MonarchInit/C3PO huggingface dataset:
Compound: phytane
SMILES: CCC(C)CCCC(C)CCCC(C)CCCC(C)C
Compound: (25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)CO
Compound: (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)CO
Compound: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
SMILES: [H]C(=O)[C@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
SMILES: [H]C(=O)[C@@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: isovalerate
SMILES: CC(C)CC([O-])=O
Compound: isobutyraldehyde
SMILES: [H]C(=O)C(C)C
Compound: isobutyrate
SMILES: CC(C)C([O-])=O
Compound: 2-methylbutan-1-ol
SMILES: CCC(C)CO
Compound: 2-methylbutyrate
SMILES: CCC(C)C([O-])=O
Compound: clavulanic acid
SMILES: [H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO
Compound: demethylsulochrin
SMILES: COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O
Compound: 3-phenylcyclohexa-3,5-diene-1,2-diol
SMILES: OC1C=CC=C(C1O)c1ccccc1
Compound: Ethyl cinnamate
SMILES: CCOC(=O)\C=C\c1ccccc1
Compound: L-2,4-diaminobutyric acid
SMILES: NCC[C@H](N)C(O)=O
Compound: cyclohex-3-enone
SMILES: O=C1CCC=CC1
Compound: 7,8-dihydroneopterin 3'-phosphate
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: 5-O-phosphono-beta-D-ribofuranosyl diphosphate
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O
Compound: 5-O-phosphono-D-ribofuranosyl diphosphate
SMILES: O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O
Compound: N(2)-succinyl-L-glutamic acid
SMILES: OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O
Compound: 1,1'-azobis(N,N-dimethylformamide)
SMILES: CN(C)C(=O)N=NC(=O)N(C)C
Compound: ethyl (2E,4Z)-deca-2,4-dienoate
SMILES: C(=C/C=C\CCCCC)\C(OCC)=O
Compound: (E)-1,1'-azobis(N,N-dimethylformamide)
SMILES: CN(C)C(=O)\N=N\C(=O)N(C)C
Compound: (Z)-1,1'-azobis(N,N-dimethylformamide)
SMILES: CN(C)C(=O)\N=N/C(=O)N(C)C
Compound: trans-chalcone
SMILES: O=C(\C=C\c1ccccc1)c1ccccc1
Compound: cis-chalcone
SMILES: O=C(c1ccccc1)\C=C/c1ccccc1
Compound: trans-2',3,4,4',6'-pentahydroxychalcone
SMILES: Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1
Compound: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid
SMILES: O[C@H]1C=CC=C([C@@H]1O)C(O)=O
Compound: (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid
SMILES: O[C@@H]1C=CC=C([C@H]1O)C(O)=O
Compound: montelukast nitrile
SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Compound: 3-nitroanisole
SMILES: COc1cccc(c1)[N+]([O-])=O
Compound: 4-methoxy-2-nitroaniline
SMILES: COc1ccc(N)c(c1)[N+]([O-])=O
Compound: 2-methoxy-5-nitroaniline
SMILES: COc1ccc(cc1N)[N+]([O-])=O
Compound: acetohydrazonic acid
SMILES: C\C(O)=N\N
Compound: acetoxysulfonic acid
SMILES: CC(=O)OS(O)(=O)=O
Compound: quinolin-7-ol
SMILES: Oc1ccc2cccnc2c1
Compound: quinolin-8-ol
SMILES: Oc1cccc2cccnc12
Compound: 4-methylquinoline
SMILES: Cc1ccnc2ccccc12
Compound: 8-methylquinoline
SMILES: Cc1cccc2cccnc12
Compound: 8-chloroquinoline
SMILES: Clc1cccc2cccnc12
Compound: 4-methylquinolin-2(1H)-one
SMILES: Cc1cc(=O)[nH]c2ccccc12
Compound: 7-hydroxyquinolin-2(1H)-one
SMILES: Oc1ccc2ccc(=O)[nH]c2c1
Compound: 8-hydroxyquinolin-2(1H)-one
SMILES: Oc1cccc2ccc(=O)[nH]c12
Compound: 8-methylquinolin-2(1H)-one
SMILES: Cc1cccc2ccc(=O)[nH]c12
Compound: 8-chloroquinolin-2(1H)-one
SMILES: Clc1cccc2ccc(=O)[nH]c12
Compound: 7-methylxanthine
SMILES: Cn1cnc2[nH]c(=O)[nH]c(=O)c12
Compound: quinolin-5-ol
SMILES: Oc1cccc2ncccc12
Compound: quinolin-6-ol
SMILES: Oc1ccc2ncccc2c1
Compound: 5-hydroxyquinolin-2(1H)-one
SMILES: Oc1cccc2[nH]c(=O)ccc12
Compound: 6-hydroxyquinolin-2(1H)-one
SMILES: Oc1ccc2[nH]c(=O)ccc2c1
Compound: hexaaquairon(1+)
SMILES: [H][O]([H])[Fe+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]
Compound: 4-hydroxyphenylacetate
SMILES: Oc1ccc(CC([O-])=O)cc1
Compound: (+)-Tetrandrine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Compound: 2-phenylethanol
SMILES: OCCc1ccccc1
Compound: N-acetyl-L-citrulline
SMILES: CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O
Compound: 4-phospho-D-erythronic acid
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O
Compound: N-acetyl-LL-2,6-diaminopimelic acid
SMILES: CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O
Compound: deferasirox
SMILES: OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O
Compound: N-acetylcitrulline
SMILES: CC(=O)NC(CCCNC(N)=O)C(O)=O
Compound: D-citrulline
SMILES: N[C@H](CCCNC(N)=O)C(O)=O
Compound: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILES: CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O
Compound: (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILES: CC1=C[C@@H](O)[C@@](O)(C=C1)C(O)=O
Compound: esculetin
SMILES: Oc1cc2ccc(=O)oc2cc1O
Compound: Ethylketocyclazocine
SMILES: CC[C@@]12CCN(CC3CC3)[C@@H](C1C)C(=O)c1ccc(O)cc21
Compound: aspartic 1-amide
SMILES: NC(CC(O)=O)C(N)=O
Compound: D-aspartic 1-amide
SMILES: N[C@H](CC(O)=O)C(N)=O
Compound: (2R)-2-hydroxy-3-oxosuccinic acid
SMILES: O[C@@H](C(O)=O)C(=O)C(O)=O
Compound: (2S)-2-hydroxy-3-oxosuccinic acid
SMILES: O[C@H](C(O)=O)C(=O)C(O)=O
Compound: (S)-1-piperideine-6-carboxylic acid
SMILES: [H][C@]1(CCCC=N1)C(O)=O
Compound: 1-piperideine-6-carboxylic acid
SMILES: OC(=O)C1CCCC=N1
Compound: 3-(methylthio)propionate
SMILES: CSCCC([O-])=O
Compound: 3-methylthiopropanal
SMILES: CSCCC=O
Compound: Ethylmorphine
SMILES: CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
Compound: beta-neuraminic acid
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-neuraminic acid
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO
Compound: N-acetyl-alpha-neuraminic acid
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: N-hydroxyacetimidic acid
SMILES: CC(O)=NO
Compound: 17alpha-ethynylestradiol
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21
Compound: (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid
SMILES: OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O
Compound: L-methionine (S)-S-oxide
SMILES: OC(=O)[C@@H](N)CC[S@@](=O)C
Compound: L-methionine (R)-S-oxide
SMILES: OC(=O)[C@@H](N)CC[S@](=O)C
Compound: methionine S-oxide
SMILES: CS(=O)CCC(N)C(O)=O
Compound: D-methionine S-oxide
SMILES: CS(=O)CC[C@@H](N)C(O)=O
Compound: D-methionine (R)-S-oxide
SMILES: C[S@@](=O)CC[C@@H](N)C(O)=O
Compound: D-methionine (S)-S-oxide
SMILES: C[S@](=O)CC[C@@H](N)C(O)=O
Compound: 3-dehydro-L-gulonic acid 6-phosphate
SMILES: O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O
Compound: etidocaine
SMILES: CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
Compound: ezetimibe
SMILES: [H][C@]1(CC[C@H](O)c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]1([H])c1ccc(O)cc1
Compound: bismuthanuide
SMILES: [H][Bi-]([H])([H])[H]
Compound: 3-nitropropan-1-ol
SMILES: OCCC[N+]([O-])=O
Compound: (-)-germacrene D
SMILES: CC(C)[C@@H]1CC\C(C)=C\CCC(=C)\C=C\1
Compound: germacrene D
SMILES: CC(C)C1CC\C(C)=C\CCC(=C)\C=C\1
Compound: (+)-germacrene D
SMILES: CC(C)[C@H]1CC\C(C)=C\CCC(=C)\C=C\1
Compound: 3-oxo-3-ureidopropanoic acid
SMILES: NC(=O)NC(=O)CC(O)=O
Compound: Etidocaine hydrochloride
SMILES: C1(NC(C(N(CCC)CC)CC)=O)=C(C=CC=C1C)C.Cl
Compound: ureidoglycolic acid
SMILES: NC(=O)NC(O)C(O)=O
Compound: 5,7-dihydro-1H-purine-2,6,8(9H)-trione
SMILES: O=C1NC2C(=O)NC(=O)N=C2N1
Compound: N-carbamoylvaline
SMILES: CC(C)C(NC(N)=O)C(O)=O
Compound: N-carbamoyl-L-valine
SMILES: CC(C)[C@H](NC(N)=O)C(O)=O
Compound: 4-phospho-L-erythronic acid
SMILES: O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O
Compound: (all-E)-deca-2,4,6,8-tetraenedioic acid
SMILES: OC(=O)\C=C\C=C\C=C\C=C\C(O)=O
Compound: L-erythronic acid
SMILES: OC[C@H](O)[C@H](O)C(O)=O
Compound: D-threonic acid
SMILES: OC[C@@H](O)[C@H](O)C(O)=O
Compound: etidronate disodium
SMILES: [Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O
Compound: 2,3,4-trihydroxybutanoic acid
SMILES: OCC(O)C(O)C(O)=O
Compound: 4-phospho-D-threonic acid
SMILES: O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O
Compound: etidronic acid
SMILES: CC(O)(P(O)(O)=O)P(O)(O)=O
Compound: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid
SMILES: [H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O
Compound: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid
SMILES: [H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O
Compound: (R)-2,3-dihydroxy-3-methylbutanoate
SMILES: CC(C)(O)[C@@H](O)C([O-])=O
Compound: beta-propiolactone
SMILES: O=C1CCO1
Compound: 2-formylglutaric acid
SMILES: [H]C(=O)C(CCC(O)=O)C(O)=O
Compound: (S)-2-hydroxymethylglutaric acid
SMILES: OC[C@H](CCC(O)=O)C(O)=O
Compound: 2-hydroxymethylglutaric acid
SMILES: OCC(CCC(O)=O)C(O)=O
Compound: (R)-2-hydroxymethylglutaric acid
SMILES: OC[C@@H](CCC(O)=O)C(O)=O
Compound: marmesin
SMILES: CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1
Compound: 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid
SMILES: NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O
Compound: CDP-choline(1+)
SMILES: C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: 2,6-dihydroxynicotinic acid
SMILES: OC(=O)c1ccc(O)nc1O
Compound: didanosine
SMILES: OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O
Compound: D-tagatofuranose
SMILES: OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O
Compound: beta-D-tagatofuranose
SMILES: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O
Compound: etodolac
SMILES: CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
Compound: alpha-D-tagatofuranose
SMILES: OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O
Compound: alpha-D-tagatopyranose
SMILES: OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-tagatopyranose
SMILES: OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
Compound: keto-D-tagatose 1,6-bisphosphate
SMILES: C(C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)=O)OP(=O)(O)O
Compound: 3-aminoisobutyrate
SMILES: CC(CN)C([O-])=O
Compound: (R)-3-aminoisobutyrate
SMILES: C[C@H](CN)C([O-])=O
Compound: (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILES: CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
Compound: methyl(phenyl)malonic acid
SMILES: CC(C(O)=O)(C(O)=O)c1ccccc1
Compound: etomidate
SMILES: CCOC(=O)c1cncn1[C@H](C)c1ccccc1
Compound: adenosylcobalamin 5'-phosphate
SMILES: [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
Compound: N-(3,4-dichlorophenyl)malonamic acid
SMILES: OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: malonamate
SMILES: NC(=O)CC([O-])=O
Compound: thiamine hydrochloride
SMILES: C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl
Compound: thiamine(2+)
SMILES: Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1
Compound: dopachrome
SMILES: OC(=O)C1CC2=CC(=O)C(=O)C=C2N1
Compound: D-dopachrome
SMILES: [H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O
Compound: etoposide
SMILES: [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O
Compound: etorphine
SMILES: [H][C@@]1(C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5)[C@](C)(O)CCC
Compound: N-(beta-D-glucosyl)nicotinic acid
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O
Compound: N-(beta-D-glucosyl)nicotinate
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O
Compound: 2-deoxy-2-fluoro-D-glucopyranose
SMILES: OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-2-fluoro-beta-D-glucose
SMILES: OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O
Compound: etretinate
SMILES: CCOC(=O)\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(OC)c(C)c1C
Compound: 2-deoxy-2-((18)F)fluoro-D-glucopyranose
SMILES: [H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-2-((18)F)fluoro-beta-D-glucose
SMILES: [H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-2-fluoro-alpha-D-glucose
SMILES: OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-2-fluoro-aldehydo-D-glucose
SMILES: [H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: 2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose
SMILES: [H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO
Compound: Eucommin A
SMILES: COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
Compound: 2-deoxy-2-fluorohexopyranose
SMILES: OCC1OC(O)C(F)C(O)C1O
Compound: 2-deoxy-2-fluoro-D-galactopyranose
SMILES: OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O
Compound: 2-deoxy-2-fluoro-alpha-D-galactose
SMILES: OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O
Compound: 2-deoxy-2-fluoro-beta-D-galactose
SMILES: OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O
Compound: 2-deoxy-2-fluoro-D-mannopyranose
SMILES: OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-2-fluoro-alpha-D-mannose
SMILES: OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O
Compound: Eudesobovatol A
SMILES: CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(Oc3cc(CC=C)cc(Oc4ccc(CC=C)cc4)c3O)[C@@H]2C1
Compound: (R)-alpha-campholenaldehyde
SMILES: [H]C(=O)C[C@H]1CC=C(C)C1(C)C
Compound: 2-deoxy-2-((18)F)fluoro-D-mannopyranose
SMILES: [H][C@@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-2-fluoro-beta-D-mannose
SMILES: OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-2-((18)F)fluoro-D-galactopyranose
SMILES: [H][C@]1([18F])C(O)O[C@H](CO)[C@H](O)[C@@H]1O
Compound: 1,5,5-trimethylcyclopentene
SMILES: CC1=CCCC1(C)C
Compound: (6S)-vomifoliol
SMILES: CC(O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C
Compound: (6S,9S)-vomifoliol
SMILES: C[C@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C
Compound: eugeniin
SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: (6R,9S)-vomifoliol
SMILES: C[C@H](O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C
Compound: (6R)-vomifoliol
SMILES: CC(O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C
Compound: (6R,9R)-vomifoliol
SMILES: C[C@@H](O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C
Compound: 6-fluoro-L-dopa
SMILES: N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O
Compound: (6S,9R)-vomifoliol
SMILES: C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C
Compound: montelukast(1-)
SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Compound: 6-((18)F)fluoro-L-dopa
SMILES: N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O
Compound: dopa
SMILES: NC(Cc1ccc(O)c(O)c1)C(O)=O
Compound: D-dopa
SMILES: N[C@H](Cc1ccc(O)c(O)c1)C(O)=O
Compound: eugenol
SMILES: COC1=CC(CC=C)=CC=C1O
Compound: 2-hydroxy-3-methylhexadecanoyl-CoA
SMILES: CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: 2-hydroxy-3-methylhexadecanoic acid
SMILES: CCCCCCCCCCCCCC(C)C(O)C(O)=O
Compound: (6R)-dehydrovomifoliol
SMILES: CC(=O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C
Compound: 2,3-dihydroxy-2,3-dihydrobenzoyl-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)C1=CC=CC(O)C1O
Compound: cis-3,4-didehydroadipoyl-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)C\C=C/CC(O)=O
Compound: O-methyleugenol
SMILES: COc1ccc(CC=C)cc1OC
Compound: cis-3,4-didehydroadipoyl-CoA semialdehyde
SMILES: [H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (R)-1,2-didecanoylglycerol
SMILES: CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC
Compound: 1,5-anhydro-D-mannitol
SMILES: OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
Compound: (-)-abscisic aldehyde
SMILES: [H]C(=O)\C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C
Compound: pristanal
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C=O
Compound: Euglobal-Ia1
SMILES: CC(C)C[C@@H]1[C@H]2CC(C=C[C@@]2(C)Oc2c(C=O)c(O)c(C=O)c(O)c12)C(C)C
Compound: 2-methylpentadecanal
SMILES: [H]C(=O)C(C)CCCCCCCCCCCCC
Compound: momilactone A
SMILES: [H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]
Compound: 3-(1-carboxyvinyloxy)anthranilic acid
SMILES: Nc1c(OC(=C)C(O)=O)cccc1C(O)=O
Compound: 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide
SMILES: [H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]
Compound: 2-amino-2-deoxyisochorismic acid
SMILES: N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
Compound: 2-O-sinapoyl-D-glucaric acid
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O
Compound: rabeprazole(1-)
SMILES: COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C
Compound: Eupachlorin
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: torcetrapib
SMILES: CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F
Compound: (+)-guaia-6,9-diene
SMILES: [H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C
Compound: (1xi,4xi,5xi)-guaia-6,9-diene
SMILES: CC(C)C1=CC2C(C)CCC2C(C)=CC1
Compound: (-)-guaia-6,9-diene
SMILES: [H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C
Compound: (R)-beta-himachalene
SMILES: [H][C@]12C=C(C)CCC1=C(C)CCCC2(C)C
Compound: Eupachlorin acetate
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: beta-himachalene
SMILES: CC1=CC2C(CC1)=C(C)CCCC2(C)C
Compound: syringaresinol
SMILES: COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1
Compound: (-)-syringaresinol
SMILES: [H][C@@]12CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O)c(OC)c1
Compound: (S)-beta-himachalene
SMILES: [H][C@@]12C=C(C)CCC1=C(C)CCCC2(C)C
Compound: alpha-himachalene
SMILES: CC1=CC2C(CC1)C(=C)CCCC2(C)C
Compound: (1R,6S)-alpha-himachalene
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C
Compound: (1S,6R)-alpha-himachalene
SMILES: [H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C
Compound: Eupachloroxin
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: (1R,6R)-alpha-himachalene
SMILES: [H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C
Compound: (1S,6S)-alpha-himachalene
SMILES: [H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C
Compound: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid
SMILES: OC(=O)C(=O)\C=C/c1ccccc1C(O)=O
Compound: 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid
SMILES: [H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O
Compound: gamma-himachalene
SMILES: CC1=CC2C(CC1)C(C)=CCCC2(C)C
Compound: (1S,6S)-gamma-himachalene
SMILES: [H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C
Compound: (1R,6S)-gamma-himachalene
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C
Compound: (1S,6R)-gamma-himachalene
SMILES: [H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C
Compound: Eupacunin
SMILES: C\C=C(\C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: (1R,6R)-gamma-himachalene
SMILES: [H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C
Compound: sibirene
SMILES: CC(C)C1=CC2C(=C)CCCC2(C)CC1
Compound: 5alpha,10beta-sibirene
SMILES: [H][C@@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C
Compound: 5beta,10alpha-sibirene
SMILES: [H][C@]12C=C(CC[C@]1(C)CCCC2=C)C(C)C
Compound: 5beta,10beta-sibirene
SMILES: [H][C@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C
Compound: gamma-bisabolene
SMILES: CC(C)=CCCC(C)=C1CCC(C)=CC1
Compound: (Z)-gamma-bisabolene
SMILES: CC(C)=CCC\C(C)=C1\CCC(C)=CC1
Compound: (E)-gamma-bisabolene
SMILES: CC(C)=CCC\C(C)=C1/CCC(C)=CC1
Compound: Eupacunolin
SMILES: C\C=C(\C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: alpha-bisabolene
SMILES: CC(C)=CCC=C(C)C1CCC(C)=CC1
Compound: (Z)-alpha-bisabolene
SMILES: CC(C)=CC\C=C(\C)C1CCC(C)=CC1
Compound: (E)-alpha-bisabolene
SMILES: CC(C)=CC\C=C(/C)C1CCC(C)=CC1
Compound: (E,R)-alpha-bisabolene
SMILES: [H][C@]1(CCC(C)=CC1)C(\C)=C\CC=C(C)C
Compound: (E,S)-alpha-bisabolene
SMILES: [H][C@@]1(CCC(C)=CC1)C(\C)=C\CC=C(C)C
Compound: (R,Z)-alpha-bisabolene
SMILES: [H][C@]1(CCC(C)=CC1)C(\C)=C/CC=C(C)C
Compound: (S,Z)-alpha-bisabolene
SMILES: [H][C@@]1(CCC(C)=CC1)C(\C)=C/CC=C(C)C
Compound: beta-bisabolene
SMILES: CC(C)=CCCC(=C)C1CCC(C)=CC1
Compound: Eupacunoxin
SMILES: C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: gamma-ionone
SMILES: CC(=O)\C=C\C1C(=C)CCCC1(C)C
Compound: (-)-gamma-ionone
SMILES: CC(=O)\C=C\[C@H]1C(=C)CCCC1(C)C
Compound: 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one
SMILES: CSCCC(=O)C(\O)=C\O
Compound: (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid
SMILES: CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O
Compound: (S,S)-9,10-dihydroxyoctadecanoic acid
SMILES: C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)(O)=O
Compound: N-(6-aminohexanoyl)-6-aminohexanoic acid
SMILES: NCCCCCC(=O)NCCCCCC(O)=O
Compound: (S)-2-acetyl-2-hydroxybutanoate
SMILES: CC[C@](O)(C(C)=O)C([O-])=O
Compound: (R)-3-hydroxy-3-methyl-2-oxopentanoate
SMILES: CC[C@@](C)(O)C(=O)C([O-])=O
Compound: (2R,3R)-2,3-dihydroxy-3-methylpentanoate
SMILES: CC[C@@](C)(O)[C@@H](O)C([O-])=O
Compound: (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid
SMILES: CCC[C@H](N[C@H](C)C(O)=O)C(O)=O
Compound: Eupaformonin
SMILES: CC(=O)O[C@@H]1C\C=C(C)\C[C@@H](O)[C@@H]2[C@H](OC(=O)C2=C)\C=C1\C
Compound: 4-(L-gamma-glutamylamino)butanoic acid
SMILES: N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O
Compound: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-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)C1=CC(O)CC=C1
Compound: cyclohexa-1,5-diene-1-carboxylic acid
SMILES: OC(=O)C1=CCCC=C1
Compound: (S)-beta-bisabolene
SMILES: [H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C
Compound: 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid
SMILES: CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O
Compound: (R)-beta-bisabolene
SMILES: [H][C@]1(CCC(C)=CC1)C(=C)CCC=C(C)C
Compound: bisanthene
SMILES: c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56
Compound: 5-amino-2-oxopentanoic acid
SMILES: NCCCC(=O)C(O)=O
Compound: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O
Compound: Eupaformosanin
SMILES: CC(=O)O[C@@H]1C\C=C(C)\C[C@@H](OC(=O)C(\CO)=C\CO)[C@@H]2[C@H](OC(=O)C2=C)\C=C1\C
Compound: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O
Compound: (5xi,7xi,10xi)-eudesma-4(14),11-diene
SMILES: CC(=C)C1CCC2(C)CCCC(=C)C2C1
Compound: (-)-beta-selinene
SMILES: [H][C@@]1(CC[C@]2(C)CCCC(=C)[C@@]2([H])C1)C(C)=C
Compound: chol-4-en-24-oic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Compound: chola-4,6-dien-24-oic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Compound: delta-selinene
SMILES: CC(C)C1=CC2=C(C)CCCC2(C)CC1
Compound: (+)-delta-selinene
SMILES: CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1
Compound: Eupahyssopin
SMILES: C\C(=C/CO)C(=O)O[C@@H]1C\C(C)=C\CC[C@@]2(CO)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Compound: (-)-delta-selinene
SMILES: CC(C)C1=CC2=C(C)CCC[C@@]2(C)CC1
Compound: 6-hydroxyhex-3-enoyl-CoA
SMILES: [H]C(CCO)=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Compound: (+)-longifolene
SMILES: [H][C@]12CC[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]3(C)C2=C
Compound: 3-hexenoic acid
SMILES: [H]C(CC)=CCC(O)=O
Compound: cis-hex-3-enoic acid
SMILES: CC\C=C/CC(O)=O
Compound: trans-hex-3-enoic acid
SMILES: CC\C=C\CC(O)=O
Compound: (-)-longifolene
SMILES: [H][C@@]12CC[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]3(C)C2=C
Compound: cis-housane
SMILES: [H][C@@]12CC[C@]1([H])C2
Compound: Euparotin
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: gamma-humulene
SMILES: [H]C1=CC(=C)CCC=C(C)CCCC1(C)C
Compound: (1E,6E)-gamma-humulene
SMILES: C\C1=C/CCC(=C)\C=C\C(C)(C)CCC1
Compound: 6-hydroxyhex-3-enoic acid
SMILES: [H]C(CCO)=CCC(O)=O
Compound: cis-6-hydroxyhex-3-enoyl-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)C\C=C/CCO
Compound: trans-2,3-didehydroadipoyl-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)\C=C\CCC(O)=O
Compound: trans-2-hexenedioic acid
SMILES: OC(=O)CC\C=C\C(O)=O
Compound: (1E,6Z)-gamma-humulene
SMILES: C\C1=C/CCC(=C)\C=C/C(C)(C)CCC1
Compound: D-fructofuranose 1,6-bisphosphate(4-)
SMILES: O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O
Compound: Euparotin acetate
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: (1Z,6E)-gamma-humulene
SMILES: C\C1=C\CCC(=C)\C=C\C(C)(C)CCC1
Compound: hydrindane
SMILES: C1CCC2CCCC2C1
Compound: 2-hydroxyadipoyl-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)C(O)CCCC(O)=O
Compound: 5-oxo-furan-2-acetyl-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)CC1CCC(=O)O1
Compound: 5,6alpha-epoxy-5alpha-cholestan-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: cis-hydrindane
SMILES: [H][C@@]12CCCC[C@]1([H])CCC2
Compound: (S,S)-hydrindane
SMILES: [H][C@@]12CCCC[C@@]1([H])CCC2
Compound: (R,R)-hydrindane
SMILES: [H][C@]12CCCC[C@]1([H])CCC2
Compound: Eupaserrin
SMILES: C\C=C(\COC(C)=O)C(=O)O[C@@H]1C\C(C)=C\[C@@H](O)C\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12
Compound: 7-methylxanthosine
SMILES: C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c12
Compound: alpha-humulene
SMILES: [H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1
Compound: (4E,8E)-beta-humulene
SMILES: C\C1=C/CC(C)(C)\C=C\CC(=C)CCC1
Compound: beta-humulene
SMILES: [H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1
Compound: (1E,4Z)-germacrene B
SMILES: C\C1=C/CC\C(C)=C/CC(CC1)=C(C)C
Compound: eupatilin
SMILES: COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1
Compound: algestone acetonide
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)(C)O[C@@]12C(C)=O
Compound: algestone acetophenide
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1
Compound: 1,1'-bipiperidine
SMILES: C1CCN(CC1)N1CCCCC1
Compound: Eupatocunin
SMILES: C\C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)\C=C(C)/[C@H](C\C=C(C)\C1O)OC(C)=O
Compound: O-methyl-L-tyrosine
SMILES: COC1=CC=C(C[C@H](N)C(O)=O)C=C1
Compound: methyl L-phenylalaninate
SMILES: COC(=O)[C@@H](N)Cc1ccccc1
Compound: Eupatocunoxin
SMILES: C[C@H]1O[C@@]1(C)C(=O)OC1C(O)[C@@H]2[C@H](OC(=O)C2=C)\C=C(C)/[C@H](C\C=C1/C)OC(C)=O
Compound: 7-hydroxy-L-tryptophan
SMILES: N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O
Compound: eupatolide
SMILES: [H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\CC\C(C)=C\2
Compound: Eupatoriochromene
SMILES: CC(=O)c1cc2C=CC(C)(C)Oc2cc1O
Compound: Eupatoriopicrin
SMILES: C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C1)OC(=O)C(\CO)=C\CO
Compound: dasatinib (anhydrous)
SMILES: Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Compound: D-glycero-alpha-D-manno-heptopyranose
SMILES: [H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: Eupatoroxin
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: bromic acid
SMILES: [H]OBr(=O)=O
Compound: dodecane-1,12-diamine
SMILES: NCCCCCCCCCCCCN
Compound: bacterioruberin
SMILES: C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O
Compound: Eupatundin
SMILES: C\C=C(\C)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: Euphol
SMILES: C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Compound: 3,4-dichlorobenzoic acid
SMILES: OC(=O)c1ccc(Cl)c(Cl)c1
Compound: 2-methyl-1H-indole
SMILES: Cc1cc2ccccc2[nH]1
Compound: 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate
SMILES: [H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O
Compound: 3-chlorobenzoic acid
SMILES: OC(=O)c1cccc(Cl)c1
Compound: molybdenum(4+)
SMILES: [Mo+4]
Compound: Euponin
SMILES: C\C=C(\C)C(=O)O[C@@H]1CC(CO)=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Compound: Europine
SMILES: CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)(C)O
Compound: 5-hydroxyectoine
SMILES: CC1=N[C@@H]([C@@H](O)CN1)C(O)=O
Compound: Eurycomalactone
SMILES: C[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(C)[C@H]([C@H]2O)[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2CC1=O
Compound: euxanthone
SMILES: Oc1ccc2oc3cccc(O)c3c(=O)c2c1
Compound: aluminium trifluoride
SMILES: F[Al](F)F
Compound: 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid
SMILES: [H][C@]12CC=CCO[C@]1([H])[C@@H](O)[C@]1([H])O[C@H](CC(O)=O)[C@H](C[C@@]1([H])O2)OCOC
Compound: thiocyclam
SMILES: S1SSCC(C1)N(C)C
Compound: arsanilic acid
SMILES: Nc1ccc(cc1)[As](O)(O)=O
Compound: Evodiamine
SMILES: CN1[C@H]2N(CCc3c2[nH]c2ccccc32)C(=O)c2ccccc12
Compound: 3-mercuri-4-aminobenzenesulfonamide
SMILES: Nc1ccc(cc1[Hg])S(N)(=O)=O
Compound: Evodone
SMILES: C[C@H]1Cc2occ(C)c2C(=O)C1
Compound: AZD7545
SMILES: CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1
Compound: dicyanoaurate(1-)
SMILES: N#C[Au-]C#N
Compound: Evoprenine
SMILES: COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O
Compound: beta-cyclodextrin
SMILES: 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]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[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: gamma-cyclodextrin
SMILES: 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]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[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: 2',6'-dichlorobiphenyl-2,3-diol
SMILES: C=1(C(=CC=CC1Cl)Cl)C=2C(=C(C=CC2)O)O
Compound: Evoxanthidine
SMILES: COc1c2OCOc2cc2[nH]c3ccccc3c(=O)c12
Compound: 2'-chlorobiphenyl-2,3-diol
SMILES: C=1(C(=CC=CC1)Cl)C=2C(=C(C=CC2)O)O
Compound: 2-bromoprop-2-en-1-ol
SMILES: OCC(Br)=C
Compound: 1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
Compound: N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
Compound: 12-bromododecanoic acid
SMILES: OC(=O)CCCCCCCCCCCBr
Compound: Evoxine
SMILES: COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12
Compound: exemestane
SMILES: [H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Compound: beta-D-cellohexaose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: beta-cellopentaose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: c-di-GMP
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O
Compound: Exserohilone
SMILES: CS[C@]12C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C(=O)[C@]1(C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C2=O)SC
Compound: cellooctaose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 4-chloro-L-threonine
SMILES: N[C@@H]([C@H](O)CCl)C(O)=O
Compound: F5231
SMILES: CCS(=O)(=O)Nc1cc(c(F)cc1Cl)-n1nnn(CCCF)c1=O
Compound: dATP(3-)
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1
Compound: copper(II) chloride
SMILES: Cl[Cu]Cl
Compound: o-phthalaldehydic acid
SMILES: OC1OC(=O)c2ccccc12
Compound: cloxacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O
Compound: diazepam
SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12
Compound: 4-ethylphenol
SMILES: CCc1ccc(O)cc1
Compound: 3-chloro-L-phenylalanine
SMILES: N[C@@H](Cc1cccc(Cl)c1)C(O)=O
Compound: lapatinib
SMILES: CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Compound: gadolinium(3+)
SMILES: [Gd+3]
Compound: Fabianine
SMILES: C[C@H]1CC[C@H](c2nc(C)ccc12)C(C)(C)O
Compound: N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide
SMILES: C1(C2=C(C=CC(=C2)C=3OC(=NN3)C)C)=CC=C(C=C1)C(=O)NC=4C=C(C=CC4)C#N
Compound: mercury dibromide
SMILES: Br[Hg]Br
Compound: p-hydroxymercuribenzoic acid
SMILES: O[Hg]c1ccc(cc1)C(O)=O
Compound: (R)-halothane
SMILES: FC(F)(F)[C@H](Cl)Br
Compound: (1Z,4Z)-germacrene B
SMILES: C\C1=C\CC\C(C)=C/CC(CC1)=C(C)C
Compound: Fagaramide
SMILES: CC(C)CNC(=O)\C=C\c1ccc2OCOc2c1
Compound: indometacin
SMILES: COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Compound: gefitinib
SMILES: C1=C(C(=CC=2C1=NC=NC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4)OC
Compound: Fagaridine
SMILES: COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1O
Compound: Fagomine
SMILES: OC[C@H]1NCC[C@@H](O)[C@@H]1O
Compound: (1Z,4E)-germacrene B
SMILES: C\C1=C\CC\C(C)=C\CC(CC1)=C(C)C
Compound: Falaconitine
SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1C4=C[C@@H]3OC)[C@H](C[C@H]2O)OC
Compound: latrunculin B
SMILES: [H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC\C(C)=C/C(=O)O2)O1
Compound: iridium(3+)
SMILES: [Ir+3]
Compound: perchlorate
SMILES: [O-]Cl(=O)(=O)=O
Compound: chlorate
SMILES: [O-]Cl(=O)=O
Compound: (acetyloxy)mercury(1+)
SMILES: CC(=O)O[Hg+]
Compound: beta-D-mannose 6-phosphate
SMILES: O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Falcarinone
SMILES: CCCCCCC\C=C/CC#CC#CC(=O)C=C
Compound: trifluoromagnesate(1-)
SMILES: F[Mg-](F)F
Compound: famciclovir
SMILES: CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O
Compound: methylmercury(1+)
SMILES: C[Hg+]
Compound: famotidine
SMILES: NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
Compound: D-monapterin
SMILES: Nc1nc2ncc(nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO
Compound: Fargesone A
SMILES: COC1=CC(=O)[C@@H](CC=C)[C@@H]2O[C@@H]([C@@H](C)[C@]12OC)c1ccc2OCOc2c1
Compound: Farinosin
SMILES: C[C@@]1(O)[C@H]2C[C@H]3C(=C)C(=O)C=C[C@]3(C)C[C@H]2OC1=O
Compound: methyl red
SMILES: CN(C)c1ccc(cc1)\N=N\c1ccccc1C(O)=O
Compound: L-thialysine
SMILES: NCCSC[C@H](N)C(O)=O
Compound: PD173955
SMILES: CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Compound: hexaethylene glycol
SMILES: OCCOCCOCCOCCOCCOCCO
Compound: tetraethylenepentamine
SMILES: NCCNCCNCCNCCN
Compound: [5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)
SMILES: C[n+]1ccc(cc1)C1=C2C=CC3=[N]2[Cu]24n5c1ccc5C(c1cc[n+](C)cc1)=C1C=CC(C(c5cc[n+](C)cc5)=c5ccc(=C3c3cc[n+](C)cc3)n25)=[N]41
Compound: 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl
SMILES: CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O
Compound: phenylmercury(.)
SMILES: [Hg]c1ccccc1
Compound: Fastigilin B
SMILES: C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C=C(C)C
Compound: p-mercuribenzenesulfonic acid
SMILES: OS(=O)(=O)c1ccc([Hg])cc1
Compound: periodate
SMILES: [O-]I(=O)(=O)=O
Compound: Fastigilin C
SMILES: C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]2[C@H](OC(=O)C2=C)[C@@H]1O
Compound: 1-(4-methoxyphenyl)methanamine
SMILES: COc1ccc(CN)cc1
Compound: purvalanol B
SMILES: CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1
Compound: (R)-quinacrine
SMILES: CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Compound: tricarbonyl(1,10-phenanthroline)rhenium(1+)
SMILES: [O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=Cc3ccc4C=CC=[N]1c4c23
Compound: tetraoxorhenate(1-)
SMILES: [O-][Re](=O)(=O)=O
Compound: ruthenium(3+)
SMILES: [Ru+3]
Compound: BI-2536
SMILES: CC[C@H]1N(C2CCCC2)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O
Compound: antimonous acid
SMILES: [H]O[Sb](O[H])O[H]
Compound: Fawcettidine
SMILES: C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23C4=C1
Compound: tetra-mu3-sulfido-tetrairon
SMILES: [S+]12[Fe-]3[S+]4[Fe-]1[S+]1[Fe-]2[S+]3[Fe-]41
Compound: Fawcettimine
SMILES: C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23[C@@]4(O)C1
Compound: terbium(3+)
SMILES: [Tb+3]
Compound: iron(III) dicitrate(3-)
SMILES: O1C([C@@]2(O)CC(O[Fe-3]341(OC([C@](O)(CC(O3)=O)CC(O4)=O)=O)OC(C2)=O)=O)=O
Compound: 1,3,5-trichlorobenzene
SMILES: Clc1cc(Cl)cc(Cl)c1
Compound: thallium(1+)
SMILES: [Tl+]
Compound: tetracyanonickelate(2-)
SMILES: N#C[Ni--](C#N)(C#N)C#N
Compound: hydrazinecarbothioamide
SMILES: NNC(N)=S
Compound: aprepitant
SMILES: C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Compound: Febrifugine
SMILES: O[C@@H]1CCCN[C@H]1CC(=O)Cn1cnc2ccccc2c1=O
Compound: felbamate
SMILES: NC(=O)OCC(COC(N)=O)c1ccccc1
Compound: vandetanib
SMILES: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Compound: Fenapanil
SMILES: CCCCC(Cn1ccnc1)(C#N)c1ccccc1
Compound: zinc dichloride
SMILES: [Cl-].[Cl-].[Zn++]
Compound: ytterbium(3+)
SMILES: [Yb+3]
Compound: 3-aminoalaninate
SMILES: NCC(N)C([O-])=O
Compound: fenchone
SMILES: CC1(C)C2CCC(C)(C2)C1=O
Compound: 2-amino-6-methylpyrimidin-4(3H)-one
SMILES: N1=C(NC(C=C1C)=O)N
Compound: fenfluramine
SMILES: CCNC(C)Cc1cccc(c1)C(F)(F)F
Compound: tetraxenonogold(2+)
SMILES: [Xe][Au++]([Xe])([Xe])[Xe]
Compound: tetraxenonogold bis(undecafluorodiantimonate)
SMILES: [Xe][Au++]([Xe])([Xe])[Xe].F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F
Compound: undecafluorodiantimonate(1-)
SMILES: F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F
Compound: amineptine hydrochloride
SMILES: [Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12
Compound: cis-stilbene oxide
SMILES: O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1
Compound: stilbene oxide
SMILES: O1C(C1c1ccccc1)c1ccccc1
Compound: R-trans-stilbene oxide
SMILES: O1[C@@H]([C@H]1c1ccccc1)c1ccccc1
Compound: S-trans-stilbene oxide
SMILES: O1[C@H]([C@@H]1c1ccccc1)c1ccccc1
Compound: fenofibrate
SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1
Compound: 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid
SMILES: [H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O
Compound: Calcofluor White
SMILES: [Na+].[Na+].[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O
Compound: 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate
SMILES: [H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O
Compound: hydrobenzoin
SMILES: OC(C(O)c1ccccc1)c1ccccc1
Compound: (R,R)-hydrobenzoin
SMILES: O[C@@H]([C@H](O)c1ccccc1)c1ccccc1
Compound: meso-hydrobenzoin
SMILES: O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1
Compound: S-{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl}-glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O
Compound: phenylarsonous acid
SMILES: O[As](O)c1ccccc1
Compound: fenoldopam
SMILES: Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12
Compound: p-aminophenylarsonous acid
SMILES: Nc1ccc(cc1)[As](O)O
Compound: m-aminophenylarsonous acid
SMILES: Nc1cccc(c1)[As](O)O
Compound: o-aminophenylarsonous acid
SMILES: Nc1ccccc1[As](O)O
Compound: beta-pinene
SMILES: CC1(C)C2CCC(=C)C1C2
Compound: (+)-beta-pinene
SMILES: CC1(C)[C@@H]2CCC(=C)[C@H]1C2
Compound: sabinene
SMILES: CC(C)C12CC1C(=C)CC2
Compound: (-)-sabinene
SMILES: [H][C@@]12C[C@@]1(CCC2=C)C(C)C
Compound: (+)-sabinene
SMILES: [H][C@]12C[C@]1(CCC2=C)C(C)C
Compound: Fenoldopam mesylate
SMILES: S(C)(O)(=O)=O.C1CNCC(C=2C1=C(C(=C(C2)O)O)Cl)C3=CC=C(C=C3)O
Compound: alpha-thujene
SMILES: CC(C)C12CC=C(C)C1C2
Compound: (+)-alpha-thujene
SMILES: [H][C@@]12C[C@@]1(CC=C2C)C(C)C
Compound: (-)-alpha-thujene
SMILES: [H][C@]12C[C@]1(CC=C2C)C(C)C
Compound: alpha-phellandrene
SMILES: CC(C)C1CC=C(C)C=C1
Compound: (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan
SMILES: [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21
Compound: N-benzoylanthranilic acid
SMILES: OC(=O)c1ccccc1NC(=O)c1ccccc1
Compound: deoxyhypusine
SMILES: NCCCCNCCCC[C@H](N)C(O)=O
Compound: fenoprofen
SMILES: CC(C(O)=O)c1cccc(Oc2ccccc2)c1
Compound: thujone
SMILES: CC(C)C12CC1C(C)C(=O)C2
Compound: (+)-alpha-thujone
SMILES: [H][C@@]12C[C@@]1(CC(=O)[C@H]2C)C(C)C
Compound: (+)-beta-thujone
SMILES: [H][C@]12C[C@]1(CC(=O)[C@H]2C)C(C)C
Compound: (-)-beta-thujone
SMILES: [H][C@@]12C[C@@]1(CC(=O)[C@@H]2C)C(C)C
Compound: fenoprofen calcium
SMILES: O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1
Compound: imidazolium cation
SMILES: c1c[nH+]c[nH]1
Compound: Fenothiocarb
SMILES: CN(C)C(=O)SCCCCOc1ccccc1
Compound: ent-cassa-12,15-diene
SMILES: [H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C
Compound: ent-sandaracopimara-8(14),15-diene
SMILES: [H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C
Compound: ent-pimara-8(14),15-diene
SMILES: [H][C@@]12CC[C@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C
Compound: ent-pimara-9(11),15-diene
SMILES: [H][C@@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)C1=CC[C@@](C)(C2)C=C
Compound: 9beta-pimara-7,15-diene
SMILES: [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C
Compound: stemod-13(17)-ene
SMILES: [H][C@]12C[C@H]3C[C@@]1(CCC3=C)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2
Compound: stemar-13-ene
SMILES: [H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CC[C@H](C1)C(C)=C2
Compound: Fenothiocarb sulfoxide
SMILES: CN(C)C(=O)S(=O)CCCCOc1ccccc1
Compound: ascopyrone M
SMILES: C=1[C@H](OCC(C1O)=O)CO
Compound: ascopyrone P
SMILES: OC[C@@H]1CC(=O)C(O)=CO1
Compound: terrylene
SMILES: c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67
Compound: 3,2':5',3''-terthiophene
SMILES: c1cc(cs1)-c1ccc(s1)-c1ccsc1
Compound: 2,2':3',2''-terthiophene
SMILES: c1csc(c1)-c1ccsc1-c1cccs1
Compound: Fenoxaprop ethyl
SMILES: CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
Compound: 3,2':3',3''-terthiophene
SMILES: c1cc(cs1)-c1ccsc1-c1ccsc1
Compound: 2,2':5',3''-terthiophene
SMILES: c1csc(c1)-c1ccc(s1)-c1ccsc1
Compound: 3,2':4',3''-terthiophene
SMILES: c1cc(cs1)-c1csc(c1)-c1ccsc1
Compound: 2,3':2',3''-terthiophene
SMILES: c1csc(c1)-c1ccsc1-c1ccsc1
Compound: 2,3':4',2''-terthiophene
SMILES: c1csc(c1)-c1cscc1-c1cccs1
Compound: fenoxycarb
SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
Compound: 2,2':4',2''-terthiophene
SMILES: c1csc(c1)-c1csc(c1)-c1cccs1
Compound: S-nitrosoglutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
Compound: 1H-pyrazolo[4,3-d]pyrimidine
SMILES: c1ncc2[nH]ncc2n1
Compound: bucladesine
SMILES: [C@H]12O[C@H]([C@@H]([C@@H]1OP(OC2)(=O)O)OC(=O)CCC)N3C=NC=4C(=NC=NC34)NC(=O)CCC
Compound: 13-hydroperoxylinoleic acid
SMILES: CCCCCC(OO)=CC\C=C/CCCCCCCC(O)=O
Compound: 2-hydrazinoethanol
SMILES: NNCCO
Compound: (4-chloro-2-methylphenoxy)acetic acid
SMILES: Cc1cc(Cl)ccc1OCC(O)=O
Compound: fenoprofen calcium (anhydrous)
SMILES: [Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1
Compound: 3-(ethoxycarbonyl)psoralen
SMILES: CCOC(=O)c1cc2cc3ccoc3cc2oc1=O
Compound: N-methyl-N-nitrosourea
SMILES: CN(N=O)C(N)=O
Compound: TNP-ATP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: TNP-ATP(5-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]2OC3(O[C@@H]12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: 5beta-scymnol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)CO
Compound: 5beta-scymnol sulfate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O
Compound: 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol
SMILES: [H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO
Compound: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate
SMILES: [H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O
Compound: fenpyroximate
SMILES: Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc1ccc(cc1)C(=O)OC(C)(C)C
Compound: isopiperitenone
SMILES: CC(=C)C1CCC(C)=CC1=O
Compound: deoxycholoyl-CoA
SMILES: [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: hyponitrite(1-)
SMILES: ON=N[O-]
Compound: 4-hydroxy-3-octaprenylbenzoic acid
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\Cc1cc(ccc1O)C(O)=O
Compound: phenylglyoxylyl-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)C(=O)c1ccccc1
Compound: (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan
SMILES: [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21
Compound: 1,3-thiazolidine
SMILES: C1CSCN1
Compound: 1,2-thiazolidine
SMILES: C1CNSC1
Compound: rosiglitazone
SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Compound: (+)-rosiglitazone
SMILES: CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1
Compound: (-)-rosiglitazone
SMILES: CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
Compound: 2-hydroxyisobutyric acid
SMILES: CC(C)(O)C(O)=O
Compound: fenuron
SMILES: CN(C)C(=O)NC1=CC=CC=C1
Compound: monacolin L
SMILES: C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Compound: 5-aza-2'-deoxycytidine
SMILES: Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
Compound: lonidamine
SMILES: OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
Compound: heptan-3-one
SMILES: CCCCC(=O)CC
Compound: fenvalerate
SMILES: CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
Compound: methadone hydrochloride
SMILES: Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
Compound: methacholine chloride
SMILES: [Cl-].CC(C[N+](C)(C)C)OC(C)=O
Compound: sodium pyruvate
SMILES: [Na+].CC(=O)C([O-])=O
Compound: (S)-fenpropimorph
SMILES: C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Compound: (R)-fenpropimorph
SMILES: C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Compound: 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
SMILES: CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C
Compound: ferbam
SMILES: CN(C)C(=S)S[Fe](SC(=S)N(C)C)SC(=S)N(C)C
Compound: (2R,6R)-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
SMILES: CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Compound: phosphonothioic O,O-acid
SMILES: [H]P(O)(O)=S
Compound: sulfurothious O-acid
SMILES: OS(O)=S
Compound: (2S,6S)-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
SMILES: CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Compound: 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane
SMILES: NCCN(CCN)N(O)N=O
Compound: canrenoic acid
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C
Compound: (5-hydroxyindol-3-yl)acetaldehyde
SMILES: Oc1ccc2[nH]cc(CC=O)c2c1
Compound: chavicol
SMILES: Oc1ccc(CC=C)cc1
Compound: canrenoate
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C
Compound: Fernene
SMILES: CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C
Compound: motexafin gadolinium
SMILES: CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4
Compound: motexafin gadolinium hydrate
SMILES: [H]O[H].CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4
Compound: alpha-glutamyl phosphate
SMILES: NC(CCC(O)=O)C(=O)OP(O)(O)=O
Compound: gamma-glutamyl phosphate
SMILES: NC(CCC(=O)OP(O)(O)=O)C(O)=O
Compound: D-gamma-glutamyl phosphate
SMILES: N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O