MonarchInit/C3PO huggingface dataset:
Compound: Carapanaubine
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1cc(OC)c(OC)cc41
Compound: (-)-anisomycin
SMILES: COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
Compound: (1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene
SMILES: [H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]
Compound: carbachol
SMILES: [Cl-].C[N+](C)(C)CCOC(N)=O
Compound: [18]annulene
SMILES: [H]c1cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc1[H]
Compound: cis-bis(mu-acetato)[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)
SMILES: [Rh-3]12(OC(=[O+][Rh-3]1([N+]#CC)([N+]#CC)([N+]#CC)OC(=[O+]2)C)C)([N+]#CC)([N+]#CC)[N+]#CC
Compound: carbamazepine
SMILES: NC(=O)N1c2ccccc2C=Cc2ccccc12
Compound: glycerate
SMILES: OCC(O)C([O-])=O
Compound: carbamazepine-10,11-epoxide
SMILES: NC(=O)N1c2ccccc2C2OC2c2ccccc12
Compound: alpha-D-galacturonic acid
SMILES: O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: hexaamminerhodium(3+)
SMILES: [H][N]([H])([H])[Rh+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]
Compound: cis-bis(mu-acetato)[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)
SMILES: [Rh-3]12(OC(=[O+][Rh-3]1([N+]#CC)([O+]([H])[H])([N+]#CC)OC(=[O+]2)C)C)([N+]#CC)([O+]([H])[H])[N+]#CC
Compound: cis-bis(mu-acetato)[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)
SMILES: [Rh-3]12(OC(=[O+][Rh-3]1([N+]#CC)([O+]([H])[H])([O+]([H])[H])OC(=[O+]2)C)C)([N+]#CC)([O+]([H])[H])[O+]([H])[H]
Compound: carbaryl
SMILES: CNC(=O)Oc1cccc2ccccc12
Compound: cob(III)yrinic acid
SMILES: [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O
Compound: cobinic acid
SMILES: C12=C(C3=N4C(=CC5=N6C(=C(C7=N8[C@@]([C@](N1[Co]684)([C@H](CC(O)=O)[C@]2(CCC(NC[C@@](O)([H])C)=O)C)[H])([C@@]([C@@H]7CCC(O)=O)(C)CC(O)=O)C)C)[C@@]([C@@H]5CCC(O)=O)(C)CC(O)=O)C([C@@H]3CCC(O)=O)(C)C)C
Compound: mu4-sulfido-quadro-tetracopper(2+)
SMILES: [Cu]12[Cu+]3[Cu]4[Cu+]1S234
Compound: carbendazim
SMILES: COC(=O)Nc1nc2ccccc2[nH]1
Compound: carbenicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O
Compound: carbetamide
SMILES: CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1
Compound: carbidopa
SMILES: O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O
Compound: mu4-sulfido-quadro-tetracopper(3+)
SMILES: [Cu]12[Cu+]3[Cu+]4[Cu+]1S234
Compound: Carbidopa-levodopa
SMILES: N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O.CC(Cc1ccc(O)c(O)c1)(NN)C(O)=O
Compound: mu4-sulfido-quadro-tetracopper(4+)
SMILES: [Cu+]12[Cu+]3[Cu+]4[Cu+]1S234
Compound: mu4-sulfido-quadro-tetracopper(5+)
SMILES: [Cu+]12[Cu+]3[Cu++]4[Cu+]1S234
Compound: mu4-sulfido-quadro-tetracopper(6+)
SMILES: [Cu+]12[Cu+]3[Cu++]4[Cu++]1S234
Compound: carbinoxamine
SMILES: CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
Compound: sarmentose
SMILES: [H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O
Compound: caesium hydroxide
SMILES: [OH-].[Cs+]
Compound: (+)-TACP
SMILES: N[C@H]1CC[C@@H](C1)C(O)=O
Compound: (-)-catechin
SMILES: O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
Compound: (1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene
SMILES: N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(=O)NCC(O)=O)C(O)=O
Compound: (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene
SMILES: CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(O)=O
Compound: (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene
SMILES: N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)NCC(O)=O)C(O)=O
Compound: (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene
SMILES: CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(O)=O
Compound: (1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid
SMILES: O[C@@H]1C=Cc2ccccc2[C@H]1SCC(=O)C(O)=O
Compound: (1R,2S)-naphthalene 1,2-oxide
SMILES: O1[C@H]2C=Cc3ccccc3[C@@H]12
Compound: (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene
SMILES: CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(O)=O
Compound: (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
SMILES: N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)NCC(O)=O)C(O)=O
Compound: (1S,2R)-naphthalene 1,2-oxide
SMILES: O1[C@@H]2C=CC3=CC=CC=C3[C@H]12
Compound: (3S)-3-Hydroxyadipyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(O)=O
Compound: 9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2
Compound: (6R,7S)-6,7-Epoxyoctadecanoic acid
SMILES: CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(O)=O
Compound: (9R,13R)-12-oxophytodienoic acid
SMILES: CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O
Compound: (E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene
SMILES: COc1ccc(cc1)\C=C\c1ccc(cc1)[N+]([O-])=O
Compound: (R)-3-hydroxy-3-methyl-2-oxopentanoic acid
SMILES: CC[C@@](C)(O)C(=O)C(O)=O
Compound: (R)-5-Deoxyindenestrol
SMILES: CCC1=C([C@H](C)c2ccccc12)c1ccc(O)cc1
Compound: (R)-AMAA
SMILES: Cc1onc(O)c1[C@@H](N)C(O)=O
Compound: (R)-Indenestrol A
SMILES: CCC1=C([C@H](C)c2cc(O)ccc12)c1ccc(O)cc1
Compound: (R)-Indenestrol B
SMILES: CC[C@@H]1c2ccc(O)cc2C(C)=C1c1ccc(O)cc1
Compound: (S)-5-Deoxyindenestrol
SMILES: CCC1=C([C@@H](C)c2ccccc12)c1ccc(O)cc1
Compound: (S)-ACPA
SMILES: Cc1onc(C(O)=O)c1C[C@H](N)C(O)=O
Compound: (S)-AMPA
SMILES: Cc1onc(O)c1CC(N)C(O)=O
Compound: (S)-ATPA
SMILES: CC(C)(C)c1onc(O)c1C[C@H](N)C(O)=O
Compound: (S)-F-Willardiine
SMILES: N[C@@H](CN1C=C(F)C(=O)NC1O)C(O)=O
Compound: (S)-Indenestrol A
SMILES: CCC1=C([C@@H](C)c2cc(O)ccc12)c1ccc(O)cc1
Compound: (S)-Indenestrol B
SMILES: CC[C@H]1c2ccc(O)cc2C(C)=C1c1ccc(O)cc1
Compound: phthalazin-1(2H)-one
SMILES: O=c1[nH]ncc2ccccc12
Compound: 1,1,1,2-tetrachloroethane
SMILES: ClCC(Cl)(Cl)Cl
Compound: 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane
SMILES: Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Compound: 1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane
SMILES: COc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Compound: 1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane
SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl
Compound: 1,1,2-Triphenylpropane
SMILES: CC(C(c1ccccc1)c1ccccc1)c1ccccc1
Compound: 1,1-Bis(4-hydroxyphenyl)ethane
SMILES: CC(c1ccc(O)cc1)c1ccc(O)cc1
Compound: carboprost
SMILES: CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene
SMILES: Oc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1
Compound: 1,1-dichloroethene
SMILES: ClC(Cl)=C
Compound: 1,1-Dichloroethylene epoxide
SMILES: ClC1(Cl)CO1
Compound: tert-butyl benzoate
SMILES: C(OC(C)(C)C)(C=1C=CC=CC1)=O
Compound: 1,2,3-Trichloropropane
SMILES: ClCC(Cl)CCl
Compound: 1,2,3-trimethylbenzene
SMILES: Cc1cccc(C)c1C
Compound: 1,2,4-trimethylbenzene
SMILES: Cc1ccc(C)c(C)c1
Compound: carboprost tromethamine
SMILES: [NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O
Compound: 1,2-Bis(4-nitrophenyl)ethane
SMILES: [O-][N+](=O)c1ccc(CCc2ccc(cc2)[N+]([O-])=O)cc1
Compound: 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol
SMILES: CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1,2-phenylenediamine
SMILES: Nc1ccccc1N
Compound: 1,2-Dibromo-3-chloropropane
SMILES: ClCC(Br)CBr
Compound: 1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate
SMILES: O(C[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O
Compound: 1,2-dihydrostilbene
SMILES: C(Cc1ccccc1)c1ccccc1
Compound: 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
SMILES: OC1C(O)c2ccccc2C2OC12
Compound: carboxin
SMILES: CC1=C(SCCO1)C(=O)NC1=CC=CC=C1
Compound: 1,2-dimethylnaphthalene
SMILES: Cc1ccc2ccccc2c1C
Compound: 1,2-dinitrobenzene
SMILES: [O-][N+](=O)c1ccccc1[N+]([O-])=O
Compound: 1,2-Epoxyhexadecane
SMILES: CCCCCCCCCCCCCCC1CO1
Compound: 1,2-naphthoquinone
SMILES: C1=CC=C2C(=C1)C(C(C=C2)=O)=O
Compound: octane-1,2-diol
SMILES: CCCCCCC(O)CO
Compound: 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C#N
Compound: 1,3-dibenzyltetramethyldisiloxane
SMILES: C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1
Compound: 1,3-Diphenylpropane
SMILES: C(Cc1ccccc1)Cc1ccccc1
Compound: 1,3-diphenyltetramethyldisiloxane
SMILES: C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1
Compound: 1,4-Diethylbenzene
SMILES: CCc1ccc(CC)cc1
Compound: naphthalene-1,4-diol
SMILES: Oc1ccc(O)c2ccccc12
Compound: 1,6-dimethylnaphthalene
SMILES: Cc1ccc2c(C)cccc2c1
Compound: 1,6-Dinitropyrene
SMILES: [O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+]([O-])=O
Compound: bromohydrin pyrophosphate
SMILES: CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O
Compound: 1,8-Dinitropyrene
SMILES: [O-][N+](=O)c1ccc2ccc3ccc([N+]([O-])=O)c4ccc1c2c34
Compound: 1-(4-Methoxyphenyl)-2-phenylethane
SMILES: COc1ccc(CCc2ccccc2)cc1
Compound: 1-arachidonoyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)CO
Compound: 1-Chloro-2-(chlorophenylmethyl)benzene
SMILES: ClC(c1ccccc1)c1ccccc1Cl
Compound: Delta(1)-progesterone
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O
Compound: 1-dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol
SMILES: C([C@@](COC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)[H])OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-Ethyl-2-benzimidazolinone
SMILES: CCn1c2ccccc2[nH]c1=O
Compound: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-cytidine 5'-diphosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: {1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}-1D-myo-inositol
SMILES: [C@@H]1([C@@H]([C@H]([C@H](O)[C@H]([C@H]1O)O)O)O)OP(OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho-sn-glycerol 3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: methyl dihydrogen phosphate
SMILES: COP(O)(O)=O
Compound: {1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}ethanolamine
SMILES: [C@H](COP(OCCN)(O)=O)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-trimethylaminoethylphosphonate)
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)CC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-aminoethylphosphonate)
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)CCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: {1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}serine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2-phospholactic acid
SMILES: CC(OP(O)(O)=O)C(O)=O
Compound: 1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-Hydroxy-2-acetamidofluorene
SMILES: CC(=O)Nc1ccc2-c3ccccc3Cc2c1O
Compound: 1-Hydroxychlordene
SMILES: OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
Compound: 1-Hydroxypyrene
SMILES: Oc1ccc2ccc3cccc4ccc1c2c34
Compound: 1-Naphthylacetylspermine
SMILES: NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
Compound: 1-Nitro-5,6-dihydroxy-dihydronaphthalene
SMILES: OC1C=Cc2c(cccc2[N+]([O-])=O)C1O
Compound: Carboxyphosphamide
SMILES: NP(=O)(OCCC(O)=O)N(CCCl)CCCl
Compound: 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2c1cccc2[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Compound: 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cccc2[N+]([O-])=O)C1O)C(=O)NCC(O)=O)C(O)=O
Compound: 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc(c2C1O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Compound: 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2cccc(c12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Compound: 1-nitronaphthalene
SMILES: [O-][N+](=O)c1cccc2ccccc12
Compound: 1-Nitronaphthalene-5,6-oxide
SMILES: [O-][N+](=O)c1cccc2C3OC3C=Cc12
Compound: 1-Nitronaphthalene-7,8-oxide
SMILES: [O-][N+](=O)c1cccc2C=CC3OC3c12
Compound: 1-nitropyrene
SMILES: [O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34
Compound: 1-Nitrosonaphthalene
SMILES: O=Nc1cccc2ccccc12
Compound: 1-O-[(Z)-tetradec-1-enyl]-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol
SMILES: C(\OC[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])=C\CCCCCCCCCCCC
Compound: 1-O-hexadecyl-2-oleoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-O-hexadecyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)CO
Compound: (9Z)-1-O-octadec-9-enyl glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCCOCC(O)CO
Compound: batilol
SMILES: CCCCCCCCCCCCCCCCCCOCC(O)CO
Compound: oct-1-en-3-ol
SMILES: CCCCCC(O)C=C
Compound: 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphatidylcholine
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C(O)=O
Compound: Cardiopetalidine
SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5[C@H]6O)[C@@](O)(C[C@H]23)C14
Compound: 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=O
Compound: 1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C(O)=O
Compound: 1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C=O
Compound: tridecan-1-ol
SMILES: CCCCCCCCCCCCCO
Compound: 10-Hydroxybenzo[a]pyrene
SMILES: Oc1cccc2cc3ccc4cccc5ccc(c12)c3c45
Compound: 10-Nitro-9Z,12Z-octadecadienoic acid
SMILES: CCCCC\C=C/C\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Compound: 11(R)-HETE
SMILES: CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O
Compound: 11(R)-HPETE
SMILES: CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC(O)=O)OO
Compound: 11,12,15-THETA
SMILES: CCCCC[C@H](O)\C=C\C(O)C(O)C\C=C/C\C=C/CCCC(O)=O
Compound: Cardiospermin
SMILES: OC[C@H]1O[C@@H](O[C@H](C#N)C(=C)CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 11,12-EET
SMILES: CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O
Compound: 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid
SMILES: O=C(CCC/C=C\C/C=C\CC(/C=C/C(C(CCCCC)O)O)O)O
Compound: 11-Hydroxybenzo[a]pyrene
SMILES: Oc1cc2cccc3ccc4cc5ccccc5c1c4c23
Compound: 11-oxotestosterone
SMILES: C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CC[C@@H]4O)=O)[H])[H]
Compound: 11-Ketoandrosterone
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 11-Ketoetiocholanolone
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 11-Undecanolactone
SMILES: O=C1CCCCCCCCCCO1
Compound: 11H-14,15-EETA
SMILES: CCCCCC1OC1\C=C\C(O)C\C=C/C\C=C/CCCC(O)=O
Compound: 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
Compound: 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione
SMILES: C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Compound: carfecillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O
Compound: 11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
Compound: 11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate
SMILES: CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
Compound: 11beta-Chloromethylestradiol
SMILES: C[C@]12C[C@H](CCl)[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Compound: 12(R)-HETE
SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC(O)=O
Compound: 12(R)-HPETE
SMILES: CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O
Compound: 12(S)-HETE
SMILES: CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=O
Compound: 12,13-Epoxy-9-hydroxy-10-octadecenoate
SMILES: CCCCC[C@@H]1O[C@@H]1\C=C\[C@@H](O)CCCCCCCC(O)=O
Compound: 12-Hydroxybenzo[a]pyrene
SMILES: Oc1cc2c3ccccc3cc3ccc4cccc1c4c23
Compound: 12-Nitro-9Z,12Z-octadecadienoic acid
SMILES: CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Compound: 12-oxo-ETE
SMILES: CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O
Compound: 12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)[C@H](Br)[C@]12C
Compound: 12alpha-hydroxyprogesterone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O
Compound: 13(S)-HODE
SMILES: C(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)(=O)O
Compound: 14,15-EET
SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 14alpha,17beta-Dihydroxyandrost-4-en-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O
Compound: 15-deoxy-Delta(12,14)-prostaglandin J2
SMILES: CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O
Compound: 15H-11,12-EETA
SMILES: CCCCC[C@H](O)\C=C\C1OC1C\C=C/C\C=C/CCCC(O)=O
Compound: 15alpha-hydroxytestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2O
Compound: 16(R)-HETE
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](CCCC)O)O
Compound: 16-Dehydropregnenolone acetate
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(C)=O)[C@@H]3CC=C2C1
Compound: 16-Fluorohexadecanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCF
Compound: 16-Ketoestradiol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@H]2O
Compound: 16-Ketoestrone
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)C2=O
Compound: 16-alpha,17-Epoxypregn-4-ene-3,20-dione
SMILES: CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C
Compound: 16alpha,17alpha-dihydroxyprogesterone acetophenide
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1
Compound: 16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45C(C)=O)[C@@H]3CC=C2C1
Compound: Caribine
SMILES: OC1CN2Cc3cc4OCOc4cc3[C@H]3[C@H]2C1=C[C@@H]1CCCN[C@H]31
Compound: 16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate
SMILES: CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C
Compound: 16alpha-Bromo-17beta-estradiol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
Compound: 16alpha-hydroxytestosterone
SMILES: C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@@]4([H])[C@@](CC3)(C)[C@H]([C@@H](C4)O)O)[H])[H])C)=O
Compound: 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H]1OC(=O)C=C21
Compound: 17,17-Dimethyl-18-norandrosta-4,13-dien-3-one
SMILES: CC1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Compound: 17-Ethynyl-10-hydroxy-19-nortestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34O)[C@@H]1CC[C@@]2(O)C#C
Compound: 17-Methyl-6Z-octadecenoic acid
SMILES: CC(C)CCCCCCCCC\C=C/CCCCC(O)=O
Compound: 17alpha-Dihydroequilenin
SMILES: C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O
Compound: 17alpha-Methylestradiol
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Compound: Carinatine
SMILES: COc1cc2CN3CCC4=C[C@H](CO)[C@@H](O)[C@H]([C@H]34)c2cc1O
Compound: 17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Compound: 17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C
Compound: 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one
SMILES: C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Compound: 17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
Compound: 19(S)-HETE
SMILES: C[C@H](O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CC[C@@H](O)C4)[C@@H]1CC[C@@]2(O)C#C
Compound: 19-Norandrostenedione
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CCC2=O
Compound: 19-Norprogesterone
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
Compound: 2',3',4',5'-tetrachlorobiphenyl-3-ol
SMILES: Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: carisoprodol
SMILES: CCCC(C)(COC(N)=O)COC(=O)NC(C)C
Compound: 2',5'-Dichloro-2-biphenylol
SMILES: Oc1ccccc1-c1cc(Cl)ccc1Cl
Compound: 2',5'-dichlorobiphenyl-3-ol
SMILES: Oc1cccc(c1)-c1cc(Cl)ccc1Cl
Compound: 2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid
SMILES: Cc1cc(ccc1\N=N\c1ccccc1C(O)=O)N(CCCl)CCCl
Compound: 2,2',3,3',4',5,5'-heptachloro-4-biphenylol
SMILES: Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: 2,2',3,3',4',5-Hexachloro-4-biphenylol
SMILES: Oc1c(Cl)cc(c(Cl)c1Cl)-c1ccc(Cl)c(Cl)c1Cl
Compound: 2,2',3,3',5,5'-Hexachloro-6-biphenylol
SMILES: Oc1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl
Compound: 2,2',3,3',5,5'-hexachlorobiphenyl
SMILES: Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl
Compound: 2,2',3,3',6,6'-Hexachloro-4-biphenylol
SMILES: Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)ccc(Cl)c1Cl
Compound: 2,2',3,3',6,6'-hexachlorobiphenyl
SMILES: Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl
Compound: Carlina oxide
SMILES: C(C#Cc1ccco1)c1ccccc1
Compound: 2,2',3,4',5,5'-Hexachloro-4-biphenylol
SMILES: Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl
Compound: 2,2',4,4',5,5'-hexachlorobiphenyl
SMILES: Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Compound: 2,2',4,4',6,6'-hexachlorobiphenyl
SMILES: Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl
Compound: 2,2',4,4'-tetrachlorobiphenyl
SMILES: Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl
Compound: 2,2',4,5-tetrachlorobiphenyl
SMILES: Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl
Compound: 2,2',5,5'-tetrachlorobiphenyl
SMILES: Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl
Compound: 2,2'-Bisphenol F
SMILES: Oc1ccccc1Cc1ccccc1O
Compound: 2,2'-Dihydroxy-4-methoxybenzophenone
SMILES: COc1ccc(C(=O)c2ccccc2O)c(O)c1
Compound: 2,2'-Dihydroxybenzophenone
SMILES: Oc1ccccc1C(=O)c1ccccc1O
Compound: carlinoside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1
Compound: 2,2'3,4',6,6'-Hexachloro-4-biphenylol
SMILES: Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl
Compound: 2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene
SMILES: ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl
Compound: 2,2-Dichloro-1,1-ethanediol
SMILES: OC(O)C(Cl)Cl
Compound: 2,2-Dichloroacetaldehyde
SMILES: ClC(Cl)C=O
Compound: 2,3',5-trichlorobiphenyl
SMILES: Clc1cccc(c1)-c1cc(Cl)ccc1Cl
Compound: 2,3,3',4,5-pentachlorobiphenyl
SMILES: Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: 2,3,3-Triphenylacrylonitrile
SMILES: N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1
Compound: 2,3,4,4'-tetrachlorobiphenyl
SMILES: Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl
Compound: 2,3,4,5,6-pentachlorobiphenyl
SMILES: Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl
Compound: 2,3,4,5-Tetrachloro-4'-biphenylol
SMILES: Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: 2,3,4,5-tetrachlorobiphenyl
SMILES: Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl
Compound: 2,3,4-trichlorobiphenyl
SMILES: Clc1ccc(-c2ccccc2)c(Cl)c1Cl
Compound: 2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol
SMILES: Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl
Compound: 2,3,5,6-tetrachlorobiphenyl
SMILES: Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl
Compound: 2,3,6-trichlorobiphenyl
SMILES: Clc1ccc(Cl)c(-c2ccccc2)c1Cl
Compound: 2,3-Bis(p-methoxyphenyl)acrylonitrile
SMILES: COc1ccc(cc1)\C=C(/C#N)c1ccc(OC)cc1
Compound: 2,3-di-O-phytanyl-sn-glycerol
SMILES: [C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)CO
Compound: 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=CC=C1Br)C(=O)NCC(O)=O)C(O)=O
Compound: 2,3-dinor-8-epi-prostaglandin F1alpha
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O
Compound: carmustine
SMILES: ClCCNC(=O)N(CCCl)N=O
Compound: 2,3-dinor-8-epi-prostaglandin F2alpha
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(O)=O
Compound: 2,3-Diphenyl-1-indanone
SMILES: O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1
Compound: 2,4'-dichlorobiphenyl
SMILES: Clc1ccc(cc1)-c1ccccc1Cl
Compound: 2,4,4',6-tetrachlorobiphenyl
SMILES: Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl
Compound: 2,4,6-Trichloro-4'-biphenylol
SMILES: Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl
Compound: 2,4,6-Triphenyl-1-hexene
SMILES: C=C(CC(CCc1ccccc1)c1ccccc1)c1ccccc1
Compound: 2,4-diaminotoluene
SMILES: Cc1ccc(N)cc1N
Compound: 2,4-dibromophenol
SMILES: C1=CC(=CC(=C1O)Br)Br
Compound: carnitinium
SMILES: C[N+](C)(C)CC(O)CC(O)=O
Compound: 2,4-Dihydroxybenzophenone
SMILES: Oc1ccc(C(=O)c2ccccc2)c(O)c1
Compound: 2,4-xylenol
SMILES: CC1=CC(C)=C(O)C=C1
Compound: 2,4-dinitroaniline
SMILES: Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: 2,4-Diphenyl-1-butene
SMILES: C=C(CCc1ccccc1)c1ccccc1
Compound: 2,5-Dichloro-4'-biphenylol
SMILES: Oc1ccc(cc1)-c1cc(Cl)ccc1Cl
Compound: 2,5-dichloroaniline
SMILES: Nc1cc(Cl)ccc1Cl
Compound: 2,5-dichlorobiphenyl
SMILES: Clc1ccc(Cl)c(c1)-c1ccccc1
Compound: 2,6-di-tert-butyl-4-methylphenol
SMILES: Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Compound: 2,6-dichloro-4'-biphenylol
SMILES: Oc1ccc(cc1)-c1c(Cl)cccc1Cl
Compound: 2,6-dichlorobiphenyl
SMILES: Clc1cccc(Cl)c1-c1ccccc1
Compound: Carnosifloside I
SMILES: C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: anthraflavic acid
SMILES: Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1
Compound: 2,6-dimethylnaphthalene
SMILES: Cc1ccc2cc(C)ccc2c1
Compound: 2-(4-Hydroxybenzyl)isoindole-1,3-dione
SMILES: Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
Compound: 2-(S-Glutathionyl)acetyl chloride
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(Cl)=O)C(=O)NCC(O)=O)C(O)=O
Compound: 2-(S-Glutathionyl)acetyl glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
Compound: 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane
SMILES: ClC(Cl)C(c1ccc(Cl)cc1)c1cccc(Cl)c1
Compound: 2-Acetamido-6H-dibenzo[b,d]pyran-6-one
SMILES: CC(=O)Nc1ccc2oc(=O)c3ccccc3c2c1
Compound: 2-Aminoanthraquinone
SMILES: Nc1ccc2C(=O)c3ccccc3C(=O)c2c1
Compound: Carnosifloside III
SMILES: C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Compound: anthracen-2-amine
SMILES: Nc1ccc2cc3ccccc3cc2c1
Compound: 1,3-benzothiazole-2-sulfonamide
SMILES: NS(=O)(=O)c1nc2ccccc2s1
Compound: 2-Bromoacetaldehyde
SMILES: BrCC=O
Compound: 2-bromophenol
SMILES: C1=CC=CC(=C1Br)O
Compound: 2-Carboxy-2-hydroxy-8-carboxychromene
SMILES: OC(=O)c1cccc2C=CC(O)(Oc12)C(O)=O
Compound: 2-Chloro-1,1,2-trifluoroethyl ethyl ether
SMILES: CCOC(F)(F)C(F)Cl
Compound: 2-chloro-1,1'-biphenyl-4,4'-diol
SMILES: Oc1ccc(cc1)-c1ccc(O)cc1Cl
Compound: 2-Chloro-4-biphenylol
SMILES: Oc1ccc(c(Cl)c1)-c1ccccc1
Compound: 2-chlorobiphenyl
SMILES: Clc1ccccc1-c1ccccc1
Compound: Carnosifloside VI
SMILES: C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
Compound: 1-chloro-2-nitrobenzene
SMILES: C1(=C(C=CC=C1)Cl)[N+](=O)[O-]
Compound: 2-Ethyl-1,3-hexanediol
SMILES: CCCC(O)C(CC)CO
Compound: 2-Ethylhexyl-4-hydroxybenzoate
SMILES: CCCCC(CC)COC(=O)c1ccc(O)cc1
Compound: 2-Ethylphenol
SMILES: CCc1ccccc1O
Compound: 1-ethyl-2-methylbenzene
SMILES: CCc1ccccc1C
Compound: 2-Furylmercury chloride
SMILES: Cl[Hg]c1ccco1
Compound: 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl
SMILES: Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: 2-Hydroxy-3,5-dichlorobiphenyl
SMILES: Oc1c(Cl)cc(Cl)cc1-c1ccccc1
Compound: 2-Hydroxy-3-methylbenzalpyruvate
SMILES: Cc1cccc(\C=C/C(=O)C(O)=O)c1O
Compound: 2-Hydroxy-4-hydroxymethylbenzalpyruvate
SMILES: OCc1ccc(\C=C/C(=O)C(O)=O)c(O)c1
Compound: oxybenzone
SMILES: COc1ccc(C(=O)c2ccccc2)c(O)c1
Compound: 2-Hydroxy-8-methylchromene-2-carboxylate
SMILES: Cc1cccc2C=CC(O)(Oc12)C(O)=O
Compound: 2-Hydroxybenzo[a]pyrene
SMILES: Oc1cc2ccc3cc4ccccc4c4ccc(c1)c2c34
Compound: 2-hydroxydibenzofuran
SMILES: Oc1ccc2oc3ccccc3c2c1
Compound: 2-hydroxyethyl methacrylate
SMILES: CC(=C)C(=O)OCCO
Compound: 2-Hydroxyfluorene
SMILES: C=1C=CC2=C(C1)CC=3C2=CC=C(C3)O
Compound: Carnosol
SMILES: CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@]4(C(=O)O3)c2c(O)c1O
Compound: indan-2-one oxime
SMILES: C=1C=CC2=C(C1)CC(C2)=NO
Compound: 1,3-benzothiazole-2-thiol
SMILES: Sc1nc2ccccc2s1
Compound: 2-Methoxy-5Z-hexadecenoic acid
SMILES: CCCCCCCCCC\C=C/CCC(OC)C(O)=O
Compound: 2-Methoxy-6Z-hexadecenoic acid
SMILES: CCCCCCCCC\C=C/CCCC(OC)C(O)=O
Compound: 2-methoxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(OC)C(O)=O
Compound: Carolinianine
SMILES: CC1=C[C@@H]2[C@H](O)CC[C@H]3N2[C@@H](C[C@@H]2CCCC(=O)N32)C1
Compound: 2-naphthoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1
Compound: 2-oxodecanoic acid
SMILES: CCCCCCCCC(=O)C(O)=O
Compound: 2-S-Glutathionyl acetate
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(O)=O)C(=O)NCC(O)=O)C(O)=O
Compound: 2-sec-butylphenol
SMILES: CCC(C)c1ccccc1O
Compound: fenobucarb
SMILES: CCC(C)c1ccccc1OC(=O)NC
Compound: 2-tert-Butylphenol
SMILES: CC(C)(C)c1ccccc1O
Compound: 20-HETE
SMILES: OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 202-791
SMILES: CC(C)OC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc2nonc12)[N+]([O-])=O
Compound: 21-Deoxycortisone
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Compound: 21-Fluoroprogesterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CF
Compound: Carotol
SMILES: CC(C)[C@H]1CC[C@]2(C)CC=C(C)CC[C@]12O
Compound: (24S)-24-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C
Compound: 27-O-demethylrifamycin SV
SMILES: C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O
Compound: 2S,3R-Didecanoyl-docosane-2,3-diol
SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCC)[C@H](C)OC(=O)CCCCCCCCC
Compound: 2S-Amino-tridecanoic acid
SMILES: CCCCCCCCCCC[C@H](N)C(O)=O
Compound: 3'-O-(4-Benzoyl)benzoyl ATP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O
Compound: 3,3',4,4',5-pentachlorobiphenyl
SMILES: Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Compound: 3,3'-Dihydroxyhexestrol
SMILES: CCC(C(CC)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: Carpacin
SMILES: COc1cc2OCOc2cc1\C=C\C
Compound: 3,3'-Dimethylbenzidine
SMILES: Cc1cc(ccc1N)-c1ccc(N)c(C)c1
Compound: 3,3'-Dimethylbisphenol A
SMILES: Cc1cc(ccc1O)C(C)(C)c1ccc(O)c(C)c1
Compound: 3,3-Difluoro-5alpha-androstan-17beta-yl acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3,4-Dichlorophenol
SMILES: Oc1ccc(Cl)c(Cl)c1
Compound: 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C=CC(Br)=CC1O)C(=O)NCC(O)=O)C(O)=O
Compound: 3,4-diphenyltetrahydrofuran
SMILES: C1OCC(C1c1ccccc1)c1ccccc1
Compound: 3,5-dichlorobiphenyl
SMILES: Clc1cc(Cl)cc(c1)-c1ccccc1
Compound: 3-(dimethylamino)propyl benzoate
SMILES: CN(C)CCCOC(=O)c1ccccc1
Compound: 3-Amino-1-methyl-5H-pyrido[4,3-b]indole
SMILES: Cc1nc(N)cc2[nH]c3ccccc3c12
Compound: (2Z)-3-bromohept-2-enoic acid
SMILES: CCCC\C(Br)=C\C(O)=O
Compound: carpaine
SMILES: C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1
Compound: 3-Deoxyestradiol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CC[C@@H]2O
Compound: 3-Ethylphenol
SMILES: CCc1cccc(O)c1
Compound: 3-formylsalicylic acid
SMILES: OC(=O)c1cccc(C=O)c1O
Compound: 3-Hydroxy-2-acetamidofluorene
SMILES: CC(=O)Nc1cc2Cc3ccccc3-c2cc1O
Compound: 3-Hydroxybenzo[a]pyrene
SMILES: Oc1ccc2ccc3c4ccccc4cc4ccc1c2c34
Compound: biphenyl-3-ol
SMILES: C=1(C=CC=CC1)C=2C=C(C=CC2)O
Compound: 3-Hydroxyestra-1,3,5(10),6-tetraen-17-one
SMILES: C[C@]12CC[C@H]3[C@@H](C=Cc4cc(O)ccc34)[C@@H]1CCC2=O
Compound: carpropamid
SMILES: CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1
Compound: 3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol
SMILES: CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
Compound: 3-Methoxyestra-2,5(10)-dien-17beta-ol
SMILES: COC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1
Compound: 3-methylcholanthrene
SMILES: Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23
Compound: 3-Nitrofluoranthene
SMILES: [O-][N+](=O)c1ccc2-c3ccccc3-c3cccc1c23
Compound: 3-nitrophenol
SMILES: Oc1cccc(c1)[N+]([O-])=O
Compound: 3-tert-Butylphenol
SMILES: CC(C)(C)c1cccc(O)c1
Compound: 34a-Deoxy-rifamycin W
SMILES: C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O
Compound: 3alpha,11beta-Dihydroxy-5alpha-androstane-17-one
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 3alpha,11beta-Dihydroxy-5beta-androstane-17-one
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Compound: 3alpha,17alpha-dihydroxy-5beta-pregnan-20-one
SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
Compound: 3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Compound: 3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3beta-Hydroxypregn-5-ene
SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 4',5,6,7-tetramethoxyflavone
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1
Compound: 4',6-dihydroxyflavone
SMILES: Oc1ccc(cc1)-c1cc(=O)c2cc(O)ccc2o1
Compound: cartap
SMILES: CN(C)C(CSC(N)=O)CSC(N)=O
Compound: 4'-hydroxychalcone
SMILES: Oc1ccc(cc1)C(=O)\C=C\c1ccccc1
Compound: 4'-hydroxyflavanone
SMILES: Oc1ccc(cc1)C1CC(=O)c2ccccc2O1
Compound: 4,3',5'-Trichloro-4'-biphenol
SMILES: Oc1c(Cl)cc(cc1Cl)-c1ccc(Cl)cc1
Compound: biphenyl-4,4'-dithiol
SMILES: C1=C(C=CC(C2=CC=C(C=C2)S)=C1)S
Compound: 4,4'-dichlorobiphenyl
SMILES: Clc1ccc(cc1)-c1ccc(Cl)cc1
Compound: 4,4'-Dihydroxybenzophenone
SMILES: Oc1ccc(cc1)C(=O)c1ccc(O)cc1
Compound: 4,4'-Dihydroxybibenzyl
SMILES: Oc1ccc(CCc2ccc(O)cc2)cc1
Compound: biphenyl-4,4'-diol
SMILES: C1=C(C=CC(C2=CC=C(C=C2)O)=C1)O
Compound: stilbene-4,4'-diol
SMILES: [H]C(=C([H])c1ccc(O)cc1)c1ccc(O)cc1
Compound: 4,4'-Methylenebis(2,6-di-tert-butylphenol)
SMILES: CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C
Compound: carteolol
SMILES: CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12
Compound: 4,4'-Methylenebis(N,N-dimethylaniline)
SMILES: CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1
Compound: 4,4'-sulfonyldiphenol
SMILES: Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1
Compound: 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol
SMILES: O=c1[nH]oc2CNCCc12
Compound: 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C(O)c2cccc3ccc4c5ccccc5cc1c4c23)C(=O)NCC(O)=O)C(O)=O
Compound: 4,5alpha-Dihydro-2-(hydroxymethylene)testosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(C[C@]34C)=C/O)[C@@H]1CC[C@@H]2O
Compound: 4-(1-benzofuran-2-yl)pyridine
SMILES: c1ccc2oc(cc2c1)-c1ccncc1
Compound: 4-(2-Phenylethyl)phenol
SMILES: Oc1ccc(CCc2ccccc2)cc1
Compound: 4-(3,5-Diphenylcyclohexyl)phenol
SMILES: Oc1ccc(cc1)C1CC(CC(C1)c1ccccc1)c1ccccc1
Compound: carteolol hydrochloride
SMILES: [Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12
Compound: monobenzone
SMILES: OC1=CC=C(OCC2=CC=CC=C2)C=C1
Compound: 4-(N-Maleimido)benzyltrimethylammonium iodide
SMILES: [I-].C[N+](C)(C)Cc1ccc(cc1)N1C(=O)C=CC1=O
Compound: 4-(N-Maleimido)phenyltrimethylammonium iodide
SMILES: [I-].C[N+](C)(C)c1ccc(cc1)N1C(=O)C=CC1=O
Compound: 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid
SMILES: CC(=O)Nc1ccc(\C=C\c2ccc(cc2S(O)(=O)=O)N=C=S)c(c1)S(O)(=O)=O
Compound: 4-Aminophenyl ether
SMILES: Nc1ccc(Oc2ccc(N)cc2)cc1
Compound: 4-aminopyridine
SMILES: Nc1ccncc1
Compound: 4-Androstenediol
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 4-Bromo-3,5-cyclohexadiene-1,2-dione
SMILES: BrC1=CC(=O)C(=O)C=C1
Compound: 4-Bromocatechol
SMILES: Oc1ccc(Br)cc1O
Compound: Carthamone
SMILES: OC[C@H]1O[C@@H](OC2=C(C(=O)\C=C\c3ccc(O)cc3)C(=O)C=C(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 4-Bromophenol-2,3-epoxide
SMILES: OC1=CC=C(Br)C2OC12
Compound: (4-bromophenyl)thiourea
SMILES: NC(=S)Nc1ccc(Br)cc1
Compound: 4-Butoxyphenol
SMILES: CCCCOc1ccc(O)cc1
Compound: 4-chloro-3,5-dimethylphenol
SMILES: Cc1cc(O)cc(C)c1Cl
Compound: 4-Chloro-4'-biphenylol
SMILES: Oc1ccc(cc1)-c1ccc(Cl)cc1
Compound: 4-chloro-m-cresol
SMILES: C1=C(C=CC(=C1C)Cl)O
Compound: 4-chlorochalcone
SMILES: Clc1ccc(\C=C\C(=O)c2ccccc2)cc1
Compound: 4-Chloronitrobenzene
SMILES: [O-][N+](=O)c1ccc(Cl)cc1
Compound: carvacrol
SMILES: CC(C)c1ccc(C)c(O)c1
Compound: 4-Chloroprogesterone
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 4-Chlorotoluene
SMILES: Cc1ccc(Cl)cc1
Compound: 4-Dodecylphenol
SMILES: CCCCCCCCCCCCc1ccc(O)cc1
Compound: 4-ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin
SMILES: CCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12
Compound: 4-Heptyloxybenzoic acid
SMILES: CCCCCCCOc1ccc(cc1)C(O)=O
Compound: 4-Heptyloxyphenol
SMILES: CCCCCCCOc1ccc(O)cc1
Compound: 4-Hexyloxyphenol
SMILES: CCCCCCOc1ccc(O)cc1
Compound: carvedilol
SMILES: COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
Compound: 4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl
SMILES: Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl
Compound: 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl
SMILES: Oc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl
Compound: 4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl
SMILES: Oc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl
Compound: 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl
SMILES: Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl
Compound: 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl
SMILES: Oc1c(Cl)cc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl
Compound: 4-Hydroxy-3,5-dichlorobiphenyl
SMILES: Oc1c(Cl)cc(cc1Cl)-c1ccccc1
Compound: 4-Hydroxybenzo[a]pyrene
SMILES: Oc1cc2cc3ccccc3c3ccc4cccc1c4c23
Compound: 4-Hydroxybenzophenone
SMILES: Oc1ccc(cc1)C(=O)c1ccccc1
Compound: biphenyl-4-ol
SMILES: C1=C(C=CC(C2=CC=CC=C2)=C1)O
Compound: 4-hydroxychalcone
SMILES: Oc1ccc(\C=C\C(=O)c2ccccc2)cc1
Compound: 4-Isopentylphenol
SMILES: CC(C)CCc1ccc(O)cc1
Compound: 4-Isopropyl-3-methylphenol
SMILES: CC(C)c1ccc(O)cc1C
Compound: caryoptin
SMILES: C[C@H]1C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@]1(C)[C@H]1C[C@@H]2C=CO[C@@H]2O1
Compound: 4-octylphenol
SMILES: CCCCCCCCc1ccc(O)cc1
Compound: 4-PIOL
SMILES: O=c1cc(o[nH]1)C1CCNCC1
Compound: 4-Propylphenol
SMILES: CCCc1ccc(O)cc1
Compound: toluene-4-sulfonamide
SMILES: Cc1ccc(cc1)S(N)(=O)=O
Compound: 4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol
SMILES: COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1
Compound: 4-n-Butylphenol
SMILES: CCCCc1ccc(O)cc1
Compound: 4-n-Heptylphenol
SMILES: CCCCCCCc1ccc(O)cc1
Compound: 4-n-Hexylphenol
SMILES: CCCCCCc1ccc(O)cc1
Compound: 4-nonylphenol
SMILES: CCCCCCCCCc1ccc(O)cc1
Compound: 4-n-Pentylphenol
SMILES: CCCCCc1ccc(O)cc1
Compound: 4-sec-Butylphenol
SMILES: CCC(C)c1ccc(O)cc1
Compound: 4-t-Butylbenzoic acid
SMILES: CC(C)(C)c1ccc(cc1)C(O)=O
Compound: 4-tert-butylphenol
SMILES: CC(C)(C)c1ccc(O)cc1
Compound: 4-tert-Octylphenol
SMILES: CC(C)(C)CC(C)(C)c1ccc(O)cc1
Compound: (Z,Z,Z)-octadeca-4,7,10-trienenitrile
SMILES: CCCCCCC\C=C/C\C=C/C\C=C/CCC#N
Compound: 5,6,7,8-tetrahydro-2-naphthoic acid
SMILES: OC(=O)c1ccc2CCCCc2c1
Compound: 5,6,7,8-tetrahydro-2-naphthol
SMILES: Oc1ccc2CCCCc2c1
Compound: Cascarillin
SMILES: C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@]1(C[C@@H](O)c1ccoc1)C=O)OC(C)=O
Compound: 5,6-EET
SMILES: CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O
Compound: 5-Androstene-3beta,16alpha-diol
SMILES: C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
Compound: 5-Carboxy-2-pentenoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O
Compound: 5-diazouracil
SMILES: O=C1NC(=O)C(C=N1)=N#N
Compound: 5-Hydroxy-2-acetamidofluorene
SMILES: CC(=O)Nc1ccc-2c(Cc3cccc(O)c-23)c1
Compound: 5-Hydroxybenzo[a]pyrene
SMILES: Oc1cc2cccc3ccc4c5ccccc5cc1c4c23
Compound: 5-Nitro-2-(3-phenylpropylamino)benzoic acid
SMILES: OC(=O)c1cc(ccc1NCCCc1ccccc1)N(=O)=O
Compound: 5-Nitro-2-furfuryl methyl ether
SMILES: COCc1ccc(o1)[N+]([O-])=O
Compound: 5-Nitrofurfural
SMILES: [O-][N+](=O)c1ccc(C=O)o1
Compound: Cascaroside A
SMILES: OC[C@H]1O[C@@H](Oc2cccc3[C@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 5-alpha-THDOC
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Compound: 5alpha-Androstan-17beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 5alpha-Androstane-3,11,17-trione
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 5beta-Pregnane-3alpha,17alpha,20alpha-triol
SMILES: C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 6-(Pentylthio)-1H-purine
SMILES: CCCCCSc1ncnc2nc[nH]c12
Compound: 6-bromo-2-naphthol
SMILES: C=1C(=CC2=C(C1)C=C(C=C2)O)Br
Compound: 6-chloro-3,5-diaminopyrazine-3-carboxamide
SMILES: CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N
Compound: 6-Cyano-7-nitroquinoxaline-2,3-dione
SMILES: [O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C#N
Compound: 6-Ethylthiopurine
SMILES: CCSc1ncnc2nc[nH]c12
Compound: Caseadine
SMILES: COc1ccc2CCN3Cc4cc(OC)c(OC)cc4C[C@H]3c2c1O
Compound: 6-Hydroxybenzo[a]pyrene
SMILES: Oc1c2ccccc2c2ccc3cccc4ccc1c2c34
Compound: 6-hydroxyflavanone
SMILES: Oc1ccc2OC(CC(=O)c2c1)c1ccccc1
Compound: 6-Hydroxyflavone
SMILES: Oc1ccc2oc(cc(=O)c2c1)-c1ccccc1
Compound: 6alpha-Chloro-17-acetoxyprogesterone
SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
Compound: 6alpha-Fluoroprednisolone
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Compound: 6alpha-Methylpregn-4-ene-3,11,20-trione
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC(=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12
Compound: 6alpha-Methylprogesterone
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Compound: 6beta-hydroxytestosterone
SMILES: [H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
Compound: 7,10,13,16-Docosatetraenoylethanolamine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCO
Compound: 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(O)=O)C(O)=O
Compound: 7-ethoxyresorufin
SMILES: CCOc1ccc2nc3ccc(=O)cc3oc2c1
Compound: 7-Hydroxy-2-acetamidofluorene
SMILES: CC(=O)Nc1ccc-2c(Cc3cc(O)ccc-23)c1
Compound: 7-Hydroxybenzo[a]pyrene
SMILES: Oc1cccc2c1cc1ccc3cccc4ccc2c1c34
Compound: 7-hydroxyflavanone
SMILES: Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1
Compound: 8(R)-HETE
SMILES: CCCCC\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC(O)=O
Compound: 8(R)-HPODE
SMILES: CCCCC\C=C/C\C=C/[C@@H](CCCCCCC(O)=O)OO
Compound: 8(S)-HETE
SMILES: CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC(O)=O
Compound: 8(S)-HPETE
SMILES: CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(O)=O)OO
Compound: (Z,Z,Z)-icosa-8,11,14-trienoylethanolamide
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO
Compound: 8,9-EET
SMILES: CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O
Compound: 8-(5-hexylfuran-2-yl)octanoic acid
SMILES: CCCCCCc1ccc(CCCCCCCC(O)=O)o1
Compound: 8-Hydroxybenzo[a]pyrene
SMILES: Oc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
Compound: 9(10)-EpOME
SMILES: CCCCC\C=C/CC1OC1CCCCCCCC(O)=O
Compound: 9(S)-HETE
SMILES: CCCCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC(O)=O
Compound: 9(S)-HODE
SMILES: CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O
Compound: 9(S)-HPETE
SMILES: CCCCC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/CCCC(O)=O
Compound: 9(S)-HPODE
SMILES: CCCCC\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO
Compound: 9,10,13-TriHOME
SMILES: C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O
Compound: Cashmiradelphine
SMILES: [C@@]123[C@]4([C@](CN(C1[C@]([C@]5(C[C@@H]([C@]6(C[C@@]2([C@@]5([C@H]6OC)[H])[H])[H])OC)O)(O)[C@H]4OC)CC)(CC[C@@H]3OC)COC(C7=C(NC(CCC(OC)=O)=O)C=CC=C7)=O)[H]
Compound: 9,10-12,13-Diepoxyoctadecanoate
SMILES: CCCCCC1OC1CC1OC1CCCCCCCC(O)=O
Compound: dihydroergocornine mesylate
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
Compound: 9,10-Dihydroxy-12,13-epoxyoctadecanoate
SMILES: CCCCCC1OC1CC(O)C(O)CCCCCCCC(O)=O
Compound: 9,10-Epoxy-13-hydroxy-11-octadecenoate
SMILES: CCCCCC(O)\C=C\C1OC1CCCCCCCC(O)=O
Compound: 8-epi-prostaglandin F2alpha
SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(O)=O)O
Compound: pinellic acid
SMILES: CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(O)=O
Compound: 9-anthroic acid
SMILES: OC(=O)c1c2ccccc2cc2ccccc12
Compound: 9-Chloro-10-hydroxyhexadecanoic acid
SMILES: CCCCCCC(O)C(Cl)CCCCCCCC(O)=O
Compound: 9-Fluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione
SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
Compound: Casimiroedine
SMILES: CN(CCc1cn(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\C=C\c1ccccc1
Compound: 9-Fluoro-17-methyl-11-oxotestosterone
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C
Compound: 9-Fluoroprednisolone
SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Compound: 9-Hydroxybenzo[a]pyrene
SMILES: Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45
Compound: 9-Hydroxybenzo[a]pyrene-4,5-oxide
SMILES: Oc1ccc2cc3C4OC4c4cccc5ccc(c2c1)c3c45
Compound: 9-Methyl-7-bromoeudistomin D
SMILES: Cn1c2cnccc2c2c(Br)c(O)c(Br)cc12
Compound: 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione
SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
Compound: 9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
Compound: 9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12
Compound: 9alpha-Fluoro-6alpha-methylprednisolone 21-acetate
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
Compound: Casimiroin
SMILES: COc1cc(=O)n(C)c2c3OCOc3ccc12
Compound: acephate
SMILES: COP(=O)(NC(C)=O)SC
Compound: Acetrizoic acid
SMILES: CC(=O)Nc1c(I)cc(I)c(C(O)=O)c1I
Compound: Acetyleugenol
SMILES: COc1cc(CC=C)ccc1OC(C)=O
Compound: Acotiamide
SMILES: COc1cc(O)c(cc1OC)C(=O)Nc1nc(cs1)C(=O)NCCN(C(C)C)C(C)C
Compound: Adenophostin A
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]2O)[C@H]1OP(O)(O)=O
Compound: Adenophostin B
SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Compound: adipoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O
Compound: Allenolic acid
SMILES: OC(=O)CCc1ccc2cc(O)ccc2c1
Compound: cassaidine
SMILES: [C@]12([C@](C([C@@H](O)CC1)(C)C)(C[C@H](O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C
Compound: Allocain-S
SMILES: CCN(CC)C(C)C(OC(=O)c1ccccc1)c1ccccc1
Compound: Alphaxolone
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Compound: Alprostadil alfadex
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
Compound: Amaranth
SMILES: [Na+].[Na+].[Na+].Oc1c(cc2cc(ccc2c1\N=N\c1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O