t11-,12-,13-/m0/s1


cas: 421595-49-5
dtxsid: DTXSID80109060
norman_susdat_id: NS00111554
name:
2-Propenoic acid, 2-hydroxyethyl ester, adduct with 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (1:1), reaction products with ethoxylated reduced Me esters of reduced polymd. oxidized tetrafluoroethylene


name: 4-chloro-N-(7-oxo-7H-benzo[e]perimidin-6-yl)benzamide
cas: 4216-00-6
dtxsid: DTXSID60962317
formula: C22H12ClN3O2
inchikey: MBSVRFXQDJCHSS-UHFFFAOYSA-N
norman_susdat_id: NS00049729
pubchem_cid: 57349897
smiles: O=C(NC1=CC=C2N=CN=C3C=4C=CC=CC4C(=O)C1=C23)C5=CC=C(Cl)C=C5
inchi:
InChI=1/C22H12ClN3O2/c23-13-7-5-12(6-8-13)22(28)26-17-10-9-16-18-19(17)21(27)15-4-2-1-3-14(15)20(18)25-11-24-16/h1-11H,(H,26,28)


name: N-(9,10-dihydro-9,10-dioxoanthracen-1-yl)-7-oxo-7H-benzo[e]perimidine-4-carboxamide
cas: 4216-01-7
dtxsid: DTXSID6063359
formula: C30H15N3O4
inchikey: PJBUAUDOFQVXSU-UHFFFAOYSA-N
norman_susdat_id: NS00049102
pubchem_cid: 71437725
smiles: O=C(NC1=CC=CC=2C(=O)C=3C=CC=CC3C(=O)C12)C=4C=CC=5C(=O)C=6C=CC=CC6C7=NC=NC4C75
inchi:
InChI=1/C30H15N3O4/c34-27-16-7-2-1-6-15(16)25-24-20(27)12-13-21(26(24)32-14-31-25)30(37)33-22-11-5-10-19-23(22)29(36)18-9-4-3-8-17(18)28(19)35/h1-14H,(H,33,37)


name: Bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione
cas: 4216-02-8
chemspiderid: 70284
dtxsid: DTXSID5063360
formula: C26H12N4O2
inchikey: YMEPVPIIHONYLV-UHFFFAOYSA-N
norman_susdat_id: NS00020198
pubchem_cid: 77892
smiles: O=c1n2c3c(cccc3)nc2c2ccc3c4nc5c(cccc5)n4c(=O)c4ccc1c2c34
inchi:
InChI=1S/C26H12N4O2/c31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H


name: Disodium 1-hexadecyl 2-sulphonatosuccinate
cas: 42160-83-8
dtxsid: DTXSID20962318
formula: C20H38O7S
inchikey: WSOLVYCTMKJMBJ-UHFFFAOYSA-L
norman_susdat_id: NS00056707
pubchem_cid: 11970503
smiles: [Na+].[Na+].O=C([O-])CC(C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)[O-]
inchi:
InChI=1/C20H38O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-20(23)18(17-19(21)22)28(24,25)26;;/h18H,2-17H2,1H3,(H,21,22)(H,24,25,26);;/q;2*+1/p-2


cas: 42165-79-7
dtxsid: DTXSID40885858
formula: C24H27N2S2
inchikey: PMTWUKYACWLILD-UHFFFAOYSA-M
norman_susdat_id: NS00056844
pubchem_cid: NA
smiles: [I-].S1C2=CC=C(C=C2N(C1=CC(=CC=3SC=4C=CC(=CC4[N+]3CC)C)C)CC)C
name:
3-ethyl-2-[3-(3-ethyl-5-methyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5-methylbenzothiazolium iodide

inchi:
InChI=1/C24H27N2S2.HI/c1-6-25-19-12-16(3)8-10-21(19)27-23(25)14-18(5)15-24-26(7-2)20-13-17(4)9-11-22(20)28-24;/h8-15H,6-7H2,1-5H3;1H/q+1;/p-1


name: 1-allyl-3-[3-(triethoxysilyl)propyl]thiourea
cas: 42168-36-5
dtxsid: DTXSID40194992
formula: C13H28N2O3SSi
inchikey: PSFQGWZJTWOKRW-UHFFFAOYSA-N
norman_susdat_id: NS00057621
pubchem_cid: 3016326
smiles: S=C(NCC=C)NCCC[Si](OCC)(OCC)OCC
inchi:
InChI=1/C13H28N2O3SSi/c1-5-10-14-13(19)15-11-9-12-20(16-6-2,17-7-3)18-8-4/h5H,1,6-12H2,2-4H3,(H2,14,15,19)


name: Bis(dibutoxyphosphinothioyl) tetrasulphide
cas: 42169-95-9
dtxsid: DTXSID90962320
formula: C16H36O4P2S6
inchikey: RGOHRBHYRDILJN-UHFFFAOYSA-N
norman_susdat_id: NS00056708
pubchem_cid: 12506614
smiles: S=P(OCCCC)(OCCCC)SSSSP(=S)(OCCCC)OCCCC
inchi:
InChI=1/C16H36O4P2S6/c1-5-9-13-17-21(23,18-14-10-6-2)25-27-28-26-22(24,19-15-11-7-3)20-16-12-8-4/h5-16H2,1-4H3


name: Ethoxylated (1,1,3,3-Tetramethylbutyl)phenol
cas: 42173-90-0
chemspiderid: 405153
dtxsid: DTXSID2042309
formula: C32H58O10
inchikey: LFDLTLMEBDARLN-UHFFFAOYSA-N
norman_susdat_id: NS00013912
pubchem_cid: 460392
smiles: CCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
inchi:
InChI=1S/C32H58O10/c1-2-3-4-5-6-7-8-31-9-11-32(12-10-31)42-30-29-41-28-27-40-26-25-39-24-23-38-22-21-37-20-19-36-18-17-35-16-15-34-14-13-33/h9-12,33H,2-8,13-30H2,1H3


name: Benzyl decanoate
cas: 42175-41-7
chemspiderid: 488768
dtxsid: DTXSID20194995
formula: C17H26O2
inchikey: ZSAYVPCIKVBDRI-UHFFFAOYSA-N
norman_susdat_id: NS00022176
pubchem_cid: 562246
smiles: CCCCCCCCCC(=O)OCc1ccccc1
inchi:
InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3


name: 4-Butyl-2,5-dihydro-5-oxo-1,2-diphenyl-1H-pyrazol-3-yl 2-(acetyloxy)benzoate
cas: 42177-40-2
chemspiderid: 2284290
dtxsid: DTXSID60194999
formula: C28H26N2O5
inchikey: BLQFPOWOBDISTQ-UHFFFAOYSA-N
norman_susdat_id: NS00031116
pubchem_cid: 12252028
smiles: CCCCc1c(OC(=O)c2c(OC(=O)C)cccc2)n(n(c1=O)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C28H26N2O5/c1-3-4-17-24-26(32)29(21-13-7-5-8-14-21)30(22-15-9-6-10-16-22)27(24)35-28(33)23-18-11-12-19-25(23)34-20(2)31/h5-16,18-19H,3-4,17H2,1-2H3


cas: 42181-64-6
formula: C30H23N3O3S
inchikey: PBUVGOUNRWAPIH-JICTWDTMSA-M
norman_susdat_id: NS00056709
pubchem_cid: NA
smiles: [Na+].O=S(=O)([O-])C=1C=CC=CC1C=CC2=CC=C(C=C2)C=3C=CC(C=CC4=NN(N=C4)C=5C=CC=CC5)=CC3
name:
Sodium 2-[2-[4'-[2-(2-phenyl-2H-1,2,3-triazol-4-yl)vinyl][1,1'-biphenyl]-4-yl]vinyl]benzenesulphonate

inchi:
InChI=1/C30H23N3O3S.Na/c34-37(35,36)30-9-5-4-6-27(30)20-14-23-10-16-25(17-11-23)26-18-12-24(13-19-26)15-21-28-22-31-33(32-28)29-7-2-1-3-8-29;/h1-22H,(H,34,35,36);/q;+1/p-1


name: Dihexadecyldimethylammonium ion
cas: 42187-36-0
chemspiderid: 14971
dtxsid: DTXSID70873465
formula: C34H72N1
inchikey: SWSFKKWJEHRFFP-UHFFFAOYSA-N
norman_susdat_id: NS00001448
pubchem_cid: 15744
smiles: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
inchi:
InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1


name: 2-octaprenylphenol
cas: 42187-47-3
chebiid: CHEBI:40407
formula: C46H70O
inchikey: VUNQJPPPTJIREN-CMAXTTDKSA-N
norman_susdat_id: NS00069795
pubchem_cid: 5280832
smiles: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O
inchi:
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+


name: 1-(pyren-1-yl)-1H-pyrrole-2,5-dione
cas: 42189-56-0
dtxsid: DTXSID40962350
formula: C20H11NO2
inchikey: YXKWRQLPBHVBRP-UHFFFAOYSA-N
norman_susdat_id: NS00056318
pubchem_cid: 626783
smiles: O=C1C=CC(=O)N1C2=CC=C3C=CC4=CC=CC=5C=CC2=C3C45
inchi:
InChI=1/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H


name: N-(3-((3-Aminopropyl)amino)propyl)stearamide
cas: 42195-41-5
chemspiderid: 2284291
dtxsid: DTXSID80195024
formula: C24H51N3O1
inchikey: BRJUKRUKZLOPBX-UHFFFAOYSA-N
norman_susdat_id: NS00031121
pubchem_cid: 3016332
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCN
inchi:
InChI=1S/C24H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(28)27-23-18-22-26-21-17-20-25/h26H,2-23,25H2,1H3,(H,27,28)


name: cyclopropanepentanoic acid, 2-undecyl-, methyl ester, trans-
cas: 42199-20-2
dtxsid: DTXSID30880933
formula: C20H38O2
inchikey: RBKVUWMZDIQOTG-OALUTQOASA-N
norman_susdat_id: NS00096122
smiles: CCCCCCCCCCC[C@H]1C[C@@H]1CCCCC(=O)OC
inchi:
InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-14-18-17-19(18)15-12-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3/t18-,19-/m0/s1


name: Nadolol
cas: 42200-33-9
chemspiderid: 35815
dtxsid: DTXSID3023342
formula: C17H27N1O4
inchikey: VWPOSFSPZNDTMJ-UCWKZMIHSA-N
norman_susdat_id: NS00000501
pubchem_cid: 39147
smiles: OC(CNC(C)(C)C)COc1cccc2c1C[C@H](O)[C@H](O)C2
inchi:
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1


name: Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,4-bis(1,1-dimethylethyl)phenyl ester
cas: 4221-80-1
chemspiderid: 70289
dtxsid: DTXSID5063364
formula: C29H42O3
inchikey: KJYSXRBJOSZLEL-UHFFFAOYSA-N
norman_susdat_id: NS00001946
pubchem_cid: 77897
smiles: CC(C)(C)c1ccc(OC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C
inchi:
InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3


cas: 42214-32-4
dtxsid: DTXSID00195041
formula: C10H16N3O7P
inchikey: BQZMHQZNZNBJNF-XLPZGREQSA-N
norman_susdat_id: NS00070167
pubchem_cid: 162501
smiles: Cc1cn([C@H]2C[C@H](N)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
name:
{[3-amino-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

inchi:
InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1


name: Decyl docosanoate
cas: 42218-29-1
chemspiderid: 2284293
dtxsid: DTXSID80195044
formula: C32H64O2
inchikey: KSCAZGPKPGSMTR-UHFFFAOYSA-N
norman_susdat_id: NS00031126
pubchem_cid: 3016334
smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC
inchi:
InChI=1S/C32H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h3-31H2,1-2H3


name: 3H-Naphtho[2,1-b]pyran, 3,3-diphenyl-
cas: 4222-20-2
chemspiderid: 2359442
dtxsid: DTXSID0063365
formula: C25H18O1
inchikey: UBNNJVRNPJVYBU-UHFFFAOYSA-N
norman_susdat_id: NS00031127
pubchem_cid: 3104870
smiles: O1c2c(C=CC1(c1ccccc1)c1ccccc1)c1ccccc1cc2
inchi:
InChI=1S/C25H18O/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)26-25/h1-18H


name: 9-Octadecenoic acid (9Z)-, 2,2-dimethyl-1,3-propanediyl ester
cas: 42222-50-4
chemspiderid: 4863449
dtxsid: DTXSID2028014
formula: C41H76O4
inchikey: AMZKGJLFYCZDMJ-UHFFFAOYSA-N
norman_susdat_id: NS00003062
pubchem_cid: 96285
smiles: CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1S/C41H76O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3


name: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl(4-methylphenyl)amino]-2'-methyl-
cas: 42228-32-0
chemspiderid: 149171
dtxsid: DTXSID30885862
formula: C30H25N1O3
inchikey: WZEDZFRFJVWYBI-UHFFFAOYSA-N
norman_susdat_id: NS00001179
pubchem_cid: 170621
smiles: CCN(c1ccc(C)cc1)c1ccc2c(Oc3ccc(C)cc3C22OC(=O)c3ccccc23)c1
inchi:
InChI=1S/C30H25NO3/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)33-27-16-11-20(3)17-26(27)30(25)24-8-6-5-7-23(24)29(32)34-30/h5-18H,4H2,1-3H3


name: .beta.-Alanine, N-[5-(acetylamino)-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl ester
cas: 42228-65-9
chemspiderid: 149172
dtxsid: DTXSID9068370
formula: C17H26N2O5
inchikey: JANKXSWDUFKJEY-UHFFFAOYSA-N
norman_susdat_id: NS00031129
pubchem_cid: 170622
smiles: CCN(CCC(=O)OCCOC)c1cc(NC(=O)C)ccc1OC
inchi:
InChI=1S/C17H26N2O5/c1-5-19(9-8-17(21)24-11-10-22-3)15-12-14(18-13(2)20)6-7-16(15)23-4/h6-7,12H,5,8-11H2,1-4H3,(H,18,20)


name: 1,3,5-tris(2,3-epoxypropoxy)benzene
cas: 4223-14-7
dtxsid: DTXSID50962386
formula: C15H18O6
inchikey: BWDQITNIYSXSON-UHFFFAOYSA-N
norman_susdat_id: NS00049103
pubchem_cid: 107247
smiles: O(C=1C=C(OCC2OC2)C=C(OCC3OC3)C1)CC4OC4
inchi:
InChI=1/C15H18O6/c1-10(16-4-13-7-19-13)2-12(18-6-15-9-21-15)3-11(1)17-5-14-8-20-14/h1-3,13-15H,4-9H2


name: Hexadecanoic acid, decyl ester
cas: 42232-27-9
chebiid: CHEBI:84063
chemspiderid: 89048
dtxsid: DTXSID9068374
formula: C26H52O2
inchikey: IYDRZGXWJPJSNY-UHFFFAOYSA-N
norman_susdat_id: NS00031136
pubchem_cid: 98603
smiles: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC
inchi:
InChI=1S/C26H52O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26(27)28-25-23-21-19-12-10-8-6-4-2/h3-25H2,1-2H3


name: Hexadecanoic acid, dodecyl ester
cas: 42232-29-1
chebiid: CHEBI:23871
chemspiderid: 98951
dtxsid: DTXSID4068375
formula: C28H56O2
inchikey: GULIJHQUYGTWSO-UHFFFAOYSA-N
norman_susdat_id: NS00013834
pubchem_cid: 110202
smiles: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
inchi:
InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3


name: Docosanoic acid, hexadecyl ester
cas: 42233-11-4
chemspiderid: 142681
dtxsid: DTXSID9068376
formula: C38H76O2
inchikey: UEDYHQHDUXDFGA-UHFFFAOYSA-N
norman_susdat_id: NS00019671
pubchem_cid: 162506
smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3


name: Arachidyl behenate
cas: 42233-14-7
chemspiderid: 2284298
dtxsid: DTXSID00195066
formula: C42H84O2
inchikey: JWEYEHAVGPUUDR-UHFFFAOYSA-N
norman_susdat_id: NS00013368
pubchem_cid: 3016339
smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3


name: Didocosyl azelate
cas: 42233-70-5
chemspiderid: 4954294
dtxsid: DTXSID80195069
formula: C53H104O4
inchikey: SJEWQCUENCROCS-UHFFFAOYSA-N
norman_susdat_id: NS00031137
pubchem_cid: 6451844
smiles: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C53H104O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-46-50-56-52(54)48-44-40-39-41-45-49-53(55)57-51-47-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3


name: Didocosyl sebacate
cas: 42233-75-0
chemspiderid: 2284299
dtxsid: DTXSID90195070
formula: C54H106O4
inchikey: PRNNATBNXILRSR-UHFFFAOYSA-N
norman_susdat_id: NS00031138
pubchem_cid: 3016340
smiles: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C54H106O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47-51-57-53(55)49-45-41-37-38-42-46-50-54(56)58-52-48-44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3


name: Dioctyl dodecanedioate
cas: 42233-97-6
chemspiderid: 2284300
dtxsid: DTXSID50195071
formula: C28H54O4
inchikey: VOPZYEZDPBASFO-UHFFFAOYSA-N
norman_susdat_id: NS00031139
pubchem_cid: 3016341
smiles: CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC
inchi:
InChI=1S/C28H54O4/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2/h3-26H2,1-2H3


name: Dodecanedioic acid, dihexadecyl ester
cas: 42234-04-8
chemspiderid: 149174
dtxsid: DTXSID4068377
formula: C44H86O4
inchikey: RCNQFTSPHJETIT-UHFFFAOYSA-N
norman_susdat_id: NS00031140
pubchem_cid: 170624
smiles: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-47-43(45)39-35-31-27-23-24-28-32-36-40-44(46)48-42-38-34-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3


name: Didocosyl dodecanedioate
cas: 42234-10-6
chemspiderid: 2284301
dtxsid: DTXSID10195072
formula: C56H110O4
inchikey: DUYUVCLWGQJKMD-UHFFFAOYSA-N
norman_susdat_id: NS00031141
pubchem_cid: 3016342
smiles: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C56H110O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-45-49-53-59-55(57)51-47-43-39-35-36-40-44-48-52-56(58)60-54-50-46-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3


name: Bupranolol- 5-Carboxy
cas: 42242-69-3
chemspiderid: 2284302
dtxsid: DTXSID40962395
formula: C14H20ClNO4
inchikey: QNYWJTMYNAJZTQ-UHFFFAOYSA-N
norman_susdat_id: NS00100928
pubchem_cid: 3016343
smiles: CC(C)(C)NCC(COc1cc(ccc1Cl)C(=O)O)O
inchi:
InChI=1S/C14H20ClNO4/c1-14(2,3)16-7-10(17)8-20-12-6-9(13(18)19)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3,(H,18,19)


name: Heptyl oleate
cas: 42254-63-7
formula: C25H48O2
inchikey: XSCIEKYDPGHXMD-YPKPFQOOSA-N
norman_susdat_id: NS00057367
pubchem_cid: 170626
smiles: O=C(OCCCCCCC)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C25H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26)27-24-22-20-8-6-4-2/h13-14H,3-12,15-24H2,1-2H3


name: Pyroxsulam
cas: 422556-08-9
chemspiderid: 9746325
dtxsid: DTXSID7044344
formula: C14H13F3N6O5S1
inchikey: GLBLPMUBLHYFCW-UHFFFAOYSA-N
norman_susdat_id: NS00008309
pubchem_cid: 11571555
smiles: COc1cc(OC)n2nc(NS(=O)(=O)c3c(OC)nccc3C(F)(F)F)nc2n1
inchi:
InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22)


name: 4-pentadecylidene-3-tetradecyloxetan-2-one
cas: 42272-70-8
dtxsid: DTXSID5029760
formula: C32H60O2
inchikey: BKSVJFGDPOUPBY-UHFFFAOYSA-N
norman_susdat_id: NS00058240
pubchem_cid: 170630
smiles: O=C1OC(=CCCCCCCCCCCCCCC)C1CCCCCCCCCCCCCC
inchi:
InChI=1/C32H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30(32(33)34-31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3


name: Phenyl laurate
cas: 4228-00-6
chemspiderid: 70294
dtxsid: DTXSID0063367
formula: C18H28O2
inchikey: ZPORCTAUIXXZAI-UHFFFAOYSA-N
norman_susdat_id: NS00031148
pubchem_cid: 77903
smiles: CCCCCCCCCCCC(=O)Oc1ccccc1
inchi:
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-13-16-18(19)20-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3


name: Oxilorphan
cas: 42281-59-4
dtxsid: DTXSID001009897
formula: C20H27NO2
inchikey: STBZIDOIKQNFCQ-HSALFYBXSA-N
norman_susdat_id: NS00058241
pubchem_cid: 5361090
smiles: OC1=CC=C2C(=C1)C34CCN(CC5CC5)C(C2)C4(O)CCCC3
inchi:
InChI=1/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2


name: Sodium 1,4-didodecyl sulphonatosuccinate
cas: 4229-35-0
formula: C28H54O7S.Na
inchikey: YELYCAMTAMJIKA-UHFFFAOYSA-M
norman_susdat_id: NS00083812
smiles: [Na+].CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)S(=O)(=O)[O-]
inchi:
InChI=1/C28H54O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-34-27(29)25-26(36(31,32)33)28(30)35-24-22-20-18-16-14-12-10-8-6-4-2;/h26H,3-25H2,1-2H3,(H,31,32,33);/q;+1/p-1


name: Benzenesulfonic acid, 2-(2-amino-4-chlorophenoxy)-5-chloro-
cas: 42293-27-6
chemspiderid: 149179
dtxsid: DTXSID3068380
formula: C12H9Cl2N1O4S1
inchikey: WBHYFZRZFGQXBT-UHFFFAOYSA-N
norman_susdat_id: NS00031150
pubchem_cid: 170631
smiles: Nc1c(Oc2c(cc(Cl)cc2)S(=O)(=O)O)ccc(Cl)c1
inchi:
InChI=1S/C12H9Cl2NO4S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20(16,17)18/h1-6H,15H2,(H,16,17,18)


name: Bis[o-acetoxybenzoic] acid, diester with anthracene-1,8,9-triol
cas: 42296-66-2
formula: C32H22O9
inchikey: JCMTZCOFXCQJRY-UHFFFAOYSA-N
norman_susdat_id: NS00057314
pubchem_cid: 99121541
smiles: O=C(OC1=CC=CC2=CC=3C=CC=C(O)C3C(OC(=O)C=4C=CC=CC4OC(=O)C)=C12)C=5C=CC=CC5OC(=O)C
inchi:
InChI=1/C32H22O9/c1-18(33)38-25-14-5-3-11-22(25)31(36)40-27-16-8-10-21-17-20-9-7-13-24(35)28(20)30(29(21)27)41-32(37)23-12-4-6-15-26(23)39-19(2)34/h3-17,35H,1-2H3


name: Undecafluorohexanoic acid--piperazine (1/1)
cas: 423-47-2
dtxsid: DTXSID20715083
formula: C10H11F11N2O2
inchikey: RVXNCBTYCJIUBK-UHFFFAOYSA-N
norman_susdat_id: NS00109548
smiles: C1CNCCN1.OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C6HF11O2.C4H10N2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17;1-2-6-4-3-5-1/h(H,18,19);5-6H,1-4H2


name: Perfluorodecyl iodide
cas: 423-62-1
chemspiderid: 61237
dtxsid: DTXSID8059974
formula: C10F21I1
inchikey: UDWBMXSQHOHKOI-UHFFFAOYSA-N
norman_susdat_id: NS00011176
pubchem_cid: 67920
smiles: FC(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
inchi:
InChI=1S/C10F21I/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32


name: 11:1 Fluorotelomer alcohol
cas: 423-65-4
dtxsid: DTXSID80375107
formula: C12H3F23O
inchikey: SHTZQFTXUMCALC-UHFFFAOYSA-N
norman_susdat_id: NS00111566
smiles: OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H3F23O/c13-2(14,1-36)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h36H,1H2


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-Heptacosafluorotridecane
cas: 423-66-5
dtxsid: DTXSID10616671
formula: C13HF27
inchikey: SARRNFIJRWNPDT-UHFFFAOYSA-N
norman_susdat_id: NS00109180
smiles: FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13HF27/c14-1(15)2(16,17)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)40/h1H


name: 2-[Ethyl[(heptadecafluorooctyl)sulfonyl]amino]ethyl acrylate
cas: 423-82-5
chemspiderid: 61238
dtxsid: DTXSID3059975
formula: C15H12F17N1O4S1
inchikey: ZAZJGBCGMUKZEL-UHFFFAOYSA-N
norman_susdat_id: NS00011337
pubchem_cid: 67921
smiles: CCN(CCOC(=O)C=C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C15H12F17NO4S/c1-3-7(34)37-6-5-33(4-2)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h3H,1,4-6H2,2H3


name: 1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-2-propenyl-
cas: 423-86-9
chemspiderid: 61239
dtxsid: DTXSID8059976
formula: C11H6F17N1O2S1
inchikey: QDPPBTYBIPLUFD-UHFFFAOYSA-N
norman_susdat_id: NS00011317
pubchem_cid: 67922
smiles: C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C
inchi:
InChI=1S/C11H6F17NO2S/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2,29H,1,3H2


name: Ethenyl nonadecafluorodecanoate
cas: 423-88-1
dtxsid: DTXSID40895932
formula: C12H3F19O2
inchikey: PGADVLUJBVHESU-UHFFFAOYSA-N
norman_susdat_id: NS00110401
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC=C
inchi:
InChI=1S/C12H3F19O2/c1-2-33-3(32)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h2H,1H2


cas: 423165-13-3
formula: C20H28N4
norman_susdat_id: NS00107143
name:
8-Azabicyclo[3.2.1]octane, 3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(pehnylmethyl)-, (3-exo)-


name: 8-[(dihydroxybismuthino)oxy]quinoline
cas: 42324-04-9
formula: C9H8BiNO3
inchikey: GWFYAZCAMGDEEC-UHFFFAOYSA-K
norman_susdat_id: NS00088857
smiles: O[Bi](O)Oc1cccc2cccnc12
inchi:
InChI=1/C9H7NO.Bi.2H2O/c11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-6,11H;;2*1H2/q;+3;;/p-3/rC9H8BiNO3/c12-10(13)14-8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12-13H


name: Ammonium perfluoroundecanoate
cas: 4234-23-5
dtxsid: DTXSID20897176
formula: C11H4F21NO2
inchikey: SPNFQXXYDXWCJV-UHFFFAOYSA-N
norman_susdat_id: NS00109808
smiles: [H][NH+]([H])[H].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11HF21O2.H3N/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32;/h(H,33,34);1H3


name: Propanenitrile, 3,3'-[[4-[(4-nitrophenyl)azo]phenyl]imino]bis-
cas: 4234-72-4
chemspiderid: 70306
dtxsid: DTXSID4063373
formula: C18H16N6O2
inchikey: GBDZJIRSFAYQLT-UHFFFAOYSA-N
norman_susdat_id: NS00031160
pubchem_cid: 77915
smiles: [O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCC#N)CCC#N
inchi:
InChI=1S/C18H16N6O2/c19-11-1-13-23(14-2-12-20)17-7-3-15(4-8-17)21-22-16-5-9-18(10-6-16)24(25)26/h3-10H,1-2,13-14H2/b22-21+


name: Kelevan
cas: 4234-79-1
chebiid: CHEBI:82101
chemspiderid: 19053
dtxsid: DTXSID7058098
formula: C17H12Cl10O4
inchikey: POSKOXIJDWDKPH-UHFFFAOYSA-N
norman_susdat_id: NS00073923
pubchem_cid: 20226
smiles: CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl
eea_notation: CAS_4234-79-1
inchi:
InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3


name: Isodecyl isooctyl phthalate
cas: 42343-35-1
chemspiderid: 35844
dtxsid: DTXSID50195157
formula: C26H42O4
inchikey: DISOBDRLYQMQDY-UHFFFAOYSA-N
norman_susdat_id: NS00031158
pubchem_cid: 39179
smiles: CC(C)CCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCC(C)C
inchi:
InChI=1S/C26H42O4/c1-21(2)15-9-6-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3


name: Butyl isodecyl phthalate
cas: 42343-36-2
chemspiderid: 35845
formula: C22H34O4
inchikey: IOVNHINTOHPELQ-UHFFFAOYSA-N
norman_susdat_id: NS00031159
pubchem_cid: 39180
smiles: CCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C
inchi:
InChI=1S/C22H34O4/c1-4-5-16-25-21(23)19-14-10-11-15-20(19)22(24)26-17-12-8-6-7-9-13-18(2)3/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3


cas: 42352-92-1
dtxsid: DTXSID40195166
formula: C31H35N2O6S2
inchikey: HEDOUMZOEMHXAK-UHFFFAOYSA-M
norman_susdat_id: NS00058305
pubchem_cid: 20841637
smiles: O=S(=O)([O-])C1=CC=C2C=CC(=C(C2=C1)C(C3=CC=C(C=C3)N(CC)CC)=C4C=CC(C=C4)=[N+](CC)CC)S(=O)(=O)[O-]
name:
Hydrogen [4-[4-(diethylamino)-a-(2,7-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium

inchi:
InChI=1/C31H34N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)/p-1


cas: 42355-78-2
inchikey: NOVRTIXGIWTCIF-GWIKJDHCSA-J
norman_susdat_id: NS00077232
name:
tetrasodium 2,2'-ethene-1,2-diylbis[5-({4-[diethylamino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]

smiles:
O=S(C1=CC(NC3=NC(N(CC)CC)=NC(NC4=CC=C(S(=O)([O-])=O)C=C4)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(N(CC)CC)=NC(NC6=CC=C(S(=O)([O-])=O)C=C6)=N5)C=C2S(=O)([O-])=O)([O-])=O.[Na+].[Na+].[Na+].[Na+]


cas: 42355-81-7
formula: C40H40N12O14S4
inchikey: APBQAOVDWIUKOY-YZNHWISSSA-J
norman_susdat_id: NS00057335
pubchem_cid: NA
name:
Tetrasodium 4,4'-bis[[4-morpholino-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

inchi:
InChI=1/C40H40N12O14S4.4Na/c53-67(54,55)31-5-1-3-27(21-31)41-35-45-37(49-39(47-35)51-13-17-65-18-14-51)43-29-11-9-25(33(23-29)69(59,60)61)7-8-26-10-12-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-15-19-66-20-16-52)42-28-4-2-6-32(22-28)68(56,57)58;;;;/h1-12,21-24H,13-20H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC=2N=C(N=C(N2)N3CCOCC3)NC4=CC=C(C=CC5=CC=C(C=C5S(=O)(=O)[O-])NC6=NC(=NC(=N6)N7CCOCC7)NC8=CC=CC(=C8)S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]


name: 1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-hydroxy-5-[(2-methoxy-4-nitrophenyl)azo]-2-methyl-
cas: 42357-98-2
chemspiderid: 7851781
dtxsid: DTXSID3068382
formula: C20H14N4O6
inchikey: WCDDKUNFTZUFEA-UHFFFAOYSA-N
norman_susdat_id: NS00022179
pubchem_cid: NA
smiles: COc1c(N/N=c2/cc3c(=O)n(C)c(=O)c4cccc(c2=O)c34)ccc(c1)[N+](=O)[O-]
inchi:
InChI=1S/C20H14N4O6/c1-23-19(26)12-5-3-4-11-17(12)13(20(23)27)9-15(18(11)25)22-21-14-7-6-10(24(28)29)8-16(14)30-2/h3-9,21H,1-2H3/b22-15-


name: 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-ethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)azo]-
cas: 42358-36-1
chemspiderid: 7851782
dtxsid: DTXSID8068383
formula: C21H16N4O6
inchikey: BCKFAEHMRREKIN-UHFFFAOYSA-N
norman_susdat_id: NS00022180
pubchem_cid: NA
smiles: CCn1c(=O)c2cccc3c2c(c/c(=N/Nc2c(OC)cc(cc2)[N+](=O)[O-])/c3=O)c1=O
inchi:
InChI=1S/C21H16N4O6/c1-3-24-20(27)13-6-4-5-12-18(13)14(21(24)28)10-16(19(12)26)23-22-15-8-7-11(25(29)30)9-17(15)31-2/h4-10,22H,3H2,1-2H3/b23-16-


name: 5-[(3-chlorophenyl)azo]-6-hydroxy-2-(3-methoxypropyl)-1H-benz[de]isoquinoline-1,3(2H)-dione
cas: 42358-38-3
dtxsid: DTXSID3068384
formula: C22H18ClN3O4
inchikey: KTPCHCSTIGKKSD-UHFFFAOYSA-N
norman_susdat_id: NS00057409
pubchem_cid: 135666592
smiles: O=C1C2=CC=CC=3C(O)=C(N=NC=4C=CC=C(Cl)C4)C=C(C(=O)N1CCCOC)C23
inchi:
InChI=1/C22H18ClN3O4/c1-30-10-4-9-26-21(28)16-8-3-7-15-19(16)17(22(26)29)12-18(20(15)27)25-24-14-6-2-5-13(23)11-14/h2-3,5-8,11-12,27H,4,9-10H2,1H3


name: 5-[(4-chlorophenyl)azo]-6-hydroxy-2-(3-methoxypropyl)-1H-benz[de]isoquinoline-1,3(2H)-dione
cas: 42358-39-4
dtxsid: DTXSID8068385
formula: C22H18ClN3O4
inchikey: ABVXLHURFQNCLR-UHFFFAOYSA-N
norman_susdat_id: NS00057410
pubchem_cid: 135666593
smiles: O=C1C2=CC=CC=3C(O)=C(N=NC4=CC=C(Cl)C=C4)C=C(C(=O)N1CCCOC)C23
inchi:
InChI=1/C22H18ClN3O4/c1-30-11-3-10-26-21(28)16-5-2-4-15-19(16)17(22(26)29)12-18(20(15)27)25-24-14-8-6-13(23)7-9-14/h2,4-9,12,27H,3,10-11H2,1H3


name: 1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-hydroxy-2-(3-methoxypropyl)-5-[(4-nitrophenyl)azo]-
cas: 42358-42-9
chemspiderid: 7852039
dtxsid: DTXSID3068386
formula: C22H18N4O6
inchikey: FMSAPXJGDRQBQW-UHFFFAOYSA-N
norman_susdat_id: NS00031164
pubchem_cid: NA
smiles: COCCCn1c(=O)c2cccc3c2c(c/c(=N/Nc2ccc(cc2)[N+](=O)[O-])/c3=O)c1=O
inchi:
InChI=1S/C22H18N4O6/c1-32-11-3-10-25-21(28)16-5-2-4-15-19(16)17(22(25)29)12-18(20(15)27)24-23-13-6-8-14(9-7-13)26(30)31/h2,4-9,12,23H,3,10-11H2,1H3/b24-18-


name: Heptadecafluoro-N-(2-hydroxyethyl)-N-propyloctanesulphonamide
cas: 4236-15-1
chemspiderid: 96750
dtxsid: DTXSID20195169
formula: C13H12F17N1O3S1
inchikey: NSAFUDAPGVUPIP-UHFFFAOYSA-N
norman_susdat_id: NS00011327
pubchem_cid: 107527
smiles: C(N([S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)=O)CCC)CO
inchi:
InChI=1S/C13H12F17NO3S/c1-2-3-31(4-5-32)35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h32H,2-5H2,1H3


name: Sodium 2-acetamido-5-hydroxynaphthalene-7-sulphonate
cas: 42360-29-2
formula: C12H11NO5S.Na
inchikey: ZTPFCTXEVJLMHG-UHFFFAOYSA-M
norman_susdat_id: NS00088858
smiles: [Na+].CC(=O)Nc1ccc2c(O)cc(cc2c1)S(=O)(=O)[O-]
inchi:
InChI=1/C12H11NO5S.Na/c1-7(14)13-9-2-3-11-8(4-9)5-10(6-12(11)15)19(16,17)18;/h2-6,15H,1H3,(H,13,14)(H,16,17,18);/q;+1/p-1


name: 2,3-dibromopropyl 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonate
cas: 42372-37-2
dtxsid: DTXSID30885867
formula: C13H11Br2N2O4S
inchikey: QPDJAIAXLQDVMI-UHFFFAOYSA-N
norman_susdat_id: NS00057337
pubchem_cid: NA
smiles: [N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OCC(Br)CBr)C1=O
inchi:
InChI=1/C13H10Br2N2O4S/c14-6-8(15)7-21-22(19,20)12-3-1-2-10-9(12)4-5-11(17-16)13(10)18/h1-5,8H,6-7H2


name: 3-methyl-2-[(1-methyl-2-phenyl-1H-indol-3-yl)azo]thiazolium chloride
cas: 42373-04-6
dtxsid: DTXSID0030900
formula: C19H17N4S
inchikey: WMAVHUWINYPPKT-UHFFFAOYSA-M
norman_susdat_id: NS00056962
pubchem_cid: NA
smiles: [Cl-].N(=NC=1C=2C=CC=CC2N(C1C=3C=CC=CC3)C)C=4SC=C[N+]4C
inchi:
InChI=1/C19H17N4S.ClH/c1-22-12-13-24-19(22)21-20-17-15-10-6-7-11-16(15)23(2)18(17)14-8-4-3-5-9-14;/h3-13H,1-2H3;1H/q+1;/p-1


name: 3-ethyl-5-methoxy-2-methylbenzothiazolium p-toluenesulphonate
cas: 42379-68-0
dtxsid: DTXSID7068390
formula: C11H14NOS
inchikey: RAPZVIBWDBUCCW-UHFFFAOYSA-M
norman_susdat_id: NS00058328
pubchem_cid: 170645
smiles: O=S(=O)([O-])C1=CC=C(C=C1)C.O(C=1C=CC=2SC(=[N+](C2C1)CC)C)C
inchi:
InChI=1/C11H14NOS.C7H8O3S/c1-4-12-8(2)14-11-6-5-9(13-3)7-10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


cas: 42381-20-4
formula: C50H71N5O6S
inchikey: NXJMKCPFHWVMKG-UHFFFAOYSA-N
norman_susdat_id: NS00056963
pubchem_cid: 3016351
name:
Butyl 2-[[3-[[[2-(diethylamino)-5-[(octadecylamino)sulphonyl]phenyl]amino]carbonyl]-4-hydroxy-1-naphthyl]azo]benzoate

inchi:
InChI=1/C50H71N5O6S/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35-51-62(59,60)39-33-34-47(55(7-3)8-4)46(37-39)52-49(57)43-38-45(40-29-24-25-30-41(40)48(43)56)54-53-44-32-27-26-31-42(44)50(58)61-36-10-6-2/h24-27,29-34,37-38,51,56H,5-23,28,35-36H2,1-4H3,(H,52,57)

smiles:
O=C(OCCCC)C=1C=CC=CC1N=NC2=CC(C(=O)NC3=CC(=CC=C3N(CC)CC)S(=O)(=O)NCCCCCCCCCCCCCCCCCC)=C(O)C=4C=CC=CC24


name: Desacetyl diltiazem
cas: 42399-40-6
chebiid: CHEBI:169833
chemspiderid: 82743
dtxsid: DTXSID00881093
formula: C20H24N2O3S1
inchikey: NZHUXMZTSSZXSB-MOPGFXCFSA-N
norman_susdat_id: NS00006884
pubchem_cid: 91638
smiles: COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1O
inchi:
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1


name: (S-(R*,R*))-3-((o-Aminophenyl)thio)-3-(p-methoxyphenyl)lactic acid
cas: 42399-48-4
chemspiderid: 4954321
dtxsid: DTXSID80195201
formula: C16H17N1O4S1
inchikey: KHQWPNQLSKDWAR-CABCVRRESA-N
norman_susdat_id: NS00031170
pubchem_cid: 6451869
smiles: COc1ccc(cc1)[C@H](Sc1c(N)cccc1)[C@@H](O)C(=O)O
inchi:
InChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15+/m1/s1


name: (2S,3s)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5h)-one
cas: 42399-49-5
chemspiderid: 2015449
dtxsid: DTXSID6057744
formula: C16H15N1O3S1
inchikey: LHBHZALHFIQJGJ-CABCVRRESA-N
norman_susdat_id: NS00007141
pubchem_cid: 2733673
smiles: COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O
inchi:
InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1


name: [R-(R*,R*)]-3-[(o-aminophenyl)thio]-3-(p-methoxyphenyl)lactic acid
cas: 42399-50-8
formula: C16H17NO4S
inchikey: KHQWPNQLSKDWAR-UHFFFAOYSA-N
norman_susdat_id: NS00088800
smiles: COc1ccc(cc1)C(Sc2ccccc2N)C(O)C(=O)O
inchi:
InChI=1/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)


cas: 42399-54-2
chebiid: CHEBI:82817
formula: C22H26N2O4S.ClH
inchikey: HDRXZJPWHTXQRI-JUDYQFGCSA-N
norman_susdat_id: NS00088144
smiles: Cl.COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C
name:
(2R-cis)-3-acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride

inchi:
InChI=1/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H


name: N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)prop-2-enamide
cas: 424-01-1
dtxsid: DTXSID20896003
formula: C11H6F15NO
inchikey: GZUJPJBXZUVMML-UHFFFAOYSA-N
norman_susdat_id: NS00109722
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNC(=O)C=C
inchi:
InChI=1S/C11H6F15NO/c1-2-4(28)27-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2,(H,27,28)


name: 1H,1H,7H-Perfluoroheptyl 4-methylbenzenesulfonate
cas: 424-16-8
chemspiderid: 489289
dtxsid: DTXSID30340244
formula: C14H10F12O3S1
inchikey: OXJVZWUUXGCJLH-UHFFFAOYSA-N
norman_susdat_id: NS00019077
pubchem_cid: 562853
smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
inchi:
InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3


cas: 42404-52-4
chemspiderid: 4954325
dtxsid: DTXSID80195206
formula: C32H48N2O12
inchikey: IOQMTDVZELDPFR-UHFFFAOYSA-N
norman_susdat_id: NS00031172
pubchem_cid: 6451876
smiles: CCC(COC(=O)NCCCCCCNC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
name:
2-(((((6-(((2,2-Bis(((1-oxoallyl)oxy)methyl)butoxy)carbonyl)amino)hexyl)amino)carbonyl)oxy)methyl)-2-ethyl-1,3-propanediyl diacrylate

inchi:
InChI=1S/C32H48N2O12/c1-7-25(35)41-19-31(11-5,20-42-26(36)8-2)23-45-29(39)33-17-15-13-14-16-18-34-30(40)46-24-32(12-6,21-43-27(37)9-3)22-44-28(38)10-4/h7-10H,1-4,11-24H2,5-6H3,(H,33,39)(H,34,40)


name: Zinc, bis[3,5-bis(1,1-dimethylethyl)-2-(hydroxy-?O)benzoato-?O]-, (T-4)-
cas: 42405-40-3
dtxsid: DTXSID30894010
formula: C30H42O6Zn
inchikey: HCOFMIWUFBMIPV-UHFFFAOYSA-L
norman_susdat_id: NS00112631
inchi:
InChI=1S/2C15H22O3.Zn/c2*1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h2*7-8,16H,1-6H3,(H,17,18);/q;;+2/p-2

smiles:
[H][O]1C2=C(C=C(C=C2C(=O)[O-][Zn++]11[O-]C(=O)C2=CC(=CC(=C2[O]1[H])C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C


name: Butorphanol
cas: 42408-82-2
chebiid: CHEBI:3242
chemspiderid: 16735714
dtxsid: DTXSID1022714
formula: C21H29N1O2
inchikey: IFKLAQQSCNILHL-QHAWAJNXSA-N
norman_susdat_id: NS00010339
pubchem_cid: 5361092
smiles: c1cc2c(cc1O)[C@@]34CCCC[C@]3([C@@H](C2)N(CC4)CC5CCC5)O
inchi:
InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1


name: BARBITURIC ACID,5-ET,5-(3-OH-1-ME)BUTYL
cas: 4241-40-1
chemspiderid: 85091
dtxsid: DTXSID90874257
formula: C11H18N2O4
inchikey: XYOPMDJVSWQZTM-UHFFFAOYSA-N
norman_susdat_id: NS00113981
pubchem_cid: 94288
smiles: CCC1(C(C)CC(C)O)C(O)=NC(=O)N=C1O
inchi:
InChI=1S/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)


name: Octanedioic acid, bis(phenylmethyl) ester
cas: 42413-23-0
chemspiderid: 149193
dtxsid: DTXSID7068392
formula: C22H26O4
inchikey: KWYCNDSIQMBOIS-UHFFFAOYSA-N
norman_susdat_id: NS00031176
pubchem_cid: 170648
smiles: O=C(CCCCCCC(=O)OCc1ccccc1)OCc1ccccc1
inchi:
InChI=1S/C22H26O4/c23-21(25-17-19-11-5-3-6-12-19)15-9-1-2-10-16-22(24)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2


name: SODIUM OLEOYL LACTY- LATE
cas: 42415-80-5
chemspiderid: 17333365
formula: C24H42O6
inchikey: AEBDQINWULSXIX-QXMHVHEDSA-N
norman_susdat_id: NS00014084
pubchem_cid: 16205126
smiles: [Na+].CCCCCCCCC=C/CCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O
inchi:
InChI=1S/C24H42O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27);/q;+1/p-1/b12-11-;


name: 3-ethyl-2-methylbenzoselenazolium 4-methylbenzenesulphonate
cas: 42423-89-2
formula: C10H12NSe.C7H7O3S
inchikey: YFNMUINSOYCPLD-UHFFFAOYSA-M
norman_susdat_id: NS00088380
smiles: CC[N+]1=C(C)[Se]c2ccccc12.Cc3ccc(cc3)S(=O)(=O)[O-]
inchi:
InChI=1/C10H12NSe.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


name: Dimethylbromonium hexafluoroantimonate(1-)
cas: 42427-72-5
formula: C2H6Br.F6Sb
inchikey: NWAINWREYNPXNE-UHFFFAOYSA-H
norman_susdat_id: NS00088145
smiles: C[Br+]C.F[Sb-](F)(F)(F)(F)F
inchi:
InChI=1/C2H6Br.6FH.Sb/c1-3-2;;;;;;;/h1-2H3;6*1H;/q+1;;;;;;;+5/p-6/rC2H6Br.F6Sb/c1-3-2;1-7(2,3,4,5)6/h1-2H3;/q+1;-1


name: tetradecachloro-m-terphenyl
cas: 42429-88-9
dtxsid: DTXSID70195215
formula: C18Cl14
inchikey: AJXJXJFNFUNEKT-UHFFFAOYSA-N
norman_susdat_id: NS00113430
smiles: ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
inchi:
InChI=1S/C18Cl14/c19-5-1(3-7(21)13(27)17(31)14(28)8(3)22)2(6(20)12(26)11(5)25)4-9(23)15(29)18(32)16(30)10(4)24


name: Ethyl a-hydroxy-a-methyl-3-phenylbenzofuran-7-acetate
cas: 42434-97-9
dtxsid: DTXSID60962473
formula: C19H18O4
inchikey: IQLIOUSSZDMCHB-UHFFFAOYSA-N
norman_susdat_id: NS00057326
pubchem_cid: 21149447
smiles: O=C(OCC)C(O)(C1=CC=CC2=C1OC=C2C=3C=CC=CC3)C
inchi:
InChI=1/C19H18O4/c1-3-22-18(20)19(2,21)16-11-7-10-14-15(12-23-17(14)16)13-8-5-4-6-9-13/h4-12,21H,3H2,1-2H3


name: a-hydroxy-a-methyl-3-phenylbenzofuran-7-acetic acid
cas: 42434-98-0
dtxsid: DTXSID20962474
formula: C17H14O4
inchikey: OVJJASWJBZNICC-UHFFFAOYSA-N
norman_susdat_id: NS00056531
pubchem_cid: 21149448
smiles: O=C(O)C(O)(C1=CC=CC2=C1OC=C2C=3C=CC=CC3)C
inchi:
InChI=1/C17H14O4/c1-17(20,16(18)19)14-9-5-8-12-13(10-21-15(12)14)11-6-3-2-4-7-11/h2-10,20H,1H3,(H,18,19)


name: N,N'''-ethylenebis[1,3,5-triazine-2,4,6-triamine]
cas: 42445-78-3
dtxsid: DTXSID20962494
formula: C8H14N12
inchikey: GVOXAHOKHXNNBX-UHFFFAOYSA-N
norman_susdat_id: NS00057328
pubchem_cid: 6451884
smiles: N=1C(=NC(=NC1N)NCCNC=2N=C(N=C(N2)N)N)N
inchi:
InChI=1/C8H14N12/c9-3-15-4(10)18-7(17-3)13-1-2-14-8-19-5(11)16-6(12)20-8/h1-2H2,(H5,9,10,13,15,17,18)(H5,11,12,14,16,19,20)


name: Estradiol
cas: 4245-41-4
chebiid: CHEBI:135981
dtxsid: DTXSID7045867
formula: C20H26O3
inchikey: FHXBMXJMKMWVRG-SLHNCBLASA-N
norman_susdat_id: NS00069052
pubchem_cid: 9818306
smiles: CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
inchi:
InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1


name: 4,4'-Carbonimidoylbis(N,N-diethylaniline)
cas: 42450-16-8
chemspiderid: 72865
dtxsid: DTXSID30195231
formula: C21H29N3
inchikey: HPKYMNAXAKNZCR-UHFFFAOYSA-N
norman_susdat_id: NS00031181
pubchem_cid: 80680
smiles: CCN(CC)c1ccc(cc1)C(=N)c1ccc(cc1)N(CC)CC
inchi:
InChI=1S/C21H29N3/c1-5-23(6-2)19-13-9-17(10-14-19)21(22)18-11-15-20(16-12-18)24(7-3)8-4/h9-16,22H,5-8H2,1-4H3


name: 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol
cas: 42452-55-1
dtxsid: DTXSID00884822
formula: C12H16F3N3O5
inchikey: BXCXWQRPMVCUKU-UHFFFAOYSA-N
norman_susdat_id: NS00057329
pubchem_cid: 170654
smiles: O=[N+]([O-])C=1C=C(C=C(C1N(CCO)CCC)[N+](=O)[O-])C(F)(F)F
inchi:
InChI=1/C12H14F3N3O5/c1-2-3-16(4-5-19)11-9(17(20)21)6-8(12(13,14)15)7-10(11)18(22)23/h6-7,19H,2-5H2,1H3


name: Tris(2-hydroxyethyl)ammonium 4-chloro-o-tolyloxyacetate
cas: 42459-68-7
formula: C9H9ClO3.C6H15NO3
inchikey: LWZVSTQWRNKGPB-UHFFFAOYSA-N
norman_susdat_id: NS00088387
smiles: Cc1cc(Cl)ccc1OCC(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C9H9ClO3.C6H15NO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;8-4-1-7(2-5-9)3-6-10/h2-4H,5H2,1H3,(H,11,12);8-10H,1-6H2


name: 10-benzyl-3,7-bis(1,1,3,3-tetramethylbutyl)-10H-phenothiazine
cas: 42460-67-3
dtxsid: DTXSID30195236
formula: C35H47NS
inchikey: ULUJZISRAAZRAL-UHFFFAOYSA-N
norman_susdat_id: NS00055993
pubchem_cid: 3016362
smiles: S1C2=CC(=CC=C2N(C3=CC=C(C=C13)C(C)(C)CC(C)(C)C)CC=4C=CC=CC4)C(C)(C)CC(C)(C)C
inchi:
InChI=1/C35H47NS/c1-32(2,3)23-34(7,8)26-16-18-28-30(20-26)37-31-21-27(35(9,10)24-33(4,5)6)17-19-29(31)36(28)22-25-14-12-11-13-15-25/h11-21H,22-24H2,1-10H3


name: Nimustine
cas: 42471-28-3
chebiid: CHEBI:75270
chemspiderid: 35876
dtxsid: DTXSID0045179
formula: C9H13Cl1N6O2
inchikey: VFEDRRNHLBGPNN-UHFFFAOYSA-N
norman_susdat_id: NS00006573
pubchem_cid: 39214
smiles: Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
inchi:
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)


cas: 42476-21-1
formula: C20H23N7O7.Na
inchikey: UDDUKFYJPZYIPC-ZEDZUCNESA-L
norman_susdat_id: NS00088146
smiles: [Na+].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N2C=O)N1
name:
Sodium hydrogen N-[4-[[(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamate

inchi:
InChI=1/C20H23N7O7.Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+1/p-2


name: Sodium 3-[(ethylanilino)methyl]benzenesulphonate
cas: 42480-72-8
dtxsid: DTXSID60195269
formula: C15H17NO3S
inchikey: BJHYURYBAHDTLS-UHFFFAOYSA-M
norman_susdat_id: NS00056532
pubchem_cid: 21149450
smiles: [Na+].O=S(=O)([O-])C=1C=CC=C(C1)CNC=2C=CC=CC2CC
inchi:
InChI=1/C15H17NO3S.Na/c1-2-13-7-3-4-9-15(13)16-11-12-6-5-8-14(10-12)20(17,18)19;/h3-10,16H,2,11H2,1H3,(H,17,18,19);/q;+1/p-1


name: 3-(2-hexadecenyl)dihydrofuran-2,5-dione
cas: 42482-07-5
dtxsid: DTXSID60884823
formula: C20H34O3
inchikey: MZDVKESGWJINHY-UHFFFAOYSA-N
norman_susdat_id: NS00057330
pubchem_cid: 520558
smiles: O=C1OC(=O)C(CC=CCCCCCCCCCCCCC)C1
inchi:
InChI=1/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h14-15,18H,2-13,16-17H2,1H3


name: Butanamide, N,N'-(2,5-dichloro-1,4-phenylene)bis[3-oxo-
cas: 42487-09-2
chemspiderid: 89232
dtxsid: DTXSID9068401
formula: C14H14Cl2N2O4
inchikey: UTAJOMREBNYBAJ-UHFFFAOYSA-N
norman_susdat_id: NS00020815
pubchem_cid: 98796
smiles: CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(=O)C)cc1Cl
inchi:
InChI=1S/C14H14Cl2N2O4/c1-7(19)3-13(21)17-11-5-10(16)12(6-9(11)15)18-14(22)4-8(2)20/h5-6H,3-4H2,1-2H3,(H,17,21)(H,18,22)


name: N2-(1-Oxododecyl)-L-arginine
cas: 42492-22-8
chemspiderid: 2595768
dtxsid: DTXSID10195279
formula: C18H36N4O3
inchikey: XTJKNGLLPGBHHO-HNNXBMFYSA-N
norman_susdat_id: NS00031192
pubchem_cid: 6451888
smiles: CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
inchi:
InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t15-/m0/s1


name: Nonacosanoic acid
cas: 4250-38-8
chebiid: CHEBI:84867
chemspiderid: 19071
dtxsid: DTXSID60195284
formula: C29H58O2
inchikey: IHEJEKZAKSNRLY-UHFFFAOYSA-N
norman_susdat_id: NS00031193
pubchem_cid: 20245
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
inchi:
InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)


name: 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazinium methanesulphonate
cas: 42505-79-3
dtxsid: DTXSID00962538
formula: C19H21ClN2S
inchikey: XQRUOHZMMIUQSB-UHFFFAOYSA-N
norman_susdat_id: NS00059517
pubchem_cid: 1238
smiles: O=S(=O)([O-])C.ClC1=CC=C2SC=3C=CC=CC3CC(C2=C1)[NH+]4CCN(C)CC4
inchi:
InChI=1/C19H21ClN2S.CH4O3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;1-5(2,3)4/h2-7,13,17H,8-12H2,1H3;1H3,(H,2,3,4)


name: 1-carboxyethyl stearate
cas: 4253-64-9
chebiid: CHEBI:169845
dtxsid: DTXSID60962554
formula: C21H40O4
inchikey: QMGGUIASDZZMHS-UHFFFAOYSA-N
norman_susdat_id: NS00047147
pubchem_cid: 86677
smiles: O=C(OC(C(=O)O)C)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)


name: 6'-[ethyl(p-tolyl)amino]-2'-(methylphenylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
cas: 42530-35-8
dtxsid: DTXSID20885871
formula: C36H30N2O3
inchikey: PALATEZPVSTFIX-UHFFFAOYSA-N
norman_susdat_id: NS00060607
pubchem_cid: 170669
smiles: O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(C=5C=CC=CC5)C)N(C6=CC=C(C=C6)C)CC)C=7C=CC=CC17
inchi:
InChI=1/C36H30N2O3/c1-4-38(26-16-14-24(2)15-17-26)28-18-20-31-34(23-28)40-33-21-19-27(37(3)25-10-6-5-7-11-25)22-32(33)36(31)30-13-9-8-12-29(30)35(39)41-36/h5-23H,4H2,1-3H3


name: N-(N-((Phenylmethoxy)carbonyl)-L-leucyl)-L-isoleucine
cas: 42537-96-2
chemspiderid: 4396357
dtxsid: DTXSID80195327
formula: C20H30N2O5
inchikey: VFBACQGDAHTASH-XIRDDKMYSA-N
norman_susdat_id: NS00031206
pubchem_cid: 6451892
smiles: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
inchi:
InChI=1S/C20H30N2O5/c1-5-14(4)17(19(24)25)22-18(23)16(11-13(2)3)21-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)/t14-,16-,17-/m0/s1


name: YM218
cas: 425375-94-6
chemspiderid: 8092672
formula: C35H38F2N4O4
inchikey: VDUUABBYYOPFAW-WMMMYUQOSA-N
norman_susdat_id: NS00015597
pubchem_cid: 9917025
smiles: CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCC(C(=CC(=O)N4CCC(CC4)N5CCCCC5)C6=CC=CC=C63)(F)F
inchi:
InChI=1S/C35H38F2N4O4/c1-24-28(15-22-45-24)33(43)38-26-11-9-25(10-12-26)34(44)41-21-16-35(36,37)30(29-7-3-4-8-31(29)41)23-32(42)40-19-13-27(14-20-40)39-17-5-2-6-18-39/h3-4,7-12,15,22-23,27H,2,5-6,13-14,16-21H2,1H3,(H,38,43)/b30-23-


name: N-(N-((Benzyloxy)carbonyl)-L-isoleucyl)-L-isoleucine
cas: 42538-01-2
chemspiderid: 2710018
dtxsid: DTXSID40195328
formula: C20H30N2O5
inchikey: QJJULDSUCQXEDB-OTRWWLKZSA-N
norman_susdat_id: NS00031207
pubchem_cid: 6451893
smiles: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)O
inchi:
InChI=1S/C20H30N2O5/c1-5-13(3)16(18(23)21-17(19(24)25)14(4)6-2)22-20(26)27-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t13-,14-,16-,17-/m0/s1


name: Semagacestat
cas: 425386-60-3
chebiid: CHEBI:131158
dtxsid: DTXSID10235740
formula: C19H27N3O4
inchikey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
norman_susdat_id: NS00069725
pubchem_cid: 9843750
smiles: CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
inchi:
InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1


cas: 42540-40-9
chebiid: CHEBI:3481
formula: C19H18N6O6S2.Na
inchikey: ICZOIXFFVKYXOM-YCLOEFEOSA-M
norman_susdat_id: NS00089630
smiles: [Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](OC=O)c4ccccc4)C3=O)C(=O)[O-]
name:
Sodium [6R-[6a,7ß(R*)]]-7-[[(formyloxy)phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

inchi:
InChI=1/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1


name: 2,5-diethoxy-4-(morpholin-4-yl)benzenediazonium hexafluorophosphate
cas: 4255-94-1
formula: C14H20N3O3.F6P
inchikey: NZVOTKLLJFYVOV-UHFFFAOYSA-N
norman_susdat_id: NS00082871
smiles: CCOc1cc(N2CCOCC2)c(OCC)cc1[N+]#N.F[P-](F)(F)(F)(F)F
inchi:
InChI=1/C14H20N3O3.F6P/c1-3-19-13-10-12(17-5-7-18-8-6-17)14(20-4-2)9-11(13)16-15;1-7(2,3,4,5)6/h9-10H,3-8H2,1-2H3;/q+1;-1


name: Crocin
cas: 42553-65-1
chebiid: CHEBI:79068
chemspiderid: 4444645
dtxsid: DTXSID7046172
formula: C44H64O24
inchikey: SEBIKDIMAPSUBY-RTJKDTQDSA-N
norman_susdat_id: NS00014803
pubchem_cid: 5281233
inchi:
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1

smiles:
C/C(=CC=CC=C(C=CC=C(C(=O)OC1OC(C(C(C1O)O)O)COC2OC(C(C(C2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3OC(C(C(C3O)O)O)COC4OC(C(C(C4O)O)O)CO)C


name: Lead propionate
cas: 42558-73-6
formula: C3H6O2.xPb
inchikey: PIZLXMSTAVEDNR-UHFFFAOYSA-N
norman_susdat_id: NS00090366
smiles: [Pb].CCC(O)=O
inchi:
InChI=1/C3H6O2.Pb.2H/c1-2-3(4)5;;;/h2H2,1H3,(H,4,5);;;/q;+4;;/rC3H6O2.H2Pb/c1-2-3(4)5;/h2H2,1H3,(H,4,5);1H2/q;+4


name: Sodium 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl hexanoate
cas: 42566-88-1
dtxsid: DTXSID50962563
formula: C12H20O6
inchikey: AMJZVHHOVFFTOM-UHFFFAOYSA-N
norman_susdat_id: NS00060608
pubchem_cid: 16205128
smiles: [Na+].O=C(OC(C(=O)OC(C(=O)O)C)C)CCCCC
inchi:
InChI=1/C12H20O6.Na/c1-4-5-6-7-10(13)17-9(3)12(16)18-8(2)11(14)15;/h8-9H,4-7H2,1-3H3,(H,14,15);/q;+1


cas: 425664-29-5
dtxsid: DTXSID60882965
norman_susdat_id: NS00110995
name:
2-Propenoic acid, 2-[methyl[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]amino]ethyl ester, polymer with octadecyl 2-propenoate


name: Bis[(3-ethyl-3-oxetanyl)methyl](phenyl)phosphine
cas: 42567-04-4
dtxsid: DTXSID9068405
formula: C18H27O2P
inchikey: SMRWYOMOBYFKAZ-UHFFFAOYSA-N
norman_susdat_id: NS00059085
pubchem_cid: NA
smiles: O1CC(C1)(CP(C=2C=CC=CC2)CC3(COC3)CC)CC
inchi:
InChI=1/C18H27O2P/c1-3-17(10-19-11-17)14-21(16-8-6-5-7-9-16)15-18(4-2)12-20-13-18/h5-9H,3-4,10-15H2,1-2H3


name: (4-Cyclohexylphenyl)(diphenyl)sulfanium nonafluorobutane-1-sulfonate
cas: 425670-64-0
dtxsid: DTXSID50895605
formula: C28H25F9O3S2
inchikey: UFADEYDBOXASBQ-UHFFFAOYSA-M
norman_susdat_id: NS00110728
smiles: [O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C1CCC(CC1)c1ccc(cc1)[S+](c1ccccc1)c1ccccc1
inchi:
InChI=1S/C24H25S.C4HF9O3S/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-3,6-9,12-20H,1,4-5,10-11H2;(H,14,15,16)/q+1;/p-1


name: 6:2 Fluorotelomer sulfonate
cas: 425670-75-3
dtxsid: DTXSID40873417
formula: C8H4F13O3S
inchikey: VIONGDJUYAYOPU-UHFFFAOYSA-M
norman_susdat_id: NS00110249
smiles: [O-]S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)/p-1


cas: 425671-29-0
dtxsid: DTXSID10962564
formula: C23H27N3O4
inchikey: PNHFDVSKDSLUFH-UHFFFAOYSA-N
norman_susdat_id: NS00068336
smiles: Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1
name:
2-Methyl-2-[4-(3-{1-[(4-methylphenyl)methyl]-5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl}propyl)phenoxy]propanoic acid

inchi:
InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)


name: 1,3,5-Triazine, 2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-
cas: 42573-57-9
chemspiderid: 149212
dtxsid: DTXSID4068406
formula: C14H9Cl6N3O1
inchikey: MCNPOZMLKGDJGP-UHFFFAOYSA-N
norman_susdat_id: NS00031216
pubchem_cid: 170671
smiles: COc1ccc(/C=C/c2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
inchi:
InChI=1S/C14H9Cl6N3O/c1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20/h2-7H,1H3/b7-4+


name: Sulphuric acid, barium lead salt
cas: 42579-89-5
formula: Ba.xH2O4S.xPb
inchikey: XQRNVBQUGGGFCO-UHFFFAOYSA-N
norman_susdat_id: NS00089877
smiles: [Ba].[Pb].OS(O)(=O)=O
inchi:
InChI=1/Ba.H2O4S.Pb.2H/c;1-5(2,3)4;;;/h;(H2,1,2,3,4);;;/q+2;;+4;;/rBa.H2O4S.H2Pb/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;+4


name: 3-[2-(4,5-dihydro-2-undecyl-1H-imidazol-1-yl)ethoxy]propionic acid
cas: 4258-46-2
dtxsid: DTXSID30195357
formula: C19H36N2O3
inchikey: OURQEILTTSQHJV-UHFFFAOYSA-N
norman_susdat_id: NS00047148
pubchem_cid: 77941
smiles: O=C(O)CCOCCN1C(=NCC1)CCCCCCCCCCC
inchi:
InChI=1/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-18-20-13-14-21(18)15-17-24-16-12-19(22)23/h2-17H2,1H3,(H,22,23)


name: Kinoprene
cas: 42588-37-4
chebiid: CHEBI:39243
chemspiderid: 8014202
dtxsid: DTXSID3032624
formula: C18H28O2
inchikey: FZRBKIRIBLNOAM-WHVZTFIZSA-N
norman_susdat_id: NS00004731
pubchem_cid: 37852
smiles: CC(C)CCCC(C)CC=CC(C)=CC(=O)OCC#C
inchi:
InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+


name: O,O-bis(2-ethylhexyl) bis(dithiophosphate)
cas: 4259-15-8
chemspiderid: 20731
formula: C16H35O2P1S2
inchikey: DQNJHGSFNUDORY-UHFFFAOYSA-N
norman_susdat_id: NS00005602
pubchem_cid: 22062
smiles: CCCCC(CC)COP(S)(=S)OCC(CC)CCCC
inchi:
InChI=1S/C16H35O2PS2/c1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,20,21)


name: Tricyclodecanedimethanol diacrylate
cas: 42594-17-2
chemspiderid: 2300851
dtxsid: DTXSID5044940
formula: C18H24O4
inchikey: VEBCLRKUSAGCDF-UHFFFAOYSA-N
norman_susdat_id: NS00009781
pubchem_cid: 3036974
smiles: C=CC(=O)OCC1CCC2C3CC(CC3COC(=O)C=C)C12
inchi:
InChI=1S/C18H24O4/c1-3-16(19)21-9-11-5-6-14-15-8-12(18(11)14)7-13(15)10-22-17(20)4-2/h3-4,11-15,18H,1-2,5-10H2


name: Phosphonic acid, methyl-, bis[(5-ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphorinan-5-yl)methyl] ester
cas: 42595-45-9
chemspiderid: 85302
dtxsid: DTXSID9068407
formula: C15H31O9P3
inchikey: WUGSTSBQFHQUJQ-UHFFFAOYSA-N
norman_susdat_id: NS00020088
pubchem_cid: 94526
smiles: CCC1(COP(=O)(C)OCC2(CC)COP(=O)(C)OC2)COP(=O)(C)OC1
inchi:
InChI=1S/C15H31O9P3/c1-6-14(8-19-25(3,16)20-9-14)12-23-27(5,18)24-13-15(7-2)10-21-26(4,17)22-11-15/h6-13H2,1-5H3/t14-,15-,25-,26-


name: Ronifibrate
cas: 42597-57-9
chebiid: CHEBI:135588
chemspiderid: 61925
dtxsid: DTXSID80195362
formula: C19H20Cl1N1O5
inchikey: AYJVGKWCGIYEAK-UHFFFAOYSA-N
norman_susdat_id: NS00007564
pubchem_cid: 68671
smiles: CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cccnc1
inchi:
InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3


name: Tris[2-(2-ethoxyethoxy)ethyl] borate
cas: 42598-88-9
dtxsid: DTXSID40195363
formula: C18H39BO9
inchikey: KIIAGUXVNQQAHX-UHFFFAOYSA-N
norman_susdat_id: NS00059593
pubchem_cid: 14402221
smiles: O(B(OCCOCCOCC)OCCOCCOCC)CCOCCOCC
inchi:
InChI=1/C18H39BO9/c1-4-20-7-10-23-13-16-26-19(27-17-14-24-11-8-21-5-2)28-18-15-25-12-9-22-6-3/h4-18H2,1-3H3


name: Fluorometholone
cas: 426-13-1
chebiid: CHEBI:31625
chemspiderid: 9494
dtxsid: DTXSID7047435
formula: C22H29F1O4
inchikey: FAOZLTXFLGPHNG-KNAQIMQKSA-N
norman_susdat_id: NS00007682
pubchem_cid: 9878
smiles: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
inchi:
InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1


name: Decane-1,10-diyl bis(heptafluorobutanoate)
cas: 426-64-2
dtxsid: DTXSID60897554
formula: C18H20F14O4
inchikey: AVVCGEANSDZGAS-UHFFFAOYSA-N
norman_susdat_id: NS00111180
smiles: FC(F)(F)C(F)(F)C(F)(F)C(=O)OCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C18H20F14O4/c19-13(20,15(23,24)17(27,28)29)11(33)35-9-7-5-3-1-2-4-6-8-10-36-12(34)14(21,22)16(25,26)18(30,31)32/h1-10H2


name: Tetraphenylphosphonium tetrafluoroborate
cas: 426-79-9
formula: C24H20P.BF4
inchikey: MAJBFAYVSDYMQG-UHFFFAOYSA-N
norman_susdat_id: NS00080294
smiles: F[B-](F)(F)F.c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4
inchi:
InChI=1/C24H20P.BF4/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;/q+1;-1


name: N-(4-fluorophenyl)adamantane-1-carboxamide
cas: 42600-82-8
chemspiderid: 293472
dtxsid: DTXSID30317911
formula: C17H20F1N1O1
inchikey: TTZQRXNXZRWGHT-UHFFFAOYSA-N
norman_susdat_id: NS00016911
pubchem_cid: 331251
smiles: C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC=C(C=C4)F
inchi:
InChI=1S/C17H20FNO/c18-14-1-3-15(4-2-14)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)


name: Tris(2-hydroxyethyl)ammonium 2-(dodecyloxy)ethyl sulphate
cas: 42608-87-7
formula: C14H30O5S.C6H15NO3
inchikey: BPWXLHABHDYGTI-UHFFFAOYSA-N
norman_susdat_id: NS00089896
smiles: CCCCCCCCCCCCOCCOS(=O)(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C14H30O5S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;8-4-1-7(2-5-9)3-6-10/h2-14H2,1H3,(H,15,16,17);8-10H,1-6H2


name: Daimuron
cas: 42609-52-9
chebiid: CHEBI:81739
chemspiderid: 35899
dtxsid: DTXSID2058099
formula: C17H20N2O1
inchikey: NNYRZQHKCHEXSD-UHFFFAOYSA-N
norman_susdat_id: NS00009479
pubchem_cid: 39238
smiles: Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1
inchi:
InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)


name: 1-[[(1-oxooctadecyl)amino]methyl]pyridinium chloride
cas: 4261-72-7
dtxsid: DTXSID80962612
formula: C24H43N2O
inchikey: XAVCZNYPFYJSJJ-UHFFFAOYSA-N
norman_susdat_id: NS00048479
pubchem_cid: 77945
smiles: [Cl-].O=C(NC[N+]=1C=CC=CC1)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C24H42N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-24(27)25-23-26-21-18-16-19-22-26;/h16,18-19,21-22H,2-15,17,20,23H2,1H3;1H


name: ETHYLHEXYL PCA
cas: 4261-80-7
chemspiderid: 14248680
formula: C13H23N1O3
inchikey: YEMWTVRIHVDMPF-UHFFFAOYSA-N
norman_susdat_id: NS00013678
pubchem_cid: 19939357
smiles: CCCCC(CC)COC(=O)[C@@H]1CCC(=O)N1
inchi:
InChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-17-13(16)11-7-8-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15)/t10?,11-/m0/s1


name: Orteronel
cas: 426219-32-1
formula: C18H17N3O2
inchikey: OZPFIJIOIVJZMN-SFHVURJKSA-N
norman_susdat_id: NS00069633
pubchem_cid: 9796590
smiles: CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1
inchi:
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1


name: Razupenem
cas: 426253-04-5
formula: C18H21N3O4S2
inchikey: XFGOMLIRJYURLQ-GOKYHWASSA-N
norman_susdat_id: NS00069721
pubchem_cid: 10993211
smiles: C[C@H]1C=C(c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)CN1
inchi:
InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1


name: Teclothiazide
cas: 4267-05-4
chebiid: CHEBI:135672
formula: C8H7Cl4N3O4S2
inchikey: GUTZRTRUIMWMJZ-UHFFFAOYSA-N
norman_susdat_id: NS00047152
pubchem_cid: 71656
smiles: O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)C(Cl)(Cl)Cl
inchi:
InChI=1/C8H7Cl4N3O4S2/c9-3-1-4-6(2-5(3)20(13,16)17)21(18,19)15-7(14-4)8(10,11)12/h1-2,7,14-15H,(H2,13,16,17)


name: Tybamate
cas: 4268-36-4
chemspiderid: 19092
dtxsid: DTXSID7023728
formula: C13H26N2O4
inchikey: PRBORDFJHHAISJ-UHFFFAOYNA-N
norman_susdat_id: NS00031223
pubchem_cid: NA
smiles: CCCCNC(=O)OCC(C)(CCC)COC(=O)N
inchi:
InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)/t13-/m0/s1


name: Sodium pentadecanoate
cas: 4268-63-7
formula: C15H30O2.Na
inchi: InChI=1/5C10H20O2.5Na/c5*1-2-3-4-5-6-7-8-9-10(11)12;;;;;/h5*2-9H2,1H3,(H,11,12);;;;;/q;;;;;5*+1/p-5
inchikey: ITKRWUFPEKGECA-UHFFFAOYSA-I
norman_susdat_id: NS00082864
smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-]


name: Desomorphine [INN:BAN:DCF]
cas: 427-00-9
chebiid: CHEBI:135119
chemspiderid: 4515044
dtxsid: DTXSID10195390
formula: C17H21N1O2
inchikey: LNNWVNGFPYWNQE-GMIGKAJZSA-N
norman_susdat_id: NS00015682
pubchem_cid: 5362456
smiles: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4
inchi:
InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1


name: Cyproterone acetate
cas: 427-51-0
chebiid: CHEBI:50743
chemspiderid: 9496
dtxsid: DTXSID5020366
formula: C24H29Cl1O4
inchikey: UWFYSQMTEOIJJG-FDTZYFLXSA-N
norman_susdat_id: NS00003744
pubchem_cid: 9880
smiles: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
inchi:
InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1


name: N-4-aminobenzoyl-L-glutamic acid
cas: 4271-30-1
dtxsid: DTXSID10873641
formula: C12H14N2O5
inchikey: GADGMZDHLQLZRI-UHFFFAOYSA-N
norman_susdat_id: NS00047839
pubchem_cid: 65138
smiles: O=C(O)CCC(NC(=O)C1=CC=C(N)C=C1)C(=O)O
inchi:
InChI=1/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)


name: 9-{4-[4-(9-hydroxy-9H-fluoren-9-yl)phenyl]phenyl}-9H-fluoren-9-ol
cas: 427165-44-4
chemspiderid: 9908709
formula: C38H26O2
inchikey: COCUJCCLTHFNHJ-UHFFFAOYSA-N
norman_susdat_id: NS00004407
pubchem_cid: 11733996
smiles: OC1(c2ccccc2-c2ccccc12)c1ccc(cc1)-c1ccc(cc1)C1(O)c2ccccc2-c2ccccc12
inchi:
InChI=1S/C38H26O2/c39-37(33-13-5-1-9-29(33)30-10-2-6-14-34(30)37)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38(40)35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24,39-40H


name: p-nitrophenyl N2-(benzyloxycarbonyl)-L-lysinate
cas: 4272-71-3
formula: C20H23N3O6
inchikey: VMKGUOYDQYWEJP-SFHVURJKSA-N
norman_susdat_id: NS00082905
smiles: NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)[N+](=O)[O-]
inchi:
InChI=1/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)


name: (S)-N-[5-amino-1-(chloroacetyl)pentyl]-p-toluenesulphonamide monohydrochloride
cas: 4272-74-6
dtxsid: DTXSID3045807
formula: C14H21ClN2O3S
inchikey: YFCUZWYIPBUQBD-ZOWNYOTGSA-N
norman_susdat_id: NS00047215
pubchem_cid: 4427
smiles: Cl.O=C(CCl)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCCN
inchi:
InChI=1/C14H21ClN2O3S.ClH/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16;/h5-8,13,17H,2-4,9-10,16H2,1H3;1H


name: Methacrylic acid, monoester with propanediyl (2,2,4-trimethylhexane-1,6-diyl)dicarbamate
cas: 42720-23-0
dtxsid: DTXSID60962650
formula: C25H42N2O8
inchikey: GWMPUPWCOOCMLZ-UHFFFAOYSA-N
norman_susdat_id: NS00060609
pubchem_cid: 18373618
smiles: O=C(OC(C)COC(=O)C(=C)C)NCCC(C)CC(C)(C)CNC(=O)OC(C)COC(=O)C(=C)C
inchi:
InChI=1/C25H42N2O8/c1-16(2)21(28)32-13-19(6)34-23(30)26-11-10-18(5)12-25(8,9)15-27-24(31)35-20(7)14-33-22(29)17(3)4/h18-20H,1,3,10-15H2,2,4-9H3,(H,26,30)(H,27,31)


name: 2-(diphenylacetyl)-1H-indene-1,3(2H)-dione, monosodium salt
cas: 42721-99-3
formula: C23H15O3.Na
inchikey: YCKTVRYJMHFIRH-UHFFFAOYSA-N
norman_susdat_id: NS00090368
smiles: [Na+].O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O
inchi:
InChI=1/C23H16O3.Na/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1-14,19-20H;/q;+1


name: D-gluconic acid, compound with 2,2',2''-nitrilotrisethanol (1:1)
cas: 42728-79-0
formula: C6H15NO3.C6H12O7
inchikey: GWEBWJIKMNJFHE-IFWQJVLJSA-N
norman_susdat_id: NS00089924
smiles: OCCN(CCO)CCO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
inchi:
InChI=1/C6H15NO3.C6H12O7/c8-4-1-7(2-5-9)3-6-10;7-1-2(8)3(9)4(10)5(11)6(12)13/h8-10H,1-6H2;2-5,7-11H,1H2,(H,12,13)


name: Butanamide, N-(6-ethoxy-2-benzothiazolyl)-3-oxo-
cas: 4273-88-5
chemspiderid: 86850
dtxsid: DTXSID3063384
formula: C13H14N2O3S1
inchikey: GXFGVXXEQKKDGE-UHFFFAOYSA-N
norman_susdat_id: NS00021151
pubchem_cid: 96209
smiles: CCOc1cc2c(cc1)nc(NC(=O)CC(=O)C)s2
inchi:
InChI=1S/C13H14N2O3S/c1-3-18-9-4-5-10-11(7-9)19-13(14-10)15-12(17)6-8(2)16/h4-5,7H,3,6H2,1-2H3,(H,14,15,17)


name: 2-Naphthalenecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-
cas: 4273-92-1
chemspiderid: 70345
dtxsid: DTXSID8063385
formula: C19H16Cl1N1O4
inchikey: QIHKTBRNOLQDGQ-UHFFFAOYSA-N
norman_susdat_id: NS00008565
pubchem_cid: 77955
smiles: COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl
inchi:
InChI=1S/C19H16ClNO4/c1-24-17-10-15(18(25-2)9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)


name: 2-(2-chloro-4-nitrophenylazo)-5-methoxy-p-toluidine
cas: 4274-06-0
formula: C14H14ClN4O3
inchikey: BUHDOMOJOMCPRZ-UHFFFAOYSA-N
norman_susdat_id: NS00047216
pubchem_cid: 20268
smiles: O=[N+]([O-])C1=CC=C(N=NC=2C=C(C(OC)=CC2N)C)C(Cl)=C1
inchi:
InChI=1/C14H13ClN4O3/c1-8-5-13(11(16)7-14(8)22-2)18-17-12-4-3-9(19(20)21)6-10(12)15/h3-7H,16H2,1-2H3


name: 1,1'-Sulfonylbis[3,5-dibromo-4-(2,3-dibromopropoxy)benzene]
cas: 42757-55-1
chemspiderid: 2284331
dtxsid: DTXSID5044942
formula: C18H14Br8O4S1
inchikey: CWZVMVIHYSYLSI-UHFFFAOYSA-N
norman_susdat_id: NS00002469
pubchem_cid: 3016379
smiles: BrCC(Br)COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
inchi:
InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2


name: 1H-Benz[f]indene-1,3(2H)-dione, 2-(3-hydroxy-2-quinolinyl)-
cas: 42757-85-7
chemspiderid: 142698
dtxsid: DTXSID3068415
formula: C22H13N1O3
inchikey: AQVPQYNGAFRALM-UHFFFAOYSA-N
norman_susdat_id: NS00031233
pubchem_cid: 162526
smiles: Oc1c(nc2ccccc2c1)C1C(=O)c2cc3c(cccc3)cc2C1=O
inchi:
InChI=1S/C22H13NO3/c24-18-11-14-7-3-4-8-17(14)23-20(18)19-21(25)15-9-12-5-1-2-6-13(12)10-16(15)22(19)26/h1-11,19,24H


name: 2,6-bis[(4-azidophenyl)methylene]-4-hydroxycyclohexan-1-one
cas: 42759-78-4
formula: C20H18N6O2
inchikey: QUVZIPHUYYZGMW-UHFFFAOYSA-N
norman_susdat_id: NS00059659
pubchem_cid: 3016380
smiles: [N-]=[N+]=NC1=CC=C(C=C1)C=C2C(=O)C(=CC3=CC=C(N=[N+]=[N-])C=C3)CC(O)C2
inchi:
InChI=1/C20H16N6O2/c21-25-23-17-5-1-13(2-6-17)9-15-11-19(27)12-16(20(15)28)10-14-3-7-18(8-4-14)24-26-22/h1-10,19,27H,11-12H2


name: Trimethyl(2-myristoyloxyethyl)ammonium chloride
cas: 4277-89-8
dtxsid: DTXSID00962679
formula: C19H40NO2
inchikey: CNJMYRYCYNAIOF-UHFFFAOYSA-M
norman_susdat_id: NS00047217
pubchem_cid: 77963
smiles: [Cl-].O=C(OCC[N+](C)(C)C)CCCCCCCCCCCCC
inchi:
InChI=1/C19H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18-17-20(2,3)4;/h5-18H2,1-4H3;1H/q+1;/p-1


name: Ethanol, 2,2'-[[4-[(3,5-dinitro-2-thienyl)azo]phenyl]imino]bis-, diacetate (ester)
cas: 42783-06-2
chemspiderid: 142699
dtxsid: DTXSID8068418
formula: C18H19N5O8S1
inchikey: YPNBSXJSFUWYMV-UHFFFAOYSA-N
norman_susdat_id: NS00020305
pubchem_cid: 162527
smiles: CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(cc(s1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C18H19N5O8S/c1-12(24)30-9-7-21(8-10-31-13(2)25)15-5-3-14(4-6-15)19-20-18-16(22(26)27)11-17(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3/b20-19+


name: 3,10-Bis((4-amino-3-sulphophenyl)amino)-6,13-dichlorotriphenodioxazine-4,11-disulphonic acid
cas: 42783-21-1
chemspiderid: 9204490
dtxsid: DTXSID40195469
formula: C30H20Cl2N6O14S4
inchikey: LKJYEFYOHSCHFC-UHFFFAOYSA-N
norman_susdat_id: NS00031240
pubchem_cid: 11029315
inchi:
InChI=1S/C30H20Cl2N6O14S4/c31-21-24-28(52-26-16(38-24)6-8-18(30(26)56(48,49)50)36-12-2-4-14(34)20(10-12)54(42,43)44)22(32)23-27(21)51-25-15(37-23)5-7-17(29(25)55(45,46)47)35-11-1-3-13(33)19(9-11)53(39,40)41/h1-10,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)

smiles:
Nc1c(cc(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6cc(c(N)cc6)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1)S(=O)(=O)O


name: 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-pyrido(3,2-b)-1,4-diazepin-2-one 4-oxide
cas: 42785-23-9
chemspiderid: 21161308
dtxsid: DTXSID30195473
formula: C14H9Cl2N3O2
inchikey: ABFSJKJZYUNTMF-UHFFFAOYSA-N
norman_susdat_id: NS00031242
pubchem_cid: 6451923
smiles: Clc1ccc2NC(=O)CC(=O)N(c3ccccc3Cl)c2n1
inchi:
InChI=1S/C14H9Cl2N3O2/c15-8-3-1-2-4-10(8)19-13(21)7-12(20)17-9-5-6-11(16)18-14(9)19/h1-6H,7H2,(H,17,20)


name: N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2
cas: 427878-02-2
formula: C19H22N6O3
inchikey: ZZTMFGIGOADCFX-UHFFFAOYSA-N
norman_susdat_id: NS00070345
pubchem_cid: 10134493
smiles: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
inchi:
InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)


name: Midodrine
cas: 42794-76-3
chebiid: CHEBI:6933
chemspiderid: 4050
dtxsid: DTXSID0023321
formula: C12H18N2O4
inchikey: PTKSEFOSCHHMPD-UHFFFAOYSA-N
norman_susdat_id: NS00008914
pubchem_cid: 4195
smiles: COc1ccc(OC)c(c1)C(O)CNC(=O)CN
inchi:
InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)


name: Benzoic acid, o-(4-biphenylylcarbonyl)-
cas: 42797-18-2
chemspiderid: 35951
dtxsid: DTXSID90195479
formula: C20H14O3
inchikey: NBYNVBRXIUUSIG-UHFFFAOYSA-N
norman_susdat_id: NS00005044
pubchem_cid: 39302
smiles: OC(=O)c1ccccc1C(=O)c1ccc(cc1)-c1ccccc1
inchi:
InChI=1S/C20H14O3/c21-19(17-8-4-5-9-18(17)20(22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,22,23)


name: 1-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-proline, compound with cyclohexylamine (1:1)
cas: 42808-11-7
dtxsid: DTXSID90962709
formula: C17H20N2O4S
inchikey: FBKAILSRUGKVAL-RSAXXLAASA-N
norman_susdat_id: NS00059138
pubchem_cid: 6451924
smiles: O=C(O)C1N(CCC1)S(=O)(=O)C2=CC=CC=3C2=CC=CC3N(C)C.NC1CCCCC1
inchi:
InChI=1/C17H20N2O4S.C6H13N/c1-18(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)19-11-5-9-15(19)17(20)21;7-6-4-2-1-3-5-6/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,21);6H,1-5,7H2


name: Sodium butyl 9(or 10)-(sulfooxy)stearate
cas: 42808-36-6
chemspiderid: 77309
formula: C22H44O6S1
inchikey: RNLRJGXXUNHQLP-UHFFFAOYSA-M
norman_susdat_id: NS00019814
pubchem_cid: 23678412
smiles: [Na+].CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-]
inchi:
InChI=1S/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)/t21-/m0/s1


name: Triphenylphosphonium 9H-fluoren-9-ylide
cas: 42809-78-9
chemspiderid: 218391
dtxsid: DTXSID50195490
formula: C31H23P1
inchikey: WAIYJGWQTGVSJY-UHFFFAOYSA-N
norman_susdat_id: NS00031245
pubchem_cid: 249417
smiles: c1ccc(cc1)P(=C1c2ccccc2c2c1cccc2)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C31H23P/c1-4-14-24(15-5-1)32(25-16-6-2-7-17-25,26-18-8-3-9-19-26)31-29-22-12-10-20-27(29)28-21-11-13-23-30(28)31/h1-23H


name: 2-(2-anilinovinyl)-4,5-dihydro-3-(3-sulphonatopropyl)thiazolium
cas: 42825-73-0
dtxsid: DTXSID80962718
formula: C14H19N2O3S2
inchikey: DMMOMOLSKPDLPY-UHFFFAOYSA-N
norman_susdat_id: NS00059622
pubchem_cid: NA
smiles: O=S(=O)([O-])CCC[N+]1=C(SCC1)C=CNC=2C=CC=CC2
inchi:
InChI=1/C14H18N2O3S2/c17-21(18,19)12-4-9-16-10-11-20-14(16)7-8-15-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,17,18,19)


name: Flumequine
cas: 42835-25-6
chebiid: CHEBI:85269
chemspiderid: 3257
dtxsid: DTXSID5045623
formula: C14H12F1N1O3
inchikey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
norman_susdat_id: NS00008160
pubchem_cid: 3374
smiles: CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O
inchi:
InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)


cas: 42852-92-6
chemspiderid: 142703
dtxsid: DTXSID2068422
formula: C25H23Br1N6O6
inchikey: YSZZWYQJLRICAX-UHFFFAOYSA-N
norman_susdat_id: NS00031253
pubchem_cid: 162532
smiles: COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CC=C)Cc1ccccc1
name:
Acetamide, N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-4-methoxy-5-[(phenylmethyl)-2-propenylamino]phenyl]-

inchi:
InChI=1S/C25H23BrN6O6/c1-4-10-30(15-17-8-6-5-7-9-17)22-13-20(27-16(2)33)21(14-24(22)38-3)28-29-25-19(26)11-18(31(34)35)12-23(25)32(36)37/h4-9,11-14H,1,10,15H2,2-3H3,(H,27,33)/b29-28+


cas: 42861-47-2
chemspiderid: 21161312
dtxsid: DTXSID7068423
formula: C23H27Br1N6O9
inchikey: LOBGJBGIERWYHR-UHFFFAOYSA-N
norman_susdat_id: NS00031256
pubchem_cid: 170694
smiles: CCN(CCC(=O)OCCOC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
name:
.beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-, 2-methoxyethyl ester

inchi:
InChI=1S/C23H27BrN6O9/c1-5-28(7-6-22(32)39-9-8-37-3)19-12-17(25-14(2)31)18(13-21(19)38-4)26-27-23-16(24)10-15(29(33)34)11-20(23)30(35)36/h10-13H,5-9H2,1-4H3,(H,25,31)


name: Lopirazepam
cas: 42863-81-0
formula: C14H9Cl2N3O2
inchikey: JEJOFYTVMFVKQA-UHFFFAOYSA-N
norman_susdat_id: NS00059652
pubchem_cid: 68672
smiles: O=C1NC=2C=CC(Cl)=NC2C(=NC1O)C=3C=CC=CC3Cl
inchi:
InChI=1/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)


cas: 42863-96-7
formula: C26H47N2O5
inchikey: QPVGIQCAECSPIC-UHFFFAOYSA-N
norman_susdat_id: NS00059714
pubchem_cid: NA
smiles: [Na+].[Na+].[OH-].O=C(O)COCC[N+]1(C(=NCC1)C=CCCCCCCCCCCCCCCC)CC(=O)O
name:
Disodium 1-[2-(carboxymethoxy)ethyl]-1-(carboxymethyl)-2-(heptadecenyl)-4,5-dihydro-1H-imidazolium hydroxide

inchi:
InChI=1/C26H46N2O5.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-18-19-28(24,22-25(29)30)20-21-33-23-26(31)32;;;/h16-17H,2-15,18-23H2,1H3,(H-,29,30,31,32);;;1H2/q;2*+1;


name: Bevantolol
cas: 42864-78-8
chebiid: CHEBI:59185
dtxsid: DTXSID70860597
formula: C20H27NO4
inchikey: HXLAFSUPPDYFEO-KRWDZBQOSA-N
norman_susdat_id: NS00068610
pubchem_cid: 13591018
smiles: COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC
inchi:
InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1


name: Oxyfluorfen
cas: 42874-03-3
chebiid: CHEBI:82029
chemspiderid: 35974
dtxsid: DTXSID7024241
formula: C15H11Cl1F3N1O4
inchikey: OQMBBFQZGJFLBU-UHFFFAOYSA-N
norman_susdat_id: NS00000559
pubchem_cid: 39327
smiles: Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F
eea_notation: CAS_42874-03-3
inchi:
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3


name: 3-ethyl-2-[2-(N-phenylacetamido)vinyl]benzoxazolium p-toluenesulphonate
cas: 42880-17-1
formula: C19H19N2O2.C7H7O3S
inchikey: CFVFENXFMHXVDS-UHFFFAOYSA-M
norman_susdat_id: NS00089045
smiles: CC[n+]1c(oc2ccccc12)\C=C\N(C(=O)C)c3ccccc3.Cc4ccc(cc4)S(=O)(=O)[O-]
inchi:
InChI=1/C19H19N2O2.C7H8O3S/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


cas: 428842-38-0
dtxsid: DTXSID50897644
norman_susdat_id: NS00110846
name:
Hexane, 1,6-diisocyanato-, homopolymer, α-fluoro-ω-(hydroxyethyl)poly(difluoromethylene)- and Me Et ketone oxime- and polyethylene glycol mono-Me ether-blocked


name: 9,10-Anthracenedione, 1,5-bis[(4-butylphenyl)amino]-
cas: 42887-24-1
chemspiderid: 149237
dtxsid: DTXSID2068428
formula: C34H34N2O2
inchikey: GRXYPNCZCDBAOC-UHFFFAOYSA-N
norman_susdat_id: NS00031258
pubchem_cid: 170699
smiles: CCCCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CCCC)cc4)c2C3=O)cc1
inchi:
InChI=1S/C34H34N2O2/c1-3-5-9-23-15-19-25(20-16-23)35-29-13-7-11-27-31(29)33(37)28-12-8-14-30(32(28)34(27)38)36-26-21-17-24(18-22-26)10-6-4-2/h7-8,11-22,35-36H,3-6,9-10H2,1-2H3


name: 9,10-Anthracenedione, 1-[(4-dodecylphenyl)amino]-
cas: 42887-26-3
chemspiderid: 142705
dtxsid: DTXSID7068429
formula: C32H37N1O2
inchikey: CXBWUYBJZCGEOL-UHFFFAOYSA-N
norman_susdat_id: NS00031259
pubchem_cid: 162534
smiles: CCCCCCCCCCCCc1ccc(Nc2cccc3c2C(=O)c2c(cccc2)C3=O)cc1
inchi:
InChI=1S/C32H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-24-20-22-25(23-21-24)33-29-19-14-18-28-30(29)32(35)27-17-13-12-16-26(27)31(28)34/h12-14,16-23,33H,2-11,15H2,1H3


name: 5-oxo-L-proline, compound with L-ornithine (1:1)
cas: 4289-92-3
formula: C5H12N2O2.C5H7NO3
inchikey: TYQDOIOMUGXJOC-WOYAITHZSA-N
norman_susdat_id: NS00082889
smiles: NCCC[C@H](N)C(=O)O.OC(=O)[C@@H]1CCC(=O)N1
inchi:
InChI=1/C5H12N2O2.C5H7NO3/c6-3-1-2-4(7)5(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,6-7H2,(H,8,9);3H,1-2H2,(H,6,7)(H,8,9)


name: 14-Deoxy-11,12-didehydro andrographolide
cas: 42895-58-9
chebiid: CHEBI:69808
chemspiderid: 4647111
formula: C20H28O4
inchikey: XMJAJFVLHDIEHF-CRBRZBHVSA-N
norman_susdat_id: NS00018014
pubchem_cid: 5708351
smiles: CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O
inchi:
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1


name: 2,4,6,8-tetramethyl-2,4,6,8-tetrakis(3,3,3-trifluoropropyl)cyclotetrasiloxane
cas: 429-67-4
dtxsid: DTXSID7059985
formula: C16H28F12O4Si4
inchikey: XOVNCWWRDSAYNE-UHFFFAOYSA-N
norman_susdat_id: NS00043399
pubchem_cid: 67934
smiles: FC(F)(F)CC[Si]1(O[Si](O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)(C)CCC(F)(F)F)C
inchi:
InChI=1/C16H28F12O4Si4/c1-33(9-5-13(17,18)19)29-34(2,10-6-14(20,21)22)31-36(4,12-8-16(26,27)28)32-35(3,30-33)11-7-15(23,24)25/h5-12H2,1-4H3


name: Tribenzylfluorostannane
cas: 429-77-6
dtxsid: DTXSID30195554
formula: C21H21FSn
inchikey: ZINYRHGURQDAOJ-UHFFFAOYSA-M
norman_susdat_id: NS00043880
pubchem_cid: NA
smiles: F[Sn](CC=1C=CC=CC1)(CC=2C=CC=CC2)CC=3C=CC=CC3
inchi:
InChI=1/3C7H7.FH.Sn/c3*1-7-5-3-2-4-6-7;;/h3*2-6H,1H2;1H;/q;;;;+1/p-1/rC21H21FSn/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2


name: Bis[2,2-bis[(2-allyloxy)methyl]butyl] (4-methyl-1,3-phenylene)dicarbamate
cas: 42903-59-3
dtxsid: DTXSID30962788
formula: C33H50N2O8
inchikey: UCLJSASYJKYCRD-UHFFFAOYSA-N
norman_susdat_id: NS00058744
pubchem_cid: 170700
smiles: O=C(OCC(COCC=C)(COCC=C)CC)NC1=CC=C(C(=C1)NC(=O)OCC(COCC=C)(COCC=C)CC)C
inchi:
InChI=1/C33H50N2O8/c1-8-16-38-21-32(12-5,22-39-17-9-2)25-42-30(36)34-28-15-14-27(7)29(20-28)35-31(37)43-26-33(13-6,23-40-18-10-3)24-41-19-11-4/h8-11,14-15,20H,1-4,12-13,16-19,21-26H2,5-7H3,(H,34,36)(H,35,37)


name: Benzaldehyde, 4-[bis(4-methylphenyl)amino]-
cas: 42906-19-4
chemspiderid: 149239
dtxsid: DTXSID6068432
formula: C21H19N1O1
inchikey: XCGLXUJEPIVZJM-UHFFFAOYSA-N
norman_susdat_id: NS00031261
pubchem_cid: 170701
smiles: Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc(C=O)cc1
inchi:
InChI=1S/C21H19NO/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)21-13-7-18(15-23)8-14-21/h3-15H,1-2H3


name: 2-ethylhexyl 3,5-diamino-4-methylbenzoate
cas: 42908-15-6
dtxsid: DTXSID10885880
formula: C16H26N2O2
inchikey: IUSWWMQKWNMRSQ-UHFFFAOYSA-N
norman_susdat_id: NS00057766
pubchem_cid: 170702
smiles: O=C(OCC(CC)CCCC)C1=CC(N)=C(C(N)=C1)C
inchi:
InChI=1/C16H26N2O2/c1-4-6-7-12(5-2)10-20-16(19)13-8-14(17)11(3)15(18)9-13/h8-9,12H,4-7,10,17-18H2,1-3H3


name: Cladribine
cas: 4291-63-8
chebiid: CHEBI:567361
chemspiderid: 19105
dtxsid: DTXSID8022828
formula: C10H12Cl1N5O3
inchikey: PTOAARAWEBMLNO-KVQBGUIXSA-N
norman_susdat_id: NS00005088
pubchem_cid: 20279
smiles: Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
inchi:
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1


name: Trineopentylaluminium
cas: 42916-36-9
formula: C15H33Al
inchikey: MYWRONRUDLXRGX-UHFFFAOYSA-N
norman_susdat_id: NS00088816
smiles: CC(C)(C)C[Al](CC(C)(C)C)CC(C)(C)C
inchi:
InChI=1/3C5H11.Al/c3*1-5(2,3)4;/h3*1H2,2-4H3;/rC15H33Al/c1-13(2,3)10-16(11-14(4,5)6)12-15(7,8)9/h10-12H2,1-9H3


name: Trichlorozincate(1-) of 5-[[4-(dimethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium
cas: 42917-79-3
formula: -
inchikey: DITYSXJJTFAZKO-UHFFFAOYSA-K
norman_susdat_id: NS00092729
smiles: Cn2cn[n+](C)c2/N=N/c1ccc(cc1)N(C)C.Cl[Zn-](Cl)Cl
inchi:
InChI=1/C12H17N6.3ClH.Zn/c1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4;;;;/h5-9H,1-4H3;3*1H;/q+1;;;;+2/p-3/rC12H17N6.Cl3Zn/c1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4;1-4(2)3/h5-9H,1-4H3;/q+1;-1


name: N-Laurylamidopropyl-N,N-dimethylbetaine
cas: 4292-10-8
chemspiderid: 19106
dtxsid: DTXSID4041282
formula: C19H39N2O3
inchikey: MRUAUOIMASANKQ-UHFFFAOYSA-N
norman_susdat_id: NS00010635
pubchem_cid: 20280
smiles: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
inchi:
InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)


name: Sucrose octanoate
cas: 42922-74-7
dtxsid: DTXSID0035952
formula: C20H36O12
inchikey: NQNJAPFIRPKTAS-OASARBKBSA-N
norman_susdat_id: NS00057767
pubchem_cid: 20832784
smiles: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)CCCCCCC
inchi:
InChI=1/C20H36O12/c1-2-3-4-5-6-7-13(24)30-18-15(26)12(9-22)31-20(18,10-23)32-19-17(28)16(27)14(25)11(8-21)29-19/h11-12,14-19,21-23,25-28H,2-10H2,1H3


name: Dodecyl (9Z,12Z)-octadeca-9,12-dienoate
cas: 42935-00-2
chebiid: CHEBI:165652
formula: C30H56O2
inchikey: YEVRRNZSZWIYCX-BIXSNLIQSA-N
norman_susdat_id: NS00057715
pubchem_cid: 6451935
smiles: O=C(OCCCCCCCCCCCC)CCCCCCCC=CCC=CCCCCC
inchi:
InChI=1/C30H56O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17H,3-10,12,14-15,18-29H2,1-2H3


name: LIS
cas: 42935-32-0
chebiid: CHEBI:159294
chemspiderid: 16572448
formula: C15H29N3O5
inchikey: HRTRLSRYZZKPCO-BJDJZHNGSA-N
norman_susdat_id: NS00002267
pubchem_cid: NA
smiles: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(O)=O
inchi:
InChI=1S/C15H29N3O5/c1-5-9(4)12(14(21)17-11(7-19)15(22)23)18-13(20)10(16)6-8(2)3/h8-12,19H,5-7,16H2,1-4H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10-,11-,12-/m0/s1


name: 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)azo]-2-oxo-
cas: 42939-86-6
chemspiderid: 7852041
dtxsid: DTXSID6068436
formula: C14H11N5O4
inchikey: NSFAEYWEEUWUQO-UHFFFAOYSA-N
norman_susdat_id: NS00031268
pubchem_cid: NA
smiles: Cc1c(N/N=C2/C(=O)NC(=O)C(=C2C)C#N)ccc(c1)[N+](=O)[O-]
inchi:
InChI=1S/C14H11N5O4/c1-7-5-9(19(22)23)3-4-11(7)17-18-12-8(2)10(6-15)13(20)16-14(12)21/h3-5,17H,1-2H3,(H,16,20,21)/b18-12+


name: 6-benzylaminopurine
cas: 4294-16-0
formula: C17H19N5O4
inchikey: MRPKNNSABYPGBF-LSCFUAHRSA-N
norman_susdat_id: NS00048549
pubchem_cid: 92208
smiles: OCC1OC(N2C=NC=3C(=NC=NC32)NCC=4C=CC=CC4)C(O)C1O
inchi:
InChI=1/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)


name: N,N'-(Iminodiethane-2,1-diyl)bishexadecan-1-amide
cas: 42940-00-1
chemspiderid: 4954385
dtxsid: DTXSID50195571
formula: C36H73N3O2
inchikey: XRZBZKOCTDSGGS-UHFFFAOYSA-N
norman_susdat_id: NS00031269
pubchem_cid: 6451938
smiles: CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C36H73N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33-31-37-32-34-39-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-34H2,1-2H3,(H,38,40)(H,39,41)


cas: 42942-19-8
dtxsid: DTXSID10897302
formula: C30H3D27F21O6Pr
inchikey: AXAOXUFTLNFOHV-JHQPOVGHSA-K
norman_susdat_id: NS00109461
name:
Praseodymium, tris[6,6,7,7,8,8,8-heptafluoro-2,2-di(methyl-d3)-3,5-octanedion-1,1,1-d3-ato-O,O']- (9CI)

inchi:
InChI=1S/3C10H11F7O2.Pr/c3*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h3*4,19H,1-3H3;/q;;;+3/p-3/b3*6-4-;/i3*1D3,2D3,3D3;

smiles:
[Pr+3].[2H]C([2H])([2H])C(C(=O)C=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C(C(=O)C=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C(C(=O)C=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H]


name: 2-chloro-9-[3-(dimethylamino)propyl]thioxanthen-9-ol
cas: 4295-65-2
dtxsid: DTXSID00863359
formula: C18H20ClNOS
inchikey: YJINNJOMTOJZBH-UHFFFAOYSA-N
norman_susdat_id: NS00048550
pubchem_cid: 107255
smiles: ClC1=CC=C2SC=3C=CC=CC3C(O)(C2=C1)CCCN(C)C
inchi:
InChI=1/C18H20ClNOS/c1-20(2)11-5-10-18(21)14-6-3-4-7-16(14)22-17-9-8-13(19)12-15(17)18/h3-4,6-9,12,21H,5,10-11H2,1-2H3


cas: 42950-36-7
dtxsid: DTXSID50195576
formula: C36H29Cl2N8O9S3
inchikey: ZYRLHXUVYPJAID-UHFFFAOYSA-L
norman_susdat_id: NS00058821
pubchem_cid: NA
name:
Dihydrogen 3-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulphonatophenyl]amino]-7-[ethyl[(3-sulphonatophenyl)methyl]amino]-5-(4-sulphonatophenyl)phenazinium

inchi:
InChI=1/C36H28Cl2N8O9S3/c1-2-45(20-21-4-3-5-27(16-21)57(50,51)52)25-10-15-29-32(19-25)46(24-8-11-26(12-9-24)56(47,48)49)31-17-22(6-13-28(31)41-29)39-30-14-7-23(18-33(30)58(53,54)55)40-36-43-34(37)42-35(38)44-36/h3-19H,2,20H2,1H3,(H4,40,41,42,43,44,47,48,49,50,51,52,53,54,55)/p-2

smiles:
O=S(=O)([O-])C=1C=CC(=CC1)[N+]=2C=3C=C(C=CC3N=C4C=CC(=CC42)N(CC5=CC=CC(=C5)S(=O)(=O)[O-])CC)NC6=CC=C(C=C6S(=O)(=O)[O-])NC=7N=C(Cl)N=C(Cl)N7


name: 1H-Indole, 2-methyl-1-octyl-
cas: 42951-39-3
chemspiderid: 149243
dtxsid: DTXSID6068438
formula: C17H25N1
inchikey: MOVCYDNEZZZSLV-UHFFFAOYSA-N
norman_susdat_id: NS00031270
pubchem_cid: 170708
smiles: CCCCCCCCn1c(C)cc2c1cccc2
inchi:
InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3


name: 1-ethyl-2-methylnaphtho[1,2-d]thiazolium toluene-p-sulphonate
cas: 42952-29-4
dtxsid: DTXSID30885882
formula: C14H14NS
inchikey: KTTNCJKZKIRUTI-UHFFFAOYSA-M
norman_susdat_id: NS00058822
pubchem_cid: 170709
smiles: O=S(=O)([O-])C1=CC=C(C=C1)C.S1C2=CC=C3C=CC=CC3=C2[N+](=C1C)CC
inchi:
InChI=1/C14H14NS.C7H8O3S/c1-3-15-10(2)16-13-9-8-11-6-4-5-7-12(11)14(13)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


name: N-[[5-(dimethylamino)-1-naphthyl]sulphonyl]-L-leucine, compound with cyclohexylamine (1:1)
cas: 42954-58-5
dtxsid: DTXSID30195579
formula: C18H24N2O4S
inchikey: KMKWMTLYBLHMGU-RSAXXLAASA-N
norman_susdat_id: NS00057821
pubchem_cid: 586592
smiles: O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)CC(C)C.NC1CCCCC1
inchi:
InChI=1/C18H24N2O4S.C6H13N/c1-12(2)11-15(18(21)22)19-25(23,24)17-10-6-7-13-14(17)8-5-9-16(13)20(3)4;7-6-4-2-1-3-5-6/h5-10,12,15,19H,11H2,1-4H3,(H,21,22);6H,1-5,7H2


name: Profenamine hydrochloride
cas: 42957-54-0
chebiid: CHEBI:31568
formula: C19H24N2S.xClH
inchikey: VXPCQISYVPFYRK-UHFFFAOYSA-N
norman_susdat_id: NS00089066
smiles: Cl.CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13
inchi:
InChI=1/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H


name: 2'-cyclohexylamino-6'-diethylaminospiro[isobenzofuran-(3H),9'[9H]xanthene]-3-one
cas: 42961-68-2
formula: C30H32N2O3
inchikey: SJULYDGVHRSHBP-UHFFFAOYSA-N
norman_susdat_id: NS00057759
pubchem_cid: 76871816
smiles: O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)NC5CCCCC5)N(CC)CC)C=6C=CC=CC16
inchi:
InChI=1/C30H32N2O3/c1-3-32(4-2)22-15-16-25-28(19-22)34-27-17-14-21(31-20-10-6-5-7-11-20)18-26(27)30(25)24-13-9-8-12-23(24)29(33)35-30/h8-9,12-20,31H,3-7,10-11H2,1-2H3


name: N-benzyl-N'-[3-(trimethoxysilyl)propyl]ethylenediamine monohydrochloride
cas: 42965-91-3
dtxsid: DTXSID1068439
formula: C15H28N2O3Si
inchikey: HOSQZKZVJBFALN-UHFFFAOYSA-N
norman_susdat_id: NS00057760
pubchem_cid: 162066
smiles: Cl.O(C)[Si](OC)(OC)CCCNCCNCC=1C=CC=CC1
inchi:
InChI=1/C15H28N2O3Si.ClH/c1-18-21(19-2,20-3)13-7-10-16-11-12-17-14-15-8-5-4-6-9-15;/h4-6,8-9,16-17H,7,10-14H2,1-3H3;1H


name: Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate
cas: 429659-01-8
chemspiderid: 9254379
formula: C18H20N4O5
inchikey: FYSFQBXGCDIVMA-UHFFFAOYSA-N
norman_susdat_id: NS00009419
pubchem_cid: 11079230
smiles: CCOC(=O)CCN(C(=O)c1ccc(NC)c(c1)[N+]([O-])=O)c1ccccn1
inchi:
InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3


name: Propanenitrile, 3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]-3-methylphenyl]imino]bis-
cas: 4297-28-3
chemspiderid: 9457
dtxsid: DTXSID9063401
formula: C19H17Cl1N6O2
inchikey: PEXQZCKTQRCCHD-UHFFFAOYSA-N
norman_susdat_id: NS00020200
pubchem_cid: 77975
smiles: Cc1c(ccc(c1)N(CCC#N)CCC#N)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C19H17ClN6O2/c1-14-12-15(25(10-2-8-21)11-3-9-22)4-6-18(14)23-24-19-7-5-16(26(27)28)13-17(19)20/h4-7,12-13H,2-3,10-11H2,1H3/b24-23+


name: Vinpocetine
cas: 42971-09-5
chebiid: CHEBI:32297
chemspiderid: 392007
dtxsid: DTXSID5023740
formula: C22H26N2O2
inchikey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
norman_susdat_id: NS00006850
pubchem_cid: 443955
smiles: CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
inchi:
InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1


cas: 42972-25-8
formula: C43H34N10O16S4
inchikey: LCVMEOAZQPQYKC-UHFFFAOYSA-J
norman_susdat_id: NS00057381
pubchem_cid: 135570679
name:
Tetrasodium 7,7'-[[6-(phenylamino)-1,3,5-triazine-2,4-diyl]diimino]bis[4-hydroxy-3-[(4-methoxy-2-sulphonatophenyl)azo]naphthalene-1-sulphonate]

inchi:
InChI=1/C43H34N10O16S4.4Na/c1-68-25-10-14-31(37(18-25)72(62,63)64)50-52-33-20-35(70(56,57)58)29-16-23(8-12-27(29)39(33)54)45-42-47-41(44-22-6-4-3-5-7-22)48-43(49-42)46-24-9-13-28-30(17-24)36(71(59,60)61)21-34(40(28)55)53-51-32-15-11-26(69-2)19-38(32)73(65,66)67;;;;/h3-21,54-55H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1N=NC=2C=C(C3=CC(=CC=C3C2O)NC4=NC(=NC(=N4)NC5=CC=C6C(O)=C(N=NC7=CC=C(OC)C=C7S(=O)(=O)[O-])C=C(C6=C5)S(=O)(=O)[O-])NC=8C=CC=CC8)S(=O)(=O)[O-]


name: Sodium 4-(phenylazo)benzenesulphonate
cas: 42975-18-8
formula: C12H10N2O3S.Na
inchikey: IGAOPIACQUBHLS-UHFFFAOYSA-M
norman_susdat_id: NS00089039
smiles: [Na+].[O-]S(=O)(=O)c2ccc(N=Nc1ccccc1)cc2
inchi:
InChI=1/C12H10N2O3S.Na/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10;/h1-9H,(H,15,16,17);/q;+1/p-1


name: Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) disulphide
cas: 42977-21-9
chemspiderid: 2284348
dtxsid: DTXSID70195598
formula: C20H8F34S2
inchikey: PFSDZNASIFXROJ-UHFFFAOYSA-N
norman_susdat_id: NS00019086
pubchem_cid: 3016400
inchi:
InChI=1S/C20H8F34S2/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-56-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Tripropylene glycol diacrylate
cas: 42978-66-5
dtxsid: DTXSID7028015
formula: C15H24O6
inchikey: LJRSZGKUUZPHEB-UHFFFAOYSA-N
norman_susdat_id: NS00066793
pubchem_cid: 4128060
smiles: O=C(OCC(OCC(OCC(OC(=O)C=C)C)C)C)C=C
inchi:
InChI=1/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3


name: Benzenesulfonic acid, 5-[[4-(methylamino)phenyl]azo]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]-
cas: 42986-15-2
chemspiderid: 4945793
dtxsid: DTXSID0068440
formula: C21H18N4O8S2
inchikey: TVQLAFZNHARCJW-UHFFFAOYSA-N
norman_susdat_id: NS00031276
pubchem_cid: 170715
smiles: CNc1ccc(cc1)N=Nc1cc(c(/C=C/c2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cc1)S(=O)(=O)O
inchi:
InChI=1S/C21H18N4O8S2/c1-22-16-7-9-17(10-8-16)23-24-18-6-4-14(20(12-18)34(28,29)30)2-3-15-5-11-19(25(26)27)13-21(15)35(31,32)33/h2-13,22H,1H3,(H,28,29,30)(H,31,32,33)/b3-2+,24-23+


cas: 42986-19-6
dtxsid: DTXSID80962834
formula: C18H17N3O13S4
inchikey: PLCDVZQLPMRBFS-UHFFFAOYSA-N
norman_susdat_id: NS00058823
pubchem_cid: 163474
smiles: O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)O)C(=C1)S(=O)(=O)O
name:
6-amino-4-hydroxy-5-[[2-sulpho-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonic acid

inchi:
InChI=1/C18H17N3O13S4/c19-13-3-1-10-7-12(36(25,26)27)8-15(22)17(10)18(13)21-20-14-4-2-11(9-16(14)37(28,29)30)35(23,24)6-5-34-38(31,32)33/h1-4,7-9,22H,5-6,19H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)


name: Benzenesulfonic acid, 2-amino-5-[[2-(sulfooxy)ethyl]sulfonyl]-
cas: 42986-22-1
chemspiderid: 9090644
dtxsid: DTXSID3074363
formula: C8H11N1O9S3
inchikey: UQEAQYXIDTYYNI-UHFFFAOYSA-N
norman_susdat_id: NS00031277
pubchem_cid: 10915390
smiles: Nc1c(cc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C8H11NO9S3/c9-7-2-1-6(5-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17)


name: 9,10-Anthracenedione, 1-amino-2-(4-chlorophenoxy)-4-hydroxy-
cas: 42987-34-8
chemspiderid: 149250
dtxsid: DTXSID5068441
formula: C20H12Cl1N1O4
inchikey: NLVZWCVHFAZLLL-UHFFFAOYSA-N
norman_susdat_id: NS00031278
pubchem_cid: 170716
smiles: Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(Cl)cc1
inchi:
InChI=1S/C20H12ClNO4/c21-10-5-7-11(8-6-10)26-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2


name: Na-benzoyl-L-argininamide hydrochloride
cas: 4299-03-0
formula: C13H19N5O2
inchikey: UMKJQJGLFKDADN-UHFFFAOYSA-N
norman_susdat_id: NS00047218
pubchem_cid: 434161
smiles: O=C(N)C(NC(=O)C=1C=CC=CC1)CCCNC(=N)N
inchi:
InChI=1/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17)


name: N-(3,4-dimethylisoxazol-5-yl)sulphanilamide, compound with 2,2'-iminodiethanol (1:1)
cas: 4299-60-9
chebiid: CHEBI:88263
formula: C11H13N3O3S.C4H11NO2
inchikey: FEPTXVIRMZIGFY-UHFFFAOYSA-N
norman_susdat_id: NS00083192
smiles: Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO
inchi:
InChI=1/C11H13N3O3S.C4H11NO2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h3-6,14H,12H2,1-2H3;5-7H,1-4H2


name: Methyl 1-hydroxy-4-(1-hydroxy-3-oxo-1H,3H-naphtho[1,8-cd]pyran-1-yl)-2-naphthoate
cas: 43000-19-7
dtxsid: DTXSID50885884
formula: C24H16O6
inchikey: QJYUGFCUWYOCDJ-UHFFFAOYSA-N
norman_susdat_id: NS00057784
pubchem_cid: 170718
smiles: O=C(OC)C=1C=C(C=2C=CC=CC2C1O)C3(O)OC(=O)C=4C=CC=C5C=CC=C3C54
inchi:
InChI=1/C24H16O6/c1-29-22(26)17-12-19(14-8-2-3-9-15(14)21(17)25)24(28)18-11-5-7-13-6-4-10-16(20(13)18)23(27)30-24/h2-12,25,28H,1H3


name: Fluenethyl
cas: 4301-50-2
chemspiderid: NA
dtxsid: DTXSID9058103
formula: C25H34N2O7S1
inchikey: RBTHFRUQCMEBLX-UHFFFAOYSA-N
norman_susdat_id: NS00003648
pubchem_cid: NA
smiles: COc1ccc(cc1OC)C(CCCNCCc1ccc(OS(O)(=O)=O)c(OC)c1)(C#N)C(C)C
inchi:
InChI=1S/C25H34N2O7S/c1-18(2)25(17-26,20-8-10-21(31-3)24(16-20)33-5)12-6-13-27-14-11-19-7-9-22(23(15-19)32-4)34-35(28,29)30/h7-10,15-16,18,27H,6,11-14H2,1-5H3,(H,28,29,30)


name: (2-methylallyl)triphenylphosphonium chloride
cas: 4303-59-7
dtxsid: DTXSID10962862
formula: C22H22P
inchikey: JDFGGWZVSCEWOJ-UHFFFAOYSA-M
norman_susdat_id: NS00047892
pubchem_cid: 10970230
smiles: [Cl-].C=C(C)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C22H22P.ClH/c1-19(2)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,1,18H2,2H3;1H/q+1;/p-1


name: Elaidoylamide
cas: 4303-70-2
chebiid: CHEBI:165592
dtxsid: DTXSID60859314
formula: C18H35NO
inchikey: FATBGEAMYMYZAF-MDZDMXLPSA-N
norman_susdat_id: NS00071116
pubchem_cid: 5353370
smiles: CCCCCCCC/C=C/CCCCCCCC(N)=O
inchi:
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+


cas: 43035-18-3
dtxsid: DTXSID40890861
formula: C32H26N4O7S
inchikey: GKPNTENSJLYPAC-UHFFFAOYSA-L
norman_susdat_id: NS00057785
pubchem_cid: 135854056
name:
Calcium bis[4-[[3-[[2-hydroxy-3-[[(4-methoxyphenyl)amino]carbonyl]-1-naphthyl]azo]-4-methylbenzoyl]amino]benzenesulphonate]

inchi:
InChI=1/2C32H26N4O7S.Ca/c2*1-19-7-8-21(31(38)33-23-11-15-25(16-12-23)44(40,41)42)18-28(19)35-36-29-26-6-4-3-5-20(26)17-27(30(29)37)32(39)34-22-9-13-24(43-2)14-10-22;/h2*3-18,37H,1-2H3,(H,33,38)(H,34,39)(H,40,41,42);/q;;+2/p-2

smiles:
[Ca+2].O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC=C(C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)=C2)C.O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC=C(C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)=C2)C


name: 4-(3-Amino-4-methylbenzamido)benzene-1-sulfonic acid
cas: 43035-26-3
chemspiderid: 150870
dtxsid: DTXSID00276622
formula: C14H14N2O4S1
inchikey: JIPDTRLJBRHTRV-UHFFFAOYSA-N
norman_susdat_id: NS00040858
pubchem_cid: 172726
smiles: Cc1ccc(cc1N)C(=O)Nc1ccc(cc1)S(O)(=O)=O
inchi:
InChI=1S/C14H14N2O4S/c1-9-2-3-10(8-13(9)15)14(17)16-11-4-6-12(7-5-11)21(18,19)20/h2-8H,15H2,1H3,(H,16,17)(H,18,19,20)


name: Sodium p-[3-(p-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulphinate
cas: 43037-46-3
dtxsid: DTXSID60195648
formula: C15H13ClN2O2S
inchikey: ZFCKILMXBFBMCM-UHFFFAOYSA-M
norman_susdat_id: NS00057786
pubchem_cid: 3016404
smiles: [Na+].O=S([O-])C1=CC=C(C=C1)N2N=C(C=3C=CC(Cl)=CC3)CC2
inchi:
InChI=1/C15H13ClN2O2S.Na/c16-12-3-1-11(2-4-12)15-9-10-18(17-15)13-5-7-14(8-6-13)21(19)20;/h1-8H,9-10H2,(H,19,20);/q;+1/p-1


name: Thenium closilate
cas: 4304-40-9
dtxsid: DTXSID10195653
formula: C15H20NOS
inchikey: WZDNYEOVHXYLBX-UHFFFAOYSA-M
norman_susdat_id: NS00047905
pubchem_cid: 20293
smiles: O=S([O-])OC1=CC=C(Cl)C=C1.O(C=1C=CC=CC1)CC[N+](C)(C)CC=2SC=CC2
inchi:
InChI=1/C15H20NOS.C6H5ClO3S/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;7-5-1-3-6(4-2-5)10-11(8)9/h3-9,12H,10-11,13H2,1-2H3;1-4H,(H,8,9)/q+1;/p-1


name: 2,3-Dihydroxypropyl 9,11,15-trihydroxyprosta-5,13-dien-1-oate
cas: 43042-79-1
chebiid: CHEBI:90233
chemspiderid: 21466934
dtxsid: DTXSID20693998
formula: C23H40O7
inchikey: NWKPOVHSHWJQNI-OMVDPNNKSA-N
norman_susdat_id: NS00016763
pubchem_cid: 24778485
smiles: CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)OCC(CO)O)O)O)O
inchi:
InChI=1S/C23H40O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-22,24-28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-,22+/m0/s1


name: Ethanol, 2-[[2-chloro-4-[(4-nitrophenyl)azo]phenyl]amino]-
cas: 43047-20-7
chemspiderid: 142708
dtxsid: DTXSID5068447
formula: C14H13Cl1N4O3
inchikey: YTUZNWQICJBTHL-UHFFFAOYSA-N
norman_susdat_id: NS00021152
pubchem_cid: 162537
smiles: OCCNc1c(Cl)cc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C14H13ClN4O3/c15-13-9-11(3-6-14(13)16-7-8-20)18-17-10-1-4-12(5-2-10)19(21)22/h1-6,9,16,20H,7-8H2/b18-17+


name: (octahydro-4,7-methano-1H-indenediyl)bis(methylene) bismethacrylate
cas: 43048-08-4
dtxsid: DTXSID20894827
formula: C20H28O4
inchikey: XQRRTDNMGYNGRY-UHFFFAOYSA-N
norman_susdat_id: NS00057875
pubchem_cid: 57349966
smiles: O=C(OCC1(COC(=O)C(=C)C)CCC2C3CCC(C3)C21)C(=C)C
inchi:
InChI=1/C20H28O4/c1-12(2)18(21)23-10-20(11-24-19(22)13(3)4)8-7-16-14-5-6-15(9-14)17(16)20/h14-17H,1,3,5-11H2,2,4H3


name: Benzamide, N-[3-[bis[2-(acetyloxy)ethyl]amino]phenyl]-
cas: 43051-43-0
chemspiderid: 149260
dtxsid: DTXSID0068448
formula: C21H24N2O5
inchikey: HOGOIYHXIXLXGA-UHFFFAOYSA-N
norman_susdat_id: NS00031290
pubchem_cid: 170726
smiles: CC(=O)OCCN(CCOC(=O)C)c1cccc(NC(=O)c2ccccc2)c1
inchi:
InChI=1S/C21H24N2O5/c1-16(24)27-13-11-23(12-14-28-17(2)25)20-10-6-9-19(15-20)22-21(26)18-7-4-3-5-8-18/h3-10,15H,11-14H2,1-2H3,(H,22,26)


name: Benzamide, N-[3-[bis(2-hydroxyethyl)amino]phenyl]-
cas: 43051-46-3
chemspiderid: 149261
dtxsid: DTXSID5068449
formula: C17H20N2O3
inchikey: OYTLLQHYKCEMGB-UHFFFAOYSA-N
norman_susdat_id: NS00031291
pubchem_cid: 170727
smiles: OCCN(CCO)c1cccc(NC(=O)c2ccccc2)c1
inchi:
InChI=1S/C17H20N2O3/c20-11-9-19(10-12-21)16-8-4-7-15(13-16)18-17(22)14-5-2-1-3-6-14/h1-8,13,20-21H,9-12H2,(H,18,22)


name: N-(N-glycyl-L-leucyl)-L-tyrosine
cas: 4306-24-5
chebiid: CHEBI:163824
dtxsid: DTXSID80962874
formula: C17H25N3O5
inchikey: AFWYPMDMDYCKMD-KBPBESRZSA-N
norman_susdat_id: NS00047893
pubchem_cid: NA
smiles: O=C(O)C(NC(=O)C(NC(=O)CN)CC(C)C)CC1=CC=C(O)C=C1
inchi:
InChI=1/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)


name: Phenol, 2,6-bis(1,1-dimethylethyl)-4-nonyl-
cas: 4306-88-1
chemspiderid: 70387
dtxsid: DTXSID4063404
formula: C11H7Cl1F3N5O3
inchikey: VQQLTEBUMLSLFJ-UHFFFAOYSA-N
norman_susdat_id: NS00019523
pubchem_cid: 78004
smiles: [O-][N+](=O)c1nn(CC(=O)Nc2cc(ccc2Cl)C(F)(F)F)cn1
inchi:
InChI=1S/C11H7ClF3N5O3/c12-7-2-1-6(11(13,14)15)3-8(7)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)


name: Benzothiazolium, 2-[2-(acetylphenylamino)ethenyl]-3-ethyl-
cas: 43061-75-2
chemspiderid: 149263
dtxsid: DTXSID4068450
formula: C19H19N2O1S1
inchikey: BGIJLSGWNSIFDW-UHFFFAOYSA-N
norman_susdat_id: NS00031293
pubchem_cid: 830254
smiles: CC[n+]1c(sc2c1cccc2)C=CN(C(=O)C)c1ccccc1
inchi:
InChI=1S/C19H19N2OS/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/q+1


name: 4'-tert-Butyl-4-(4-(hydroxybenzhydryl)piperidino)butyrophenone
cas: 43076-30-8
chemspiderid: 36024
dtxsid: DTXSID90195676
formula: C32H39N1O2
inchikey: YCADFOXVGUGHRV-UHFFFAOYSA-N
norman_susdat_id: NS00031295
pubchem_cid: 39380
smiles: CC(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3


name: 1-[3-(p-tert-butylbenzoyl)propyl]-4-(hydroxybenzhydryl)piperidinium chloride
cas: 43076-44-4
formula: C32H39NO2.ClH
inchikey: PGNHEXAUQBOUHL-UHFFFAOYSA-N
norman_susdat_id: NS00088873
smiles: [Cl-].CC(C)(C)c1ccc(cc1)C(=O)CCC[NH+]2CCC(CC2)C(c3ccccc3)c4ccccc4O
inchi:
InChI=1/C32H39NO2.ClH/c1-32(2,3)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-26(20-23-33)31(25-10-5-4-6-11-25)28-12-7-8-13-30(28)35;/h4-8,10-13,15-18,26,31,35H,9,14,19-23H2,1-3H3;1H


name: 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one 3-acetate
cas: 43085-97-8
chemspiderid: 4954398
dtxsid: DTXSID40195681
formula: C20H22O3
inchikey: DBXQAPGFWYIOGN-KPFFTGBYSA-N
norman_susdat_id: NS00031299
pubchem_cid: 6451952
smiles: CC(=O)Oc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](CCC3=O)C1=CC2
inchi:
InChI=1S/C20H22O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4-6,11,16,18H,3,7-10H2,1-2H3/t16-,18+,20+/m1/s1


name: Novobiocin calcium
cas: 4309-70-0
formula: C31H36N2O11.1/2Ca
inchikey: UWKHEPUNJKLDSJ-RNROJPEYSA-N
norman_susdat_id: NS00082923
inchi:
InChI=1/C31H36N2O11.Ca/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+2

smiles:
[Ca+2].CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C


name: Benzamide, N-[4-[(3-chlorophenyl)amino]-9,10-dihydro-9,10-dioxo-1-anthracenyl]-
cas: 43095-98-3
chemspiderid: 149266
dtxsid: DTXSID4068452
formula: C27H17Cl1N2O3
inchikey: LGVJWBLKNKRNMY-UHFFFAOYSA-N
norman_susdat_id: NS00031300
pubchem_cid: 170732
smiles: Clc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC(=O)c3ccccc3)cc2)ccc1
inchi:
InChI=1S/C27H17ClN2O3/c28-17-9-6-10-18(15-17)29-21-13-14-22(30-27(33)16-7-2-1-3-8-16)24-23(21)25(31)19-11-4-5-12-20(19)26(24)32/h1-15,29H,(H,30,33)


name: Benzamide, N-[4-[(4-butylphenyl)amino]-9,10-dihydro-9,10-dioxo-1-anthracenyl]-
cas: 43096-12-4
chemspiderid: 149267
dtxsid: DTXSID9068453
formula: C31H26N2O3
inchikey: FBGVWUGZXVWYLN-UHFFFAOYSA-N
norman_susdat_id: NS00031301
pubchem_cid: 170733
smiles: CCCCc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2c(cccc2)C3=O)cc1
inchi:
InChI=1S/C31H26N2O3/c1-2-3-9-20-14-16-22(17-15-20)32-25-18-19-26(33-31(36)21-10-5-4-6-11-21)28-27(25)29(34)23-12-7-8-13-24(23)30(28)35/h4-8,10-19,32H,2-3,9H2,1H3,(H,33,36)


name: 1H-Indene-5-carboxamide, 2,3-dihydro-2-(3-hydroxy-2(1H)-quinolinylidene)-N,N-dimethyl-1,3-dioxo-
cas: 43099-94-1
chemspiderid: 4590089
dtxsid: DTXSID4068454
formula: C21H16N2O4
inchikey: UZSOYNKEVRNZHX-UHFFFAOYSA-N
norman_susdat_id: NS00031302
pubchem_cid: 53423184
smiles: CN(C)C(=O)c1cc2c(cc1)C(=O)/C(=c1/[nH]c3c(cccc3)cc1O)/C2=O
inchi:
InChI=1S/C21H16N2O4/c1-23(2)21(27)12-7-8-13-14(9-12)20(26)17(19(13)25)18-16(24)10-11-5-3-4-6-15(11)22-18/h3-10,22,24H,1-2H3/b18-17-


name: Tridihexethyl chloride
cas: 4310-35-4
chebiid: CHEBI:9703
formula: C21H36NO.Cl
inchikey: XJGONMZLEDGBRM-UHFFFAOYSA-M
norman_susdat_id: NS00083217
smiles: [Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2
inchi:
InChI=1/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1


name: Ethyl 1-(3-oxo-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate
cas: 4310-87-6
chemspiderid: 39631
dtxsid: DTXSID70195694
formula: C23H27N1O3
inchikey: NCYHUVAPYMVPKC-UHFFFAOYSA-N
norman_susdat_id: NS00031304
pubchem_cid: 43481
smiles: CCOC(=O)C1(CCN(CCC(=O)c2ccccc2)CC1)c1ccccc1
inchi:
InChI=1S/C23H27NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3


name: Hedaquinium chloride
cas: 4310-89-8
dtxsid: DTXSID20962898
formula: C34H46N2
inchikey: KZUZUJNAVUAVOW-UHFFFAOYSA-L
norman_susdat_id: NS00047931
pubchem_cid: 20304
smiles: [Cl-].[Cl-].C=1C=CC=2C=[N+](C=CC2C1)CCCCCCCCCCCCCCCC[N+]=3C=CC=4C=CC=CC4C3
inchi:
InChI=1/C34H46N2.2ClH/c1(3-5-7-9-11-17-25-35-27-23-31-19-13-15-21-33(31)29-35)2-4-6-8-10-12-18-26-36-28-24-32-20-14-16-22-34(32)30-36;;/h13-16,19-24,27-30H,1-12,17-18,25-26H2;2*1H/q+2;;/p-2


name: 5',5''''-(1,1,1-trifluoropropane-2,2-diyl)bis(1,1':3',1''-terphenyl-2'-ol)
cas: 43100-47-6
chemspiderid: NA
formula: C39H29F3O2
inchikey: AFINGIXRSWIXIG-UHFFFAOYSA-N
norman_susdat_id: NS00001373
pubchem_cid: 57894616
smiles: CC(c1cc(c(O)c(c1)-c1ccccc1)-c1ccccc1)(c1cc(c(O)c(c1)-c1ccccc1)-c1ccccc1)C(F)(F)F
inchi:
InChI=1S/C39H29F3O2/c1-38(39(40,41)42,30-22-32(26-14-6-2-7-15-26)36(43)33(23-30)27-16-8-3-9-17-27)31-24-34(28-18-10-4-11-19-28)37(44)35(25-31)29-20-12-5-13-21-29/h2-25,43-44H,1H3


name: Ppi-2458
cas: 431077-35-9
dtxsid: DTXSID50962902
formula: C22H36N2O6
inchikey: QBDVVYNLLXGUGN-XGTBZJOHSA-N
norman_susdat_id: NS00069696
pubchem_cid: 6918653
smiles: CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2
inchi:
InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1


name: 2,2'-(naphthalene-1,4-diyl)bis[5-(ethylsulphonyl)benzoxazole]
cas: 43115-21-5
dtxsid: DTXSID4068456
formula: C28H22N2O6S2
inchikey: VKMDEOVMXQHORY-UHFFFAOYSA-N
norman_susdat_id: NS00057454
pubchem_cid: 170735
smiles: O=S(=O)(C1=CC=C2OC(=NC2=C1)C3=CC=C(C4=NC5=CC(=CC=C5O4)S(=O)(=O)CC)C=6C=CC=CC36)CC
inchi:
InChI=1/C28H22N2O6S2/c1-3-37(31,32)17-9-13-25-23(15-17)29-27(35-25)21-11-12-22(20-8-6-5-7-19(20)21)28-30-24-16-18(38(33,34)4-2)10-14-26(24)36-28/h5-16H,3-4H2,1-2H3


name: DL-alpha Tocopheryl nicotinate
cas: 43119-47-7
chebiid: CHEBI:32239
chemspiderid: 5299
dtxsid: DTXSID1046396
formula: C35H53N1O3
inchikey: MSCCTZZBYHQMQJ-AZAGJHQNSA-N
norman_susdat_id: NS00020307
pubchem_cid: 27990
smiles: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(OC(=O)c1cccnc1)c2C
inchi:
InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1


name: 1-([1,1'-biphenyl]-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
cas: 43121-37-5
dtxsid: DTXSID70962909
formula: C20H21N3O2
inchikey: UKZCPXGKCGMLBY-UHFFFAOYSA-N
norman_susdat_id: NS00058903
pubchem_cid: 6451955
smiles: O=C(C(OC=1C=CC(=CC1)C=2C=CC=CC2)N3N=CN=C3)C(C)(C)C
inchi:
InChI=1/C20H21N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3


name: 4,4'-carbonimidoylbis[N,N-diethylaniline] nitrate
cas: 43130-12-7
formula: C21H29N3.HNO3
inchikey: WNBXUYFVFDUMAU-UHFFFAOYSA-N
norman_susdat_id: NS00089086
smiles: CCN(CC)c1ccc(cc1)C(=N)c2ccc(cc2)N(CC)CC.O[N+](=O)[O-]
inchi:
InChI=1/C21H29N3.HNO3/c1-5-23(6-2)19-13-9-17(10-14-19)21(22)18-11-15-20(16-12-18)24(7-3)8-4;2-1(3)4/h9-16,22H,5-8H2,1-4H3;(H,2,3,4)


name: Diisobutoxy[(1-oxooctadecyl)oxy]aluminium
cas: 43134-64-1
formula: C26H53AlO4
inchikey: KQNHWOYDKAQGIM-UHFFFAOYSA-M
norman_susdat_id: NS00088876
smiles: CCCCCCCCCCCCCCCCCC(=O)O[Al](OCC(C)C)OCC(C)C
inchi:
InChI=1/C18H36O2.2C4H9O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-4(2)3-5;/h2-17H2,1H3,(H,19,20);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1/rC26H53AlO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)31-27(29-22-24(2)3)30-23-25(4)5/h24-25H,6-23H2,1-5H3


name: 2,2-dimethylpropane-1,3-diyl dihexahydrophthalate
cas: 43135-99-5
dtxsid: DTXSID20962914
formula: C21H32O8
inchikey: LVWXDAKREBYHNB-UHFFFAOYSA-N
norman_susdat_id: NS00057890
pubchem_cid: NA
smiles: O=C(O)C1CCCCC1C(=O)OCC(C)(C)COC(=O)C2(C(=O)O)CCCCC2
inchi:
InChI=1/C21H32O8/c1-20(2,12-28-17(24)15-9-5-4-8-14(15)16(22)23)13-29-19(27)21(18(25)26)10-6-3-7-11-21/h14-15H,3-13H2,1-2H3,(H,22,23)(H,25,26)


name: Urea, N,N'-(methylenedi-4,1-phenylene)bis[N'-octadecyl-
cas: 43136-14-7
chemspiderid: 19057156
formula: C51H88N4O2
inchikey: IHBLBMDDUQOYLA-UHFFFAOYSA-N
norman_susdat_id: NS00019898
pubchem_cid: 14299393
smiles: CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)NCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C51H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-52-50(56)54-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)55-51(57)53-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-45H2,1-2H3,(H2,52,54,56)(H2,53,55,57)


name: (Z,Z)-1,1,3,3-tetramethyl-1,3-bis[(1-oxooctadec-9-enyl)oxy]distannoxane
cas: 43136-18-1
formula: C40H78O5Sn2
inchikey: PSPGDGGOJDGOST-MNHRHIJMSA-L
norman_susdat_id: NS00057522
pubchem_cid: 20839524
smiles: O=C(O[Sn](O[Sn](OC(=O)CCCCCCCC=CCCCCCCCC)(C)C)(C)C)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/2C18H34O2.4CH3.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);4*1H3;;;/q;;;;;;;2*+1/p-2/rC40H78O5Sn2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-46(3,4)45-47(5,6)44-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-38H2,1-6H3


name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-N-hydroxyoctanimidamide
cas: 4314-38-9
dtxsid: DTXSID10895742
formula: C8H3F15N2O
inchikey: AEYHDUCQLIENJA-UHFFFAOYSA-N
norman_susdat_id: NS00109368
smiles: ONC(=N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8H3F15N2O/c9-2(10,1(24)25-26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h26H,(H2,24,25)


name: 3-(4-methoxyphenyl)-2-phenylpropionic acid
cas: 4314-68-5
formula: C16H16O3
inchikey: GIROORGDVPRQFZ-UHFFFAOYSA-N
norman_susdat_id: NS00047251
pubchem_cid: 97739
smiles: O=C(O)C(C=1C=CC=CC1)CC2=CC=C(OC)C=C2
inchi:
InChI=1/C16H16O3/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)


cas: 43151-71-9
dtxsid: DTXSID70889743
formula: C35H27N9O9S2
inchikey: BPCUDXGMRQEISH-UHFFFAOYSA-L
norman_susdat_id: NS00056964
pubchem_cid: NA
name:
Disodium 4-amino-3-[[4-[[[4-[(2-amino-4-hydroxyphenyl)azo]phenyl]amino]carbonyl]phenyl]azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonate

inchi:
InChI=1/C35H27N9O9S2.2Na/c36-26-18-25(45)14-15-27(26)42-39-24-12-10-21(11-13-24)38-35(47)19-6-8-23(9-7-19)41-43-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)37)44-40-22-4-2-1-3-5-22;;/h1-18,45-46H,36-37H2,(H,38,47)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(O)C=C2N)C=C1)C3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3


name: 5-N-Undecyl-6-Hydroxy-4,7-Dioxobenzothiazole
cas: 43152-58-5
dtxsid: DTXSID10962928
formula: C18H25NO3S
inchikey: QCWGBMWYLYKEIU-UHFFFAOYSA-N
norman_susdat_id: NS00071141
smiles: CCCCCCCCCCCC1=C(O)C(=O)c2scnc2C1=O
inchi:
InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3


name: Oleic acid isopropanolamide disodium sulfosuccinate
cas: 43154-85-4
chemspiderid: 21161331
dtxsid: DTXSID0041694
formula: C25H45N1O8S1
inchikey: XMZNGOXSJASRSI-BGNBUWATSA-L
norman_susdat_id: NS00020648
pubchem_cid: 102269067
smiles: [Na+].[Na+].CCCCCCCC/C=C/CCCCCCCC(=O)NCC(C)OC(=O)C(CC(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1S/C25H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-25(30)22(19-24(28)29)35(31,32)33/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,28,29)(H,31,32,33)/b11-10+/t21-,22+/m1/s1


name: Diethylmethyl[2-[(2-methyl-1-oxoallyl)oxy]ethyl]ammonium methyl sulphate
cas: 4316-66-9
dtxsid: DTXSID4063408
formula: C11H21NO2
inchikey: KZAUHAFARZNLFF-UHFFFAOYSA-N
norman_susdat_id: NS00045057
pubchem_cid: 20285532
smiles: O=C(OCC[NH2+]C(CC)CC)C(=C)C.O=S(=O)([O-])OC
inchi:
InChI=1/C11H21NO2.CH4O4S/c1-5-10(6-2)12-7-8-14-11(13)9(3)4;1-5-6(2,3)4/h10,12H,3,5-8H2,1-2,4H3;1H3,(H,2,3,4)


name: N,N'-(Iminodiethylene)bis(dodecanamide)
cas: 43161-97-3
chemspiderid: 4954413
dtxsid: DTXSID50195753
formula: C28H57N3O2
inchikey: BGEMFQCZIBYDGZ-UHFFFAOYSA-N
norman_susdat_id: NS00031312
pubchem_cid: 6451967
smiles: CCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCC
inchi:
InChI=1S/C28H57N3O2/c1-3-5-7-9-11-13-15-17-19-21-27(32)30-25-23-29-24-26-31-28(33)22-20-18-16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3,(H,30,32)(H,31,33)


name: N,N'-[iminobis(ethane-2,1-diyliminoethane-2,1-diyl)]bishexadecan-1-amide
cas: 43161-98-4
dtxsid: DTXSID80962935
formula: C40H83N5O2
inchikey: MAWMCFJFQROXAI-UHFFFAOYSA-N
norman_susdat_id: NS00057434
pubchem_cid: 57349979
smiles: O=C(NCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
inchi:
InChI=1/C40H83N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(46)44-37-35-42-33-31-41-32-34-43-36-38-45-40(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43H,3-38H2,1-2H3,(H,44,46)(H,45,47)


name: Magnesium didocosanoate
cas: 43168-33-8
formula: C22H44O2.1/2Mg
inchikey: OBQVOBQZMOXRAL-UHFFFAOYSA-L
norman_susdat_id: NS00088636
smiles: [Mg+2].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
inchi:
InChI=1/2C22H44O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*2-21H2,1H3,(H,23,24);/q;;+2/p-2


name: Amitriptylinoxide
cas: 4317-14-0
chebiid: CHEBI:135224
chemspiderid: 19137
dtxsid: DTXSID50195758
formula: C20H23N1O1
inchikey: ZPMKQFOGINQDAM-UHFFFAOYSA-N
norman_susdat_id: NS00001882
pubchem_cid: 20313
smiles: C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc12
inchi:
InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3


name: 3-[(2,4-dihydroxyphenyl)azo]naphthalene-1,5-disulphonic acid
cas: 4317-65-1
dtxsid: DTXSID3063411
formula: C16H12N2O8S2
inchikey: UFXDZIMDGJTGAG-UHFFFAOYSA-N
norman_susdat_id: NS00045128
pubchem_cid: 78011
smiles: O=S(=O)(O)C1=CC=CC=2C1=CC(N=NC3=CC=C(O)C=C3O)=CC2S(=O)(=O)O
inchi:
InChI=1/C16H12N2O8S2/c19-10-4-5-13(14(20)8-10)18-17-9-6-12-11(16(7-9)28(24,25)26)2-1-3-15(12)27(21,22)23/h1-8,19-20H,(H,21,22,23)(H,24,25,26)


name: Diethyl N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamate
cas: 43170-88-3
chemspiderid: 85304
dtxsid: DTXSID20195760
formula: C24H30N8O5
inchikey: MZRRIAJJDAPQRO-KRWDZBQOSA-N
norman_susdat_id: NS00009110
pubchem_cid: 94528
smiles: CCOC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)OCC
inchi:
InChI=1S/C24H30N8O5/c1-4-36-18(33)11-10-17(23(35)37-5-2)29-22(34)14-6-8-16(9-7-14)32(3)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,29,34)(H4,25,26,27,30,31)/t17-/m0/s1


name: Dibutyl hydrogen phosphate, compound with 2,2'-iminodiethanol (1:1)
cas: 4318-03-0
formula: C8H19O4P.C4H11NO2
inchikey: ZSDHMZMBIAUNKF-UHFFFAOYSA-N
norman_susdat_id: NS00081719
smiles: CCCCOP(=O)(O)OCCCC.OCCNCCO
inchi:
InChI=1/C8H19O4P.C4H11NO2/c1-3-5-7-11-13(9,10)12-8-6-4-2;6-3-1-5-2-4-7/h3-8H2,1-2H3,(H,9,10);5-7H,1-4H2


name: Deoxycorticosterone 21-glucoside
cas: 4319-56-6
chemspiderid: 21172036
formula: C27H40O8
inchikey: SMSMUZPFFJLROV-UHFFFAOYSA-N
norman_susdat_id: NS00014821
pubchem_cid: 630295
smiles: O=C1C=C4/C(C)(CC1)C5CCC3(C)C(CCC3C(=O)COC2OC(C(O)C(O)C2O)CO)C5CC4
inchi:
InChI=1S/C27H40O8/c1-26-9-7-15(29)11-14(26)3-4-16-17-5-6-19(27(17,2)10-8-18(16)26)20(30)13-34-25-24(33)23(32)22(31)21(12-28)35-25/h11,16-19,21-25,28,31-33H,3-10,12-13H2,1-2H3


name: Pyrazinetetracarboxylic acid
cas: 43193-60-8
dtxsid: DTXSID30195776
formula: C8H4N2O8
inchikey: RTHVZRHBNXZKKB-UHFFFAOYSA-N
norman_susdat_id: NS00057435
pubchem_cid: 3016420
smiles: O=C(O)C=1N=C(C(=O)O)C(=NC1C(=O)O)C(=O)O
inchi:
InChI=1/C8H4N2O8/c11-5(12)1-2(6(13)14)10-4(8(17)18)3(9-1)7(15)16/h(H,11,12)(H,13,14)(H,15,16)(H,17,18)


name: Perfluorotrihexylamine
cas: 432-08-6
chemspiderid: 71343
dtxsid: DTXSID6059990
formula: C18F39N1
inchikey: HDCGZKPLSIIZAZ-UHFFFAOYSA-N
norman_susdat_id: NS00008213
pubchem_cid: 79010
inchi:
InChI=1S/C18F39N/c19-1(20,7(31,32)13(43,44)45)4(25,26)10(37,38)16(52,53)58(17(54,55)11(39,40)5(27,28)2(21,22)8(33,34)14(46,47)48)18(56,57)12(41,42)6(29,30)3(23,24)9(35,36)15(49,50)51

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: Allylestrenol
cas: 432-60-0
chebiid: CHEBI:31189
chemspiderid: 205855
dtxsid: DTXSID9022574
formula: C21H32O1
inchikey: ATXHVCQZZJYMCF-XUDSTZEESA-N
norman_susdat_id: NS00031328
pubchem_cid: 235905
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C
inchi:
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1


name: ß,ß-caroten-4-one
cas: 432-68-8
chebiid: CHEBI:4746
formula: C40H54O
inchikey: QXNWZXMBUKUYMD-QQGJMDNJSA-N
norman_susdat_id: NS00043351
pubchem_cid: 5281236
smiles: O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C)C)C)C(C)(C)CC1)C
inchi:
InChI=1/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3


name: L-arginine L-glutamate
cas: 4320-30-3
chebiid: CHEBI:31234
formula: C6H14N4O2.C5H9NO4
inchikey: RVEWUBJVAHOGKA-WOYAITHZSA-N
norman_susdat_id: NS00081685
smiles: N[C@@H](CCCNC(=N)N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
inchi:
InChI=1/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)


name: Zopiclone
cas: 43200-80-2
chebiid: CHEBI:32315
chemspiderid: 5533
dtxsid: DTXSID4041155
formula: C17H17Cl1N6O3
inchikey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
norman_susdat_id: NS00010396
pubchem_cid: 5735
smiles: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
inchi:
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3


name: Zopiclone,Â NÂ oxide
cas: 43200-96-0
chemspiderid: 4933440
formula: C17H17Cl1N6O4
inchikey: DBSAMPORSYCNLC-UHFFFAOYSA-N
norman_susdat_id: NS00007943
pubchem_cid: 6428031
smiles: CN1CCN(CC1)C(=O)OC1c2nccnc2C(=O)N1(=O)c1ccc(Cl)cn1
inchi:
InChI=1S/C17H17ClN6O4/c1-22-6-8-23(9-7-22)17(26)28-16-14-13(19-4-5-20-14)15(25)24(16,27)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3


name: 3-(3-tert-butyl-1-methyl-1h-pyrazol-5-yl)-1-(4-chlorophenyl)urea
cas: 432042-02-9
chebiid: CHEBI:47249
dtxsid: DTXSID60332233
formula: C15H19ClN4O
inchikey: FWIJKWMXNHRSRO-UHFFFAOYSA-N
norman_susdat_id: NS00068242
pubchem_cid: 446816
smiles: Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
inchi:
InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)


name: (Naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone
cas: 432047-72-8
chemspiderid: 7975182
dtxsid: DTXSID60430920
formula: C26H24O2
inchikey: RSUMDJRTAFBISX-UHFFFAOYSA-N
norman_susdat_id: NS00017569
pubchem_cid: 9799417
smiles: CCCCCOC1=CC=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43
inchi:
InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3


cas: 43208-90-8
formula: C37H37N2O10S2
inchikey: WQYPOBUNZCXDKJ-UHFFFAOYSA-N
norman_susdat_id: NS00056979
pubchem_cid: NA
name:
Hydrogen 5-phenyl-2-[2-[[5-phenyl-3-[3-(sulphonatooxy)propyl]-3H-benzoxazol-2-ylidene]methyl]but-2-enyl]-3-[3-(sulphonatooxy)propyl]benzoxazolium

inchi:
InChI=1/C37H36N2O10S2.H2/c1-2-27(23-36-38(19-9-21-46-50(40,41)42)32-25-30(15-17-34(32)48-36)28-11-5-3-6-12-28)24-37-39(20-10-22-47-51(43,44)45)33-26-31(16-18-35(33)49-37)29-13-7-4-8-14-29;/h2-8,11-18,23,25-26H,9-10,19-22,24H2,1H3,(H-,40,41,42,43,44,45);1H/q;+1/p-1

smiles:
[H+].O=S(=O)([O-])OCCCN1C(OC=2C=CC(=CC21)C=3C=CC=CC3)=CC(=CC)CC=4OC5=CC=C(C=C5[N+]4CCCOS(=O)(=O)[O-])C=6C=CC=CC6


name: N,N'-bis[iminobis(ethyleneiminoethylene)]bis(dodecanamide)
cas: 43208-98-6
formula: C32H67N5O2
inchikey: PZAIKEWSUNIUQF-UHFFFAOYSA-N
norman_susdat_id: NS00058350
pubchem_cid: 57356422
smiles: O=C(NCCNCCNCCNCCNC(=O)CCCCCCCCCCC)CCCCCCCCCCC
inchi:
InChI=1/C32H67N5O2/c1-3-5-7-9-11-13-15-17-19-21-31(38)36-29-27-34-25-23-33-24-26-35-28-30-37-32(39)22-20-18-16-14-12-10-8-6-4-2/h33-35H,3-30H2,1-2H3,(H,36,38)(H,37,39)


name: C.I. Food Red 11
cas: 4321-69-1
chemspiderid: 5020440
dtxsid: DTXSID8044672
formula: C20H18N4O9S2
inchikey: HRMOLDWRTCFZRP-KPOOZVEVSA-L
norman_susdat_id: NS00020202
pubchem_cid: NA
smiles: [Na+].[Na+].CC(=O)Nc1ccc(N/N=C2/C(=O)c3c(cc(cc3NC(=O)C)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1
inchi:
InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,23H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)/b24-19+


name: Fenbendazole
cas: 43210-67-9
chebiid: CHEBI:77092
chemspiderid: 3217
dtxsid: DTXSID0040672
formula: C15H13N3O2S1
inchikey: HDDSHPAODJUKPD-UHFFFAOYSA-N
norman_susdat_id: NS00010603
pubchem_cid: 3334
smiles: COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3ccccc3
inchi:
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)


name: 1,2-dimethyl-3,5-diphenylpyrazolium methylsulphate
cas: 43222-48-6
formula: C17H17N2.CH3O4S
inchikey: XQEMNBNCQVQXMO-UHFFFAOYSA-M
norman_susdat_id: NS00088878
smiles: COS(=O)(=O)[O-].C[n+]1c(cc(c2ccccc2)n1C)c3ccccc3
inchi:
InChI=1/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1


name: 2,2',2''-[methylidynetris(p-phenyleneoxymethylene)]trioxirane
cas: 43224-82-4
formula: C28H28O6
inchikey: IGZBSJAMZHNHKE-UHFFFAOYSA-N
norman_susdat_id: NS00088926
smiles: C(Oc1ccc(cc1)C(c2ccc(OCC3CO3)cc2)c4ccc(OCC5CO5)cc4)C6CO6
inchi:
InChI=1/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2


name: Formoterol hemifumarate
cas: 43229-80-7
chebiid: CHEBI:63108
dtxsid: DTXSID5044239
formula: C42H52N4O12
inchikey: OBRNDARFFFHCGE-QDSVTUBZSA-N
norman_susdat_id: NS00076334
inchi:
InChI=1/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/s2

smiles:
OC(=O)C=CC(O)=O.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1


name: 4,4'-[hexane-1,6-diylbis[imino(1-hydroxy-2,1-ethanediyl)]]bispyrocatechol dihydrochloride
cas: 4323-43-7
formula: C22H32N2O6.2ClH
inchikey: LECFJMMCVCBLPN-UHFFFAOYSA-N
norman_susdat_id: NS00081721
smiles: Cl.Cl.OC(CNCCCCCCNCC(O)c1ccc(O)c(O)c1)c2ccc(O)c(O)c2
inchi:
InChI=1/C22H32N2O6.2ClH/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16;;/h5-8,11-12,21-30H,1-4,9-10,13-14H2;2*1H


name: D-gluconic acid, compound with (8a,9R)-6'-methoxycinchonan-9-ol (1:1)
cas: 4325-25-1
formula: C20H24N2O2.C6H12O7
inchikey: XHKUDCCTVQUHJQ-BILMMMPYSA-N
norman_susdat_id: NS00081312
inchi:
InChI=1/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)

smiles:
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O


name: Tetrahexylammonium bromide
cas: 4328-13-6
dtxsid: DTXSID50884059
formula: C24H52N
inchikey: SYZCZDCAEVUSPM-UHFFFAOYSA-M
norman_susdat_id: NS00046390
pubchem_cid: 78026
smiles: [Br-].CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
inchi:
InChI=1/C24H52N.BrH/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1


name: 2-deoxydi(p-toluoyl)-a-D-erythro-pentofuranosyl chloride
cas: 4330-21-6
dtxsid: DTXSID50962987
formula: C21H21ClO5
inchikey: FJHSYOMVMMNQJQ-OTWHNJEPSA-N
norman_susdat_id: NS00045133
pubchem_cid: 98571
smiles: O=C(OCC1OC(Cl)CC1OC(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C
inchi:
InChI=1/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3


name: Alimemazine tartrate
cas: 4330-99-8
formula: C18H22N2S.1/2C4H6O6
inchikey: ZEEPCWVFSHMOPI-UHFFFAOYSA-N
norman_susdat_id: NS00081314
smiles: CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O
inchi:
InChI=1/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)


name: 3-phenyl-5-(phenylmethyl)-2-thioxoimidazolidin-4-one
cas: 4332-97-2
dtxsid: DTXSID70962989
formula: C16H14N2OS
inchikey: HIDCDSHFIITFOM-UHFFFAOYSA-N
norman_susdat_id: NS00045772
pubchem_cid: NA
smiles: O=C1N(C=2C=CC=CC2)C(=S)NC1CC=3C=CC=CC3
inchi:
InChI=1/C16H14N2OS/c19-15-14(11-12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,20)


name: Lecozotan
cas: 433282-68-9
dtxsid: DTXSID30870354
formula: C28H29N5O3
inchikey: NRPQELCNMADTOZ-OAQYLSRUSA-N
norman_susdat_id: NS00070821
smiles: C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
inchi:
InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1


name: 3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)thio]propanoic acid lithium salt
cas: 433333-62-1
dtxsid: DTXSID80893396
formula: C11H8F13LiO2S
inchikey: FEBWVACEXRIDOV-UHFFFAOYSA-M
norman_susdat_id: NS00111704
smiles: [Li+].[O-]C(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H9F13O2S.Li/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24;/h1-4H2,(H,25,26);/q;+1/p-1


cas: 4335-09-5
dtxsid: DTXSID7036822
formula: C34H25N8O10S2
inchikey: VLFKFKCRUCJVNE-UHFFFAOYSA-L
norman_susdat_id: NS00045151
pubchem_cid: NA
name:
Disodium 4-amino-5-hydroxy-6-[[4'-[(4-hydroxyphenyl)azo][1,1'-biphenyl]-4-yl]azo]-3-[(4-nitrophenyl)azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=C4)C=5C=CC(N=NC6=CC=C(O)C=C6)=CC5)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1


name: a-cyclohexylmandelic acid
cas: 4335-77-7
chebiid: CHEBI:165187
formula: C14H18O3
inchikey: YTRNSQPXEDGWMR-UHFFFAOYSA-N
norman_susdat_id: NS00045830
pubchem_cid: 97700
smiles: O=C(O)C(O)(C=1C=CC=CC1)C2CCCCC2
inchi:
InChI=1/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)


name: (cyanomethyl)triphenylphosphonium chloride
cas: 4336-70-3
dtxsid: DTXSID00962997
formula: C20H17NP
inchikey: ARPLQAMUUDIHIT-UHFFFAOYSA-M
norman_susdat_id: NS00045152
pubchem_cid: 197040
smiles: [Cl-].N#CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C20H17NP.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,17H2;1H/q+1;/p-1


name: Strophalloside
cas: 4336-94-1
chemspiderid: 23618277
formula: C29H42O10
inchikey: HULMNSIAKWANQO-ABOSTDGNSA-N
norman_susdat_id: NS00093806
smiles:
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O


name: Mono(2-ethylhexyl) adipate
cas: 4337-65-9
chemspiderid: 19161
dtxsid: DTXSID3025679
formula: C14H26O4
inchikey: MBGYSHXGENGTBP-UHFFFAOYNA-N
norman_susdat_id: NS00022190
pubchem_cid: NA
smiles: CCCCC(CC)COC(=O)CCCCC(=O)O
inchi:
InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)/t12-/m1/s1


name: SODIUM METHYL LAUR- OYL TAURATE
cas: 4337-75-1
chemspiderid: 55287
formula: C15H31N1O4S1
inchikey: DABQDIXIAXPQFG-UHFFFAOYSA-N
norman_susdat_id: NS00014070
pubchem_cid: 61353
smiles: [Na+].CCCCCCCCCCCC(=O)N(C)CC[S]([O-])(=O)=O
inchi:
InChI=1S/C15H31NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-15(17)16(2)13-14-21(18,19)20;/h3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1


cas: 433733-92-7
chemspiderid: 313380
formula: C10H12N2O5
inchi: InChI=1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3
inchikey: WLLOAUCNUMYOQI-UHFFFAOYSA-N
norman_susdat_id: NS00007786
pubchem_cid: 352993
smiles: Cc1cn2C3OC(CO)C(O)C3Oc2nc1=O
name:
(2S,3S,3aR,9aS)-3-hydroxy-2-(hydroxymethyl)-7-methyl-2,3,3a,9a-tertryhydro-6H-furo[2',3':4,5][1,3]oxazolo [3,2-a]pyrimidin-6-one


cas: 433733-94-9
chemspiderid: 88480
formula: C14H18N2O7
inchikey: RGVBNBFNSBMXID-UHFFFAOYSA-N
norman_susdat_id: NS00003850
pubchem_cid: 98007
smiles: CC(=O)OCC1OC(CC1OC(C)=O)n1cc(C)c(=O)[nH]c1=O
name:
[(2S,3R,5S)-3-acetoxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl acetate

inchi:
InChI=1S/C14H18N2O7/c1-7-5-16(14(20)15-13(7)19)12-4-10(22-9(3)18)11(23-12)6-21-8(2)17/h5,10-12H,4,6H2,1-3H3,(H,15,19,20)


name: N-(2-furanylmethyl)-1H-purin-6-amine riboside
cas: 4338-47-0
formula: C15H17N5O5
inchikey: CAGLGYNQQSIUGX-UHFFFAOYSA-N
norman_susdat_id: NS00046394
pubchem_cid: 3832
smiles: OCC1OC(N2C=NC=3C(=NC=NC32)NCC=4OC=CC4)C(O)C1O
inchi:
InChI=1/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)


name: Ethisterone
cas: 434-03-7
chebiid: CHEBI:34749
chemspiderid: 4447612
dtxsid: DTXSID2023016
formula: C21H28O2
inchikey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
norman_susdat_id: NS00007266
pubchem_cid: 5284557
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C
inchi:
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1


name: 1-Methyl-3-oxoandrost-1-en-17-yl acetate
cas: 434-05-9
chebiid: CHEBI:31828
chemspiderid: 221129
dtxsid: DTXSID40963004
formula: C22H32O3
inchikey: PGAUJQOPTMSERF-QWQRBHLCSA-N
norman_susdat_id: NS00002106
pubchem_cid: 252372
smiles: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1


name: Oxymetholone
cas: 434-07-1
chemspiderid: 4444502
dtxsid: DTXSID5023794
formula: C21H32O3
inchikey: ICMWWNHDUZJFDW-DHODBPELSA-N
norman_susdat_id: NS00020649
pubchem_cid: 5281034
smiles: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=CO)/C[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1


name: Lithocholic acid
cas: 434-13-9
chebiid: CHEBI:16325
chemspiderid: 9519
dtxsid: DTXSID6020779
formula: C24H40O3
inchikey: SMEROWZSTRWXGI-HVATVPOCSA-N
norman_susdat_id: NS00031340
pubchem_cid: 9903
smiles: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1


name: 7,8-Didehydrocholesterol
cas: 434-16-2
chemspiderid: 21233863
dtxsid: DTXSID20861933
formula: C27H44O1
inchikey: UCTLRSWJYQTBFZ-UHFFFAOYSA-N
norman_susdat_id: NS00010100
pubchem_cid: 172
smiles: CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3


name: Nandrolone
cas: 434-22-0
chebiid: CHEBI:7466
chemspiderid: 9520
dtxsid: DTXSID7023350
formula: C18H26O2
inchikey: NPAGDVCDWIYMMC-IZPLOLCNSA-N
norman_susdat_id: NS00008687
pubchem_cid: 9904
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
inchi:
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1


name: 9(10H)-Anthracenone, 10-(10-oxo-9(10H)-anthracenylidene)-
cas: 434-85-5
chemspiderid: 61265
dtxsid: DTXSID6059994
formula: C28H16O2
inchikey: MGRRGKWPEVFJSH-UHFFFAOYSA-N
norman_susdat_id: NS00031346
pubchem_cid: 67948
smiles: O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2
inchi:
InChI=1S/C28H16O2/c29-27-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)27)26-19-11-3-7-15-23(19)28(30)24-16-8-4-12-20(24)26/h1-16H


name: 1,3,5-Triazine-2,4-diamine, 6,6'-(1,4-butanediyl)bis-
cas: 4341-27-9
chemspiderid: 70422
dtxsid: DTXSID7063421
formula: C10H16N10
inchikey: VVYBFJSLGGZKFD-UHFFFAOYSA-N
norman_susdat_id: NS00031339
pubchem_cid: 78042
smiles: Nc1nc(CCCCc2nc(N)nc(N)n2)nc(N)n1
inchi:
InChI=1S/C10H16N10/c11-7-15-5(16-8(12)19-7)3-1-2-4-6-17-9(13)20-10(14)18-6/h1-4H2,(H4,11,12,15,16,19)(H4,13,14,17,18,20)


name: Tributylstannyl salicylate
cas: 4342-30-7
dtxsid: DTXSID2063422
formula: C19H32O3Sn
inchikey: ZSMRBQSZBQBLKB-UHFFFAOYSA-M
norman_susdat_id: NS00046460
pubchem_cid: NA
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)C=1C=CC=CC1O
inchi:
InChI=1/C7H6O3.3C4H9.Sn/c8-6-4-2-1-3-5(6)7(9)10;3*1-3-4-2;/h1-4,8H,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC19H32O3Sn/c1-4-7-14-23(15-8-5-2,16-9-6-3)22-19(21)17-12-10-11-13-18(17)20/h10-13,20H,4-9,14-16H2,1-3H3


name: Tributyl(trichloroacetoxy)stannane
cas: 4342-33-0
dtxsid: DTXSID80195847
formula: C14H27Cl3O2Sn
inchikey: PNNIWFKUEAZSPW-UHFFFAOYSA-M
norman_susdat_id: NS00045882
pubchem_cid: NA
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)C(Cl)(Cl)Cl
inchi:
InChI=1/3C4H9.C2HCl3O2.Sn/c3*1-3-4-2;3-2(4,5)1(6)7;/h3*1,3-4H2,2H3;(H,6,7);/q;;;;+1/p-1/rC14H27Cl3O2Sn/c1-4-7-10-20(11-8-5-2,12-9-6-3)19-13(18)14(15,16)17/h4-12H2,1-3H3


name: Tributylstannyl benzoate
cas: 4342-36-3
dtxsid: DTXSID5034981
formula: C19H32O2Sn
inchikey: JUEAPPHORMOWPK-UHFFFAOYSA-M
norman_susdat_id: NS00045820
pubchem_cid: NA
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)C=1C=CC=CC1
inchi:
InChI=1/C7H6O2.3C4H9.Sn/c8-7(9)6-4-2-1-3-5-6;3*1-3-4-2;/h1-5H,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC19H32O2Sn/c1-4-7-15-22(16-8-5-2,17-9-6-3)21-19(20)18-13-11-10-12-14-18/h10-14H,4-9,15-17H2,1-3H3


name: Des(2-hydroxyethyl)opipramol
cas: 4346-38-7
chemspiderid: 32820954
formula: C21H25N3
inchikey: KDUIIIUHZIHOHE-UHFFFAOYSA-N
norman_susdat_id: NS00015397
pubchem_cid: 85823160
smiles: C1CN(CCN1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42
inchi:
InChI=1S/C21H25N3/c1-3-8-20-18(6-1)10-11-19-7-2-4-9-21(19)24(20)15-5-14-23-16-12-22-13-17-23/h1-4,6-11,22H,5,12-17H2


name: 2-Methyl-6-nitrobenzoic anhydride
cas: 434935-69-0
dtxsid: DTXSID60440549
inchikey: YEKPNMQQSPHKBP-UHFFFAOYSA-N
norman_susdat_id: NS00073859
smiles: CC1=C(C(=O)OC(=O)C2=C(C)C=CC=C2[N+]([O-])=O)C(=CC=C1)[N+]([O-])=O
inchi:
InChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3


