MonarchInit/C3PO huggingface dataset:
Compound: 4,6-dioxohept-2-enedioic acid
SMILES: [H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O
Compound: 4,6-dioxohept-2-enedioate
SMILES: [H]C(=C([H])C(=O)CC(=O)C([O-])=O)C([O-])=O
Compound: pantetheine 4'-phosphate(2-)
SMILES: CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS
Compound: aniracetam
SMILES: COc1ccc(cc1)C(=O)N1CCCC1=O
Compound: alpha-D-galactose 6-phosphate
SMILES: O[C@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-tagatofuranose 6-phosphate
SMILES: OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: keto-D-tagatose 6-phosphate
SMILES: OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O
Compound: alpha-D-fructuronic acid
SMILES: OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: beta-D-fructuronic acid
SMILES: OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: keto-D-fructuronic acid
SMILES: OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Compound: primary fluorescent chlorophyll catabolite
SMILES: [H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C
Compound: D-glucopyranuronic acid
SMILES: OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: aldehydo-D-glucuronic acid
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Compound: beta-D-galacturonic acid
SMILES: O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: (2R)-phycocyanobilin
SMILES: CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)[C@H](C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C
Compound: (3E)-phycocyanobilin
SMILES: CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C
Compound: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
SMILES: OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O
Compound: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
SMILES: OC(=O)C\C(=C/C=C(\O)C(O)=O)C(O)=O
Compound: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)
SMILES: O\C(=C/C=C(\CC([O-])=O)C([O-])=O)C([O-])=O
Compound: aldehydo-D-galacturonic acid
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
Compound: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid
SMILES: OC(=O)CC(\C=C\C(=O)C(O)=O)C(O)=O
Compound: aurone
SMILES: O=C1c2ccccc2O\C1=C/c1ccccc1
Compound: aldehydo-N-acetylmuramic acid
SMILES: C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O
Compound: N-acetyl-beta-muramic acid 6-phosphate
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O
Compound: N-acetylmuramic acid 6-phosphate
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O
Compound: alpha-muramic acid
SMILES: C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O
Compound: aldehydo-muramic acid
SMILES: C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O
Compound: 2-amino-2-deoxy-D-glucopyranose
SMILES: N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: N-acetyl-alpha-muramate
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O
Compound: entacapone
SMILES: CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
Compound: threo-3-methyl-L-aspartic acid
SMILES: C[C@@H]([C@H](N)C(O)=O)C(O)=O
Compound: N-acetyl-beta-D-glucosamine 1-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O
Compound: 2-amino-2-deoxy-D-glucopyranose 6-phosphate
SMILES: N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: N-hydroxy-L-phenylalanine
SMILES: ON[C@@H](Cc1ccccc1)C(O)=O
Compound: N,N-dihydroxy-L-phenylalanine
SMILES: ON(O)[C@@H](Cc1ccccc1)C(O)=O
Compound: N-hydroxy-L-tryptophan
SMILES: ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: N,N-dihydroxy-L-tryptophan
SMILES: ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: 6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Epanolol
SMILES: OC(CNCCNC(=O)Cc1ccc(O)cc1)COc1ccccc1C#N
Compound: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O
Compound: gamma-L-glutamylputrescine
SMILES: NCCCCNC(=O)CC[C@H](N)C(O)=O
Compound: N-[(E)-4-aminobutylidene]propane-1,3-diamine
SMILES: NCCC\C=N\CCCN
Compound: N-(3-aminopropyl)but-2-ene-1,4-diamine
SMILES: [H]C(CN)=C([H])CNCCCN
Compound: cis-N-(3-aminopropyl)but-2-ene-1,4-diamine
SMILES: NCCCNC\C=C/CN
Compound: trans-N-(3-aminopropyl)but-2-ene-1,4-diamine
SMILES: NCCCNC\C=C\CN
Compound: (2R)-7-hydroxyflavanone
SMILES: Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1
Compound: 3'-hydroxyflavanone
SMILES: Oc1cccc(c1)C1CC(=O)c2ccccc2O1
Compound: (2S)-3'-hydroxyflavanone
SMILES: Oc1cccc(c1)[C@@H]1CC(=O)c2ccccc2O1
Compound: (2S)-dihydrotricetin
SMILES: Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
Compound: (-)-dihydromyricetin
SMILES: O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1
Compound: HC toxin
SMILES: [H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O
Compound: 4-methyleneglutamic acid
SMILES: NC(CC(=C)C(O)=O)C(O)=O
Compound: epibatidine
SMILES: C12C[C@@]([C@@H](N1)CC2)(C=3C=NC(=CC3)Cl)[H]
Compound: 4-methylene-L-glutamic acid
SMILES: N[C@@H](CC(=C)C(O)=O)C(O)=O
Compound: 4-methylene-D-glutamic acid
SMILES: N[C@H](CC(=C)C(O)=O)C(O)=O
Compound: cob(III)yrinic acid a,c diamide
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(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O
Compound: Epicainide
SMILES: CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1
Compound: 2,3-dihydroflavon-3-ol
SMILES: OC1C(Oc2ccccc2C1=O)c1ccccc1
Compound: aldehydo-D-mannose 6-phosphate
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
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)C(O)=O
Compound: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
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)C(O)=O
Compound: salinosporamide A
SMILES: [H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O
Compound: salinosporamide B
SMILES: [H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CC)[C@]1(C)OC2=O
Compound: salinosporamide C
SMILES: [H][C@]12CCC(=O)C[C@@]1([H])N1C(=O)C(CCCl)=C(C)[C@]1([H])[C@H]2O
Compound: 2,3-dihydrodipicolinic acid
SMILES: OC(=O)C1CC=CC(=N1)C(O)=O
Compound: buten-2-one
SMILES: CC(=O)C=C
Compound: (-)-epigallocatechin 3-gallate
SMILES: OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1
Compound: butyn-2-one
SMILES: CC(=O)C#C
Compound: 2-oxohept-3-enedioic acid
SMILES: [H]C(CCC(O)=O)=C([H])C(=O)C(O)=O
Compound: trans-2-oxohept-3-enedioic acid
SMILES: OC(=O)CC\C=C\C(=O)C(O)=O
Compound: (R)-3-hydroxy-L-glutamic acid
SMILES: N[C@@H]([C@H](O)CC(O)=O)C(O)=O
Compound: (S)-3-hydroxy-L-glutamic acid
SMILES: N[C@@H]([C@@H](O)CC(O)=O)C(O)=O
Compound: D-mannopyranose 6-phosphate
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (S)-5-oxo-2,5-dihydro-2-furylacetic acid
SMILES: OC(=O)C[C@@H]1OC(=O)C=C1
Compound: (R)-5-oxo-2,5-dihydro-2-furylacetic acid
SMILES: OC(=O)C[C@H]1OC(=O)C=C1
Compound: Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester
SMILES: O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
Compound: cyclohepta-2,4,6-trienylium
SMILES: c1ccc[cH+]cc1
Compound: epimelibiose
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: brefeldin A
SMILES: [H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\C=C\C(=O)O[C@@H](C)CCC\C=C\2
Compound: L-xylonic acid
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O
Compound: D-xylonic acid
SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: keto-D-fructose
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
Compound: vinorelbine
SMILES: CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Compound: Epivoacorine
SMILES: COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1\C(CN2C)=C/C)c1cc2[nH]c3c(CCN4C[C@H]5C[C@H]([C@@H](C)O)[C@H]4[C@]3(C5)C(=O)OC)c2cc1OC
Compound: nitric acid
SMILES: O[N+]([O-])=O
Compound: 1,3,5-trinitrobenzene
SMILES: [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Compound: 1,2,3-trinitrobenzene
SMILES: [O-][N+](=O)c1cccc(c1[N+]([O-])=O)[N+]([O-])=O
Compound: 1,2,4-trinitrobenzene
SMILES: [O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O
Compound: hydrogensilicate(3-)
SMILES: O[Si]([O-])([O-])[O-]
Compound: dihydrogensilicate(2-)
SMILES: O[Si](O)([O-])[O-]
Compound: trihydrogensilicate(1-)
SMILES: O[Si](O)(O)[O-]
Compound: Epoxymurin-A
SMILES: CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O
Compound: nonanedioic acid
SMILES: OC(=O)CCCCCCCC(O)=O
Compound: eprosartan
SMILES: CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Compound: disiloxane
SMILES: [H][Si]([H])([H])O[Si]([H])([H])[H]
Compound: cyclotetrasiloxane
SMILES: [H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1
Compound: cyclotrisiloxane
SMILES: [H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O1
Compound: 2-methylcyclotrisiloxane
SMILES: [H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1
Compound: 2,2-dimethylcyclotrisiloxane
SMILES: [H][Si]1([H])O[Si]([H])([H])O[Si](C)(C)O1
Compound: Eremanthin
SMILES: CC1=CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]2[C@H]1CCC2=C
Compound: trisiloxane
SMILES: [H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]
Compound: tetrasiloxane
SMILES: [H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]
Compound: D-erythrose 4-phosphate
SMILES: [H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: Eremantholide A
SMILES: CC(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)\C(C)=C/[C@H]3OC(=O)[C@@]1(C)[C@H]23
Compound: Eremofrullanolide
SMILES: C[C@H]1CCCC2=C[C@@H]3OC(=O)C(=C)[C@@H]3C[C@]12C
Compound: Eremophilenolide
SMILES: C[C@H]1CCC[C@@H]2C[C@@H]3OC(=O)C(C)=C3C[C@]12C
Compound: lysergamide
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34
Compound: ergocornine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34
Compound: griseusin B
SMILES: C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC1=C2C(=O)c2c(O)cccc2C1=O
Compound: frenolicin B
SMILES: [H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O
Compound: nanaomycin A
SMILES: C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O
Compound: aldehydo-D-fucose
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O
Compound: aldehydo-L-fucose
SMILES: [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O
Compound: aflatoxin B2
SMILES: [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12
Compound: ergocristine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34
Compound: kinamycin C
SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)c2c1c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]
Compound: kinamycin A
SMILES: CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)OC(C)=O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O
Compound: amylmetacresol
SMILES: CCCCCc1ccc(C)cc1O
Compound: kinamycin B
SMILES: CC(=O)O[C@@]1(C)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O
Compound: kinamycin F
SMILES: C[C@@]1(O)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O
Compound: kinamycin E
SMILES: CC(=O)O[C@@H]1c2c([C@H](O)[C@@H](O)[C@@]1(C)O)c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]
Compound: ergometrine
SMILES: C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Compound: 2,4-dichlorobenzyl alcohol
SMILES: OCc1ccc(Cl)cc1Cl
Compound: ergosine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34
Compound: calcium diperoxide
SMILES: O1O[Ca]11OO1
Compound: trichlorofluoromethane
SMILES: FC(Cl)(Cl)Cl
Compound: chromium trioxide
SMILES: O=[Cr](=O)=O
Compound: dichromium trioxide
SMILES: O=[Cr]O[Cr]=O
Compound: oxamide
SMILES: NC(=O)C(N)=O
Compound: p-menthane-3,8-diol
SMILES: CC1CCC(C(O)C1)C(C)(C)O
Compound: 1alpha,3alpha,4beta-p-menthane-3,8-diol
SMILES: C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O
Compound: 1alpha,3beta,4beta-p-menthane-3,8-diol
SMILES: C[C@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O
Compound: 1beta,3alpha,4alpha-p-menthane-3,8-diol
SMILES: C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)(C)O
Compound: 1beta,3beta,4beta-p-menthane-3,8-diol
SMILES: C[C@@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O
Compound: 1beta,3alpha,4beta-p-menthane-3,8-diol
SMILES: C[C@@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O
Compound: D-erythrulose 1-phosphate
SMILES: OC[C@H](C(COP(O)(O)=O)=O)O
Compound: tubercidin
SMILES: [C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C=C2)N
Compound: 1H-azepino[5,4,3-cd]indole
SMILES: c1cc2cnccc3c[nH]c(c1)c23
Compound: (-)-cis-clavicipitic acid
SMILES: CC(C)=C[C@@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O
Compound: (-)-trans-clavicipitic acid
SMILES: CC(C)=C[C@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O
Compound: rizatriptan
SMILES: CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
Compound: ergothioneine
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O
Compound: (R)-(+)-pindolol
SMILES: CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
Compound: (S)-(-)-pindolol
SMILES: CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
Compound: 5-methoxy-N,N-diisopropyltryptamine
SMILES: COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1
Compound: N,N-diisopropyltryptamine
SMILES: CC(C)N(CCc1c[nH]c2ccccc12)C(C)C
Compound: 7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one
SMILES: Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34
Compound: 2-O-sulfolactic acid
SMILES: CC(OS(O)(=O)=O)C(O)=O
Compound: eriobofuran
SMILES: COc1cc2c3ccccc3oc2c(OC)c1O
Compound: (R)-2-O-sulfolactic acid
SMILES: C[C@@H](OS(O)(=O)=O)C(O)=O
Compound: (R)-3-sulfolactic acid
SMILES: O[C@@H](CS(O)(=O)=O)C(O)=O
Compound: 5-carboxamidotryptamine
SMILES: NCCc1c[nH]c2ccc(cc12)C(N)=O
Compound: N-methylserotonin
SMILES: CNCCc1c[nH]c2ccc(O)cc12
Compound: alpha-methylserotonin
SMILES: CC(N)Cc1c[nH]c2ccc(O)cc12
Compound: diclofenac epolamine
SMILES: [H][N+]1(CCO)CCCC1.[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Compound: (S)-alpha-methylserotonin
SMILES: C[C@H](N)Cc1c[nH]c2ccc(O)cc12
Compound: (R)-alpha-methylserotonin
SMILES: C[C@@H](N)Cc1c[nH]c2ccc(O)cc12
Compound: butane-1,2,3,4-tetrol
SMILES: OCC(O)C(O)CO
Compound: Eriocarpin
SMILES: C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Compound: D-threitol
SMILES: OC[C@@H](O)[C@H](O)CO
Compound: 7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene
SMILES: Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34
Compound: 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
SMILES: CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34
Compound: 7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene
SMILES: CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34
Compound: 1,3-diphenylcyclopenta[l]phenanthren-2-one
SMILES: O=C1C(c2ccccc2)=c2c3ccccc3c3ccccc3c2=C1c1ccccc1
Compound: 2-aminobut-2-enoic acid
SMILES: [H]C(C)=C(N)C(O)=O
Compound: 2-aminobut-2-enoic acid zwitterion
SMILES: CC=C([NH3+])C([O-])=O
Compound: L-apiitol
SMILES: OC[C@@H](O)C(O)(CO)CO
Compound: N-formyl-L-glutamic acid
SMILES: [H]C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: apiitol
SMILES: OCC(O)C(O)(CO)CO
Compound: diclofenac(1-)
SMILES: [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Compound: 1-(2-hydroxyethyl)pyrrolidinium
SMILES: [H][N+]1(CCO)CCCC1
Compound: triphosphate(1-)
SMILES: OP(O)(=O)OP(O)(=O)OP(O)([O-])=O
Compound: triphosphate(2-)
SMILES: OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O
Compound: triphosphate(3-)
SMILES: OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O
Compound: triphosphate(4-)
SMILES: OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O
Compound: 6-methoxy-2,6-dimethyloctanal
SMILES: CCC(C)(CCCC(C)C=O)OC
Compound: 5-propylideneisolongifolane
SMILES: CC\C=C1/CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13
Compound: adamantan-1-aminium
SMILES: [NH3+]C12CC3CC(CC(C3)C1)C2
Compound: 5-(1-hydroxypropan-2-yl)isolongifol-5-ene
SMILES: CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
Compound: 5-(1-hydroxypropan-2-yl)isolongifol-4-ene
SMILES: CC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13
Compound: 5-(2-hydroxyethyl)isolongifol-4-ene
SMILES: CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3
Compound: 5-(1-hydroxybutan-2-yl)isolongifol-4-ene
SMILES: CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13
Compound: 5-(1-hydroxybutan-2-yl)isolongifol-5-ene
SMILES: CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
Compound: 5-(2-hydroxyethyl)isolongifol-5-ene
SMILES: CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3
Compound: 5-(3-hydroxybutan-2-yl)isolongifol-5-ene
SMILES: CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
Compound: 5-(1-hydroxypropan-2-yl)isolongifolane
SMILES: CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13
Compound: 5-(1-oxopropan-2-yl)isolongifol-5-ene
SMILES: CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
Compound: Erioflorin acetate
SMILES: CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@@H](OC(=O)C(C)=C)[C@@H]2[C@H](OC(=O)C2=C)\C=C1\C
Compound: 4,5-(methanoxyethano)isolongifol-4-ene
SMILES: CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C
Compound: 4,5-(methanoxy-2-methylethano)isolongifol-4-ene
SMILES: CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2
Compound: 5-(1-methoxybutan-2-yl)isolongifol-5-ene
SMILES: CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
Compound: 5-(2-methoxyethyl)isolongifol-5-ene
SMILES: COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
Compound: 5-(1-methoxypropan-2-yl)isolongifol-5-ene
SMILES: COCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1
Compound: (2R,4S)-ketoconazole
SMILES: CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
SMILES: CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: Erioflorin methacrylate
SMILES: CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(=O)C(C)=C)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: glycidyl 2,2-dinitropropyl formal
SMILES: CC(COCOCC1CO1)([N+]([O-])=O)[N+]([O-])=O
Compound: (2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
SMILES: CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: triclocarban
SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
Compound: Eriolangin
SMILES: C\C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H](CC(CO)=C1[C@@H](C)CCCO)OC(=O)C2=C
Compound: (R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
SMILES: CN1CCc2ccccc2[C@H]1Cc1ccccc1
Compound: (S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
SMILES: CN1CCc2ccccc2[C@@H]1Cc1ccccc1
Compound: but-2-ene
SMILES: [H]C(C)=C([H])C
Compound: 3,3,6,6,8a-pentamethyltetrahydro-1,8-dioxa-4a-azanaphthalene
SMILES: CC1(C)COC2(C)OCC(C)(C)CN2C1
Compound: trans-but-2-ene
SMILES: [H]\C(C)=C(\[H])C
Compound: cis-but-2-ene
SMILES: [H]\C(C)=C(/[H])C
Compound: Erysonine
SMILES: COc1cc2c(CCN3CC=C4C=C[C@H](O)C[C@]234)cc1O
Compound: 8a-butyl-3,3,6,6-tetramethyltetrahydro-1,8-dioxa-4a-azanaphthalene
SMILES: CCCCC12OCC(C)(C)CN1CC(C)(C)CO2
Compound: anilinyl
SMILES: [NH]c1ccccc1
Compound: Erysotrine
SMILES: CO[C@@H]1C[C@]23N(CC=C2C=C1)CCc1cc(OC)c(OC)cc31
Compound: 3-O-ethylentacapone
SMILES: CCOc1cc(cc(c1O)[N+]([O-])=O)\C=C(/C#N)C(=O)N(CC)CC
Compound: 3-O-methylentacapone
SMILES: CCN(CC)C(=O)C(\C#N)=C\c1cc(OC)c(O)c(c1)[N+]([O-])=O
Compound: 5-nitrovanillin
SMILES: [H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Compound: N,N-diethylcyanoacetamide
SMILES: CCN(CC)C(=O)CC#N
Compound: cyclopenta[l]phenanthrene
SMILES: C1C=c2c3ccccc3c3ccccc3c2=C1
Compound: Erythratidine
SMILES: CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1cc(OC)c(OC)cc31
Compound: cinacalcet
SMILES: C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12
Compound: cinacalcet hydrochloride
SMILES: Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12
Compound: cinacalcet carbamate
SMILES: C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12
Compound: 7(1)-hydroxychlorophyllide a
SMILES: C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4CO)CC)C(=C2C)C=C
Compound: pyropheophorbide a
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C
Compound: 13(2)-carboxypyropheophorbide a
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C
Compound: 3-(3,4-dihydroxyphenyl)propanoic acid
SMILES: OC(=O)CCc1ccc(O)c(O)c1
Compound: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid
SMILES: CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O
Compound: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid
SMILES: CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O
Compound: UDP-alpha-D-mannuronic acid
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate
SMILES: O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Compound: ethyl vanillin
SMILES: [H]C(=O)c1ccc(O)c(OCC)c1
Compound: eprosartan methanesulfonate
SMILES: CS(O)(=O)=O.CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O
Compound: (2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
SMILES: CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\C)=C\CCC(C)C
Compound: (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde
SMILES: [H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C
Compound: (2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone
SMILES: CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\C)=C\CCC(C)C
Compound: (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
SMILES: CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\C)=C\CCC(C)C
Compound: (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate
SMILES: [H]C(=O)[C@H]1CC[C@@H](OC(=O)\C=C\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C
Compound: (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
SMILES: CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\C)=C\CCC(C)C
Compound: olmesartan
SMILES: CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O
Compound: isolongifolane
SMILES: CC1(C)CCCC2C(C)(C)[C@H]3CC[C@@]12C3
Compound: 5-biphenyl-2-yl-1H-tetrazole
SMILES: c1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Compound: 3-hydroxy-L-aspartic acid
SMILES: N[C@@H](C(O)C(O)=O)C(O)=O
Compound: 1,2-dioxane
SMILES: C1CCOOC1
Compound: N-formimidoyl-L-aspartic acid
SMILES: [H]C(=N)N[C@@H](CC(O)=O)C(O)=O
Compound: N-formyl-L-aspartic acid
SMILES: [H]C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: 4-methyl-2-oxopentanoic acid
SMILES: CC(C)CC(=O)C(O)=O
Compound: formimidic acid
SMILES: [H]C(O)=N
Compound: Val(5)-angiotensin II
SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide
SMILES: CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12
Compound: N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide
SMILES: [H][C@@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12
Compound: N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide
SMILES: [H][C@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12
Compound: 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
SMILES: COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1
Compound: 2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
SMILES: [H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12
Compound: pyrroloquinoline semiquinone
SMILES: [O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O
Compound: 2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide
SMILES: [H][C@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12
Compound: triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
SMILES: c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
Compound: 2-demethylmenaquinone-8
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\CC1=CC(=O)c2ccccc2C1=O
Compound: triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate
SMILES: c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O
Compound: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
SMILES: O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
Compound: tetrahydrothiophene
SMILES: C1CCSC1
Compound: N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine
SMILES: OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Compound: erythromycin estolate
SMILES: CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: 2-deoxy-beta-D-ribose 1-phosphate
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)OP(O)(O)=O
Compound: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-{[(S)-1-mesyl-2-piperidyl]carbonyl}-L-alanine
SMILES: CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O
Compound: 5-deoxy-alpha-D-ribose 1-phosphate
SMILES: C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine
SMILES: COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1
Compound: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O
Compound: methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate
SMILES: COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Compound: methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate
SMILES: COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl
Compound: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA
SMILES: [H][C@@](C)(CCC[C@@H](C)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)[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])CC[C@]12C
Compound: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate
SMILES: COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl
Compound: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate
SMILES: COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl
Compound: N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine
SMILES: CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O
Compound: N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine
SMILES: OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl
Compound: Erythrophleguine
SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\C([C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12)=C/C(=O)OCCN(C)C
Compound: thermorubin A
SMILES: COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1
Compound: methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate
SMILES: COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl
Compound: methyl 3-(2-phenoxy-6-quinolyl)alaninate
SMILES: COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1
Compound: methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate
SMILES: COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C
Compound: methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate
SMILES: COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1
Compound: 2-phenoxy-6-quinolyl triflate
SMILES: FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1
Compound: 2-phenoxyquinolin-6-ol
SMILES: Oc1ccc2nc(Oc3ccccc3)ccc2c1
Compound: 6-(benzyloxy)-2-phenoxyquinoline
SMILES: C(Oc1ccc2nc(Oc3ccccc3)ccc2c1)c1ccccc1
Compound: 6-(benzyloxy)-2-chloroquinoline
SMILES: Clc1ccc2cc(OCc3ccccc3)ccc2n1
Compound: 2-chloroquinolin-6-ol
SMILES: Oc1ccc2nc(Cl)ccc2c1
Compound: quinoline-2,6-diol
SMILES: Oc1ccc2nc(O)ccc2c1
Compound: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate
SMILES: COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C
Compound: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate
SMILES: COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C
Compound: methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate
SMILES: COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C
Compound: methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate
SMILES: COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C
Compound: methyl 4-nitrophenylalaninate
SMILES: COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O
Compound: 4-nitrophenylalanine
SMILES: NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O
Compound: thiophenol
SMILES: C=1C(=CC=CC1)S
Compound: eschscholtzidine
SMILES: COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC
Compound: tert-butoxycarbonyl anhydride
SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
Compound: dicarbonic acid
SMILES: OC(=O)OC(O)=O
Compound: triflic anhydride
SMILES: FC(S(OS(C(F)(F)F)(=O)=O)(=O)=O)(F)F
Compound: Eschscholtzxanthin
SMILES: CC(\C=C\C=C\C(C)=C\C=C\C(C)=C\C=C1\C(C)=C[C@@H](O)CC1(C)C)=C/C=C/C(C)=C/C=C1/C(C)=C[C@@H](O)CC1(C)C
Compound: triflic acid
SMILES: FC(S(O)(=O)=O)(F)F
Compound: 7H-xanthine
SMILES: O=c1[nH]c2nc[nH]c2c(=O)[nH]1
Compound: 8H-cyclopenta[a]acenaphthylene
SMILES: C1C=C2C(=C1)c1cccc3cccc2c13
Compound: xaliproden
SMILES: FC(F)(F)c1cccc(c1)C1=CCN(CCc2ccc3ccccc3c2)CC1
Compound: ximoprofen
SMILES: CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO
Compound: 2-methyl-1-hydroxypropylthiamine diphosphate
SMILES: CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
Compound: 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid
SMILES: OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl
Compound: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate
SMILES: COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl
Compound: hydratropic acid
SMILES: CC(C(O)=O)c1ccccc1
Compound: (S)-hydratropic acid
SMILES: C[C@H](C(O)=O)c1ccccc1
Compound: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILES: OCCCc1cccc(c1)C(F)(F)F
Compound: esculin
SMILES: OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: fumagalone
SMILES: [H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C
Compound: malonamide
SMILES: NC(=O)CC(N)=O
Compound: apomorphine
SMILES: [H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23
Compound: Eseramine
SMILES: CNC(=O)Oc1ccc2N(C)[C@H]3N(CC[C@@]3(C)c2c1)C(=O)NC
Compound: 4-methoxycinnamic acid
SMILES: COc1ccc(C=CC(O)=O)cc1
Compound: deca-2,4,6,8-tetraenedioic acid
SMILES: OC(=O)C=CC=CC=CC=CC(O)=O
Compound: triflate
SMILES: FC(S([O-])(=O)=O)(F)F
Compound: tolrestat
SMILES: COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Compound: Eseridine
SMILES: CNC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1
Compound: medetomidine
SMILES: CC(c1c[nH]cn1)c1cccc(C)c1C
Compound: levomedetomidine
SMILES: C[C@@H](c1c[nH]cn1)c1cccc(C)c1C
Compound: medetomidine hydrochloride
SMILES: Cl.CC(c1c[nH]cn1)c1cccc(C)c1C
Compound: levomedetomidine hydrochloride
SMILES: Cl.C[C@@H](c1c[nH]cn1)c1cccc(C)c1C
Compound: roxindole
SMILES: C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1
Compound: rauwolscine
SMILES: [H][C@]12CC[C@H](O)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: methyl 17-hydroxy-20xi-yohimban-16-carboxylate
SMILES: COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12
Compound: thioridazine hydrochloride
SMILES: Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
Compound: allo-yohimbine
SMILES: [H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: cyanopseudocoenzyme B12
SMILES: C1=C2[N+]3=C([C@H](C2(C)C)CCC(N)=O)C(=C2N4[C@@H]5[C@@H]([C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]2O)n2c6c(ncnc6[n+]([Co-3]343(C#N)[N+]4=C1[C@H]([C@](C4=C(C1=[N+]3[C@]5(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)C)(C)CC(N)=O)CCC(N)=O)c2)N)CC(N)=O)C
Compound: gamma-valerolactone
SMILES: CC1CCC(=O)O1
Compound: esmolol hydrochloride
SMILES: [Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1
Compound: (R)-gamma-valerolactone
SMILES: C[C@@H]1CCC(=O)O1
Compound: (S)-gamma-valerolactone
SMILES: C[C@H]1CCC(=O)O1
Compound: adenosylpseudocoenzyme B12
SMILES: [C@@H]1(n2c3c(c(N)ncn3)nc2)O[C@H](C[Co-3]2345N6[C@H]7[C@@]8([N+]2=C([C@H]([C@]8(C)CC(N)=O)CCC(N)=O)C(=C2[N+]3=C([C@H]([C@]2(C)CC(N)=O)CCC(N)=O)C=C2[N+]4=C([C@H](C2(C)C)CCC(N)=O)C(=C6[C@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](n3c4c(N)ncnc4[n+]5c3)[C@@H]2O)[C@H]7CC(N)=O)C)C)C)[C@@H](O)[C@H]1O
Compound: phenylbutazone
SMILES: CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
Compound: (Z)-indol-3-ylacetaldehyde oxime
SMILES: C=1C=2NC=C(C2C=CC1)C/C=N\O
Compound: estazolam
SMILES: Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1
Compound: idramantone
SMILES: OC12CC3CC(C1)C(=O)C(C3)C2
Compound: ADP-alpha-D-ribose 1'',2''-cyclic phosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O
Compound: adamantane-1,4-diol
SMILES: OC1C2CC3CC1CC(O)(C3)C2
Compound: ADP-alpha-D-ribose 1''-phosphate
SMILES: O(C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)O1)P(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4N)O)(=O)O
Compound: 5'-S-methyl-5'-thioinosine
SMILES: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12
Compound: triphenylsulfonium
SMILES: c1ccc(cc1)[S+](c1ccccc1)c1ccccc1
Compound: arsenate(2-)
SMILES: O[As]([O-])([O-])=O
Compound: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium
SMILES: O=C(C[S+]1CCCC1)c1ccccc1
Compound: arsenate(1-)
SMILES: O[As](O)([O-])=O
Compound: carnitinamide chloride
SMILES: [Cl-].C[N+](C)(C)CC(O)CC(N)=O
Compound: (R)-carnitinamide chloride
SMILES: [Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O
Compound: (S)-carnitinamide chloride
SMILES: [Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O
Compound: carnitinamide
SMILES: C[N+](C)(C)CC(O)CC(N)=O
Compound: fluoren-9-ylmethyl hydrogen carbonate
SMILES: [H]C1(COC(O)=O)c2ccccc2-c2ccccc12
Compound: lithium chloride
SMILES: [Li+].[Cl-]
Compound: 1,5-dimethylnaphthalene
SMILES: Cc1cccc2c(C)cccc12
Compound: 1,4-dimethylnaphthalene
SMILES: Cc1ccc(C)c2ccccc12
Compound: 1,8-dimethylnaphthalene
SMILES: Cc1cccc2cccc(C)c12
Compound: 1,7-dimethylnaphthalene
SMILES: Cc1ccc2cccc(C)c2c1
Compound: 1,3-dimethylnaphthalene
SMILES: Cc1cc(C)c2ccccc2c1
Compound: 2,3-dimethylnaphthalene
SMILES: Cc1cc2ccccc2cc1C
Compound: pGpG
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O
Compound: 2,6-dichlorobenzoic acid
SMILES: OC(=O)c1c(Cl)cccc1Cl
Compound: 2,6-dichlorobenzoate
SMILES: [O-]C(=O)c1c(Cl)cccc1Cl
Compound: 2,7-dimethylnaphthalene
SMILES: Cc1ccc2ccc(C)cc2c1
Compound: fumagillin
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)O)=O
Compound: N-(2-hydroxyethyl)-4-methoxy-3-nitroaniline
SMILES: COc1ccc(NCCO)cc1[N+]([O-])=O
Compound: N-(3-hydroxypropyl)-4-methoxy-3-nitroaniline
SMILES: COc1ccc(NCCCO)cc1[N+]([O-])=O
Compound: 3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one
SMILES: COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O
Compound: S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate
SMILES: CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O
Compound: 4-fluoro-3-nitroaniline
SMILES: Nc1ccc(F)c(c1)[N+]([O-])=O
Compound: (2Z)-2-hydroxypenta-2,4-dienoic acid
SMILES: OC(=O)C(\O)=C\C=C
Compound: beta-L-sorbopyranose
SMILES: OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-sorbofuranose
SMILES: OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
Compound: alpha-L-sorbofuranose
SMILES: OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
Compound: beta-L-sorbofuranose
SMILES: OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
Compound: L-sorbopyranose
SMILES: OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1,5-dimethyltetralin
SMILES: CC1CCCc2c(C)cccc12
Compound: 2-(pent-4-enyl)toluene
SMILES: Cc1ccccc1CCCC=C
Compound: L-xylo-hexos-2-ulose
SMILES: [H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
Compound: 2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid
SMILES: CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F
Compound: 2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid
SMILES: CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F
Compound: 17beta-estradiol 3-sulfate
SMILES: C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS(O)(=O)=O
Compound: 4-fluorophenylboronic acid
SMILES: OB(O)c1ccc(F)cc1
Compound: ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate
SMILES: CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F
Compound: ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate
SMILES: CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F
Compound: D-xylo-hexos-2-ulose
SMILES: [H]C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
Compound: ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate
SMILES: CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F
Compound: tranexamic acid
SMILES: NC[C@H]1CC[C@@H](CC1)C(O)=O
Compound: estragole
SMILES: COC1=CC=C(CC=C)C=C1
Compound: D-sorbofuranose
SMILES: OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O
Compound: alpha-D-sorbofuranose
SMILES: OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O
Compound: beta-D-sorbofuranose
SMILES: OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O
Compound: D-sorbopyranose
SMILES: OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-sorbopyranose
SMILES: OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O
Compound: beta-D-sorbopyranose
SMILES: OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O
Compound: estramustine
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21
Compound: 2,3-dihydroxycinnamic acid
SMILES: [H]C(=Cc1cccc(O)c1O)C(O)=O
Compound: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol
SMILES: CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C
Compound: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol
SMILES: CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C
Compound: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone
SMILES: CC(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C
Compound: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone
SMILES: CC(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C
Compound: 4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde
SMILES: [H]C(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C
Compound: 3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde
SMILES: [H]C(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C
Compound: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid
SMILES: O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O
Compound: [4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol
SMILES: CC1=CCC(C2=CCC(CO)CC2)C1(C)C
Compound: [3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol
SMILES: CC1=CCC(C2=CCCC(CO)C2)C1(C)C
Compound: 6-(2,2,3-trimethylcyclopent-3-enyl)-1-oxaspiro[2.5]oct-5-ene
SMILES: CC1=CCC(C2=CCC3(CC2)CO3)C1(C)C
Compound: 4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene
SMILES: CC1=CCC(C(=C)C=C)C1(C)C
Compound: 2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol
SMILES: CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C
Compound: alpha-campholenaldehyde
SMILES: [H]C(=O)CC1CC=C(C)C1(C)C
Compound: 7alpha,24-dihydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: 2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol
SMILES: CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C
Compound: 5beta-cholestane-3alpha,7alpha,24-triol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C
Compound: 7alpha,24-dihydroxycholest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C
Compound: (-)-tashiromine
SMILES: [H][C@@]12CCCN1CCC[C@H]2CO
Compound: (+)-tashiromine
SMILES: [H][C@]12CCCN1CCC[C@@H]2CO
Compound: (-)-citrinin
SMILES: C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C
Compound: 8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid
SMILES: CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2C1C
Compound: 15-cis-zeta-carotene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
Compound: (+)-citrinin
SMILES: C[C@@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@H]1C
Compound: 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde
SMILES: [H]C(=O)C(=C)C1CC=C(C)C1(C)C
Compound: 7alpha,12alpha,24-trihydroxycholest-4-en-3-one
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)C(C)C
Compound: 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: 9,9'-di-cis-zeta-carotene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: 9,9',15-tri-cis-zeta-carotene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)CC\C=C(/C)CCC=C(C)C
Compound: 2-nitroanisole
SMILES: COc1ccccc1[N+]([O-])=O
Compound: (-)-lobeline
SMILES: [H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1
Compound: 5beta-cholestane-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)CCC(O)C(C)C
Compound: estropipate
SMILES: [C@@]12([C@@](C3=C(C=C(OS(=O)(=O)O)C=C3)CC1)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].C1CNCCN1
Compound: 5beta-cholestane-3alpha,7alpha,24,26-tetrol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO
Compound: 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol
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(O)C(C)CO
Compound: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O
Compound: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al
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(O)C(C)C=O
Compound: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O
Compound: etaconazole
SMILES: CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Compound: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O
Compound: beta-phellandrene
SMILES: CC(C)C1CCC(=C)C=C1
Compound: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid
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(O)C(C)C(O)=O
Compound: etacrynic acid
SMILES: CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
Compound: dimethylarsinic acid
SMILES: C[As](C)(O)=O
Compound: ethambutol
SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO
Compound: 7alpha,26-dihydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: ethambutol dihydrochloride
SMILES: [Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO
Compound: (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
SMILES: CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1
Compound: clavulanate
SMILES: [H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\C(O2)=C\CO
Compound: ethyl(trimethyl)silane
SMILES: CC[Si](C)(C)C
Compound: (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
SMILES: CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1
Compound: 1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid
SMILES: CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O
Compound: iron-sulfur-molybdenum cluster
SMILES: S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61
Compound: 1,2-campholide
SMILES: CC1(C)C2CCC1(C)OC(=O)C2
Compound: (R)-chloroquine
SMILES: CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
Compound: trichloroacetaldehyde
SMILES: [H]C(=O)C(Cl)(Cl)Cl
Compound: (23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
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)C[C@H](C)C(O)=O
Compound: ethchlorvynol
SMILES: [H]C(Cl)=CC(O)(CC)C#C
Compound: 7alpha,26-dihydroxycholest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO
Compound: ethidium bromide
SMILES: [Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12
Compound: 7alpha,12alpha,26-trihydroxycholest-4-en-3-one
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)CCCC(C)CO
Compound: 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: alcuronium bromide
SMILES: [Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]
Compound: ethinamate
SMILES: NC(=O)OC1(CCCCC1)C#C
Compound: dimethyl selenite
SMILES: CO[Se](=O)OC
Compound: disodium selenite
SMILES: [Na+].[Na+].[O-][Se]([O-])=O
Compound: roxithromycin
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: eseroline
SMILES: CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21
Compound: erythronolide A
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: ethionamide
SMILES: CCc1cc(ccn1)C(N)=S
Compound: dimethyl sulfite
SMILES: COS(=O)OC
Compound: L-ethionine
SMILES: CCSCC[C@H](N)C(O)=O
Compound: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: 2-trans,6-cis,10-trans-geranylgeranyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: phycocyanobilin
SMILES: CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C
Compound: 4-(trimethylammonio)but-2-enoic acid
SMILES: [H]C(C[N+](C)(C)C)=CC(O)=O
Compound: sn-1-O-(geranylgeranyl)glycerol 3-phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](O)COP(O)(O)=O
Compound: 3-O-(geranylgeranyl)glycerol 1-phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(O)COP(O)(O)=O
Compound: ethosuximide
SMILES: CCC1(C)CC(=O)NC1=O
Compound: ethotoin
SMILES: CCN1C(=O)NC(C1=O)c1ccccc1
Compound: (R)-atropine
SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1
Compound: physostigmine salicylate
SMILES: OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C
Compound: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
SMILES: CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O
Compound: (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid
SMILES: CC\C=C/CC\C=C\C=C/CCCCCCCC(O)=O
Compound: erythromycin A 2'-propanoate
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: Ethyl 2-methylbut-2-enoate
SMILES: CCOC(=O)C(\C)=C\C
Compound: Phytophthora mating hormone alpha1
SMILES: C[C@@H](CO)CCC[C@](C)(O)CCC[C@@H](C)CCC(=O)[C@H](C)CCO
Compound: S-(hydroxymethyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O
Compound: 6-phospho-D-gluconic acid
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: 3-carboxy-2,3-dihydroxypropanoate
SMILES: OC(C(O)C([O-])=O)C(O)=O
Compound: ethyl acetoacetate
SMILES: CCOC(=O)CC(C)=O
Compound: (2R,3S)-3-carboxy-2,3-dihydroxypropanoate
SMILES: O[C@@H]([C@@H](O)C([O-])=O)C(O)=O
Compound: (2S,3R)-3-carboxy-2,3-dihydroxypropanoate
SMILES: O[C@H]([C@H](O)C([O-])=O)C(O)=O
Compound: L-glyceraldehyde 3-phosphate
SMILES: [H]C(=O)[C@@H](O)COP(O)(O)=O
Compound: piperitone
SMILES: CC(C)C1CCC(C)=CC1=O
Compound: (-)-piperitone
SMILES: CC(C)[C@H]1CCC(C)=CC1=O
Compound: (E)-roxithromycin
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one
SMILES: CC(CO)CCCC(C)(O)CCCC(C)CCC(=O)C(C)CCO