MonarchInit/C3PO huggingface dataset:
Compound: beta-D-apiose
SMILES: OC[C@@]1(O)CO[C@@H](O)[C@@H]1O
Compound: herbacetin
SMILES: OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C=C2O
Compound: chlorohydroquinone
SMILES: Oc1ccc(O)c(Cl)c1
Compound: L-histidinal
SMILES: [H]C(=O)[C@@H](N)Cc1c[nH]cn1
Compound: 4-fluorobenzoyl-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)c1ccc(F)cc1
Compound: dTDP-3-dehydro-6-deoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O
Compound: betagarin
SMILES: COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1OCOc1c2OC
Compound: (S)-2-acetyl-2-hydroxybutanoic acid
SMILES: CC[C@](O)(C(C)=O)C(O)=O
Compound: 2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILES: OC(=O)C(\O)=C\c1ccc(O)cc1
Compound: phenylmercury acetate
SMILES: CC(=O)O[Hg]c1ccccc1
Compound: 3-deoxyleucocyanidin
SMILES: OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1
Compound: flavonol 3-O-D-xylosyl-D-glucoside
SMILES: O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: 3-demethylubiquinone-8
SMILES: COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O
Compound: decanoate
SMILES: CCCCCCCCCC([O-])=O
Compound: apigenin 7,4'-dimethyl ether
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)cc2o1
Compound: acetazolamide
SMILES: CC(=O)Nc1nnc(s1)S(N)(=O)=O
Compound: lipid II
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\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)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O
Compound: sitosterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C
Compound: glutaurine
SMILES: S(CCNC(CC[C@@H](C(O)=O)N)=O)(O)(=O)=O
Compound: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate
SMILES: N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O
Compound: prostaglandin D1
SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O
Compound: oxytetracycline
SMILES: [H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
Compound: (R)-norlaudanosoline
SMILES: Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O
Compound: S-hexylglutathione
SMILES: CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: delta-carotene
SMILES: CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C
Compound: (+)-vernolic acid
SMILES: CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O
Compound: beta-D-Galp-(1->3)-D-GlcpNAc
SMILES: [C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O
Compound: diethyl hydrogen phosphate
SMILES: CCOP(O)(=O)OCC
Compound: poststerone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O
Compound: precorrin-3B
SMILES: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O
Compound: thioetheramide PC
SMILES: C(CCCCCCCCCCCC)CCCSC[C@@H](NC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: (5S)-5-amino-3-oxohexanoic acid
SMILES: C(CC(C[C@H](C)N)=O)(O)=O
Compound: 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
SMILES: CC(=O)C1=Nc2c(NCC1)nc(N)[nH]c2=O
Compound: 3-chlorocatechol
SMILES: Oc1cccc(Cl)c1O
Compound: gibberellin A1
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O
Compound: GDP-4-dehydro-6-deoxy-L-mannose
SMILES: C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O
Compound: Apigeninidin
SMILES: Oc1ccc(cc1)-c1ccc2c(O)cc(O)cc2[o+]1
Compound: trans-tetradec-2-enoyl-CoA
SMILES: CCCCCCCCCCC\C=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
Compound: 24-epi-brassinolide
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C
Compound: beta-cadinene
SMILES: [H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C
Compound: 2-methylbenzyl alcohol
SMILES: CC1=C(CO)C=CC=C1
Compound: butin
SMILES: Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1
Compound: 6-chloro-1,3,5-triazine-2,4-diamine
SMILES: Nc1nc(N)nc(Cl)n1
Compound: androstane-3,17-diol
SMILES: [H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]
Compound: digitonin
SMILES: [H][C@@]12O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@@]4([H])C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]34C)[C@]1([H])[C@@H]2O
Compound: D-isoleucine
SMILES: CC[C@@H](C)[C@@H](N)C(O)=O
Compound: caffeine
SMILES: Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Compound: (2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal
SMILES: [H]C(=O)[C@H](C)[C@]1([H])CC[C@](C)(O1)C=C
Compound: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide
SMILES: [H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: D-threo-3-methylmalic acid
SMILES: C[C@H]([C@@H](O)C(O)=O)C(O)=O
Compound: gamma-carotene
SMILES: CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: gibberellin A20
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O
Compound: glyphosate
SMILES: OC(=O)CNCP(O)(O)=O
Compound: L-homoarginine
SMILES: N[C@@H](CCCCNC(N)=N)C(O)=O
Compound: D-ribosylnicotinic acid
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O
Compound: beta-alanyl-L-lysine
SMILES: NCCCC[C@H](NC(=O)CCN)C(O)=O
Compound: (R)-norcoclaurine
SMILES: Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1
Compound: 2-hexaprenyl-6-methoxy-1,4-benzoquinone
SMILES: COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Compound: 1-methoxyphenanthrene
SMILES: COc1cccc2c1ccc1ccccc21
Compound: methacrylyl-CoA
SMILES: CC(=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
Compound: 4-chlorobiphenyl
SMILES: Clc1ccc(cc1)-c1ccccc1
Compound: 3,4-dihydroxybenzenesulfonic acid
SMILES: Oc1ccc(cc1O)S(O)(=O)=O
Compound: L-selenocystathionine
SMILES: N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O
Compound: (S)-prunasin
SMILES: OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-hydroxypropanoyl-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)CCO
Compound: 3-aminobenzenesulfonic acid
SMILES: Nc1cccc(c1)S(O)(=O)=O
Compound: (S)-3-hydroxy-3-methyl-2-oxopentanoate
SMILES: CC[C@](C)(O)C(=O)C([O-])=O
Compound: 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone
SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O
Compound: 7alpha-hydroxyandrost-4-ene-3,17-dione
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C
Compound: 2',6'-dimethoxy-4'-hydroxyacetophenone
SMILES: COc1cc(O)cc(OC)c1C(C)=O
Compound: nonanoyl-CoA
SMILES: CCCCCCCCC(=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: 16alpha-hydroxydehydroepiandrosterone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]
Compound: 4-chlorocatechol
SMILES: Oc1ccc(Cl)cc1O
Compound: lubimin
SMILES: C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C
Compound: P(1),P(3)-bis(5'-adenosyl) triphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: geissospermine
SMILES: [H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\C1=C\C
Compound: acetohydroxamic acid
SMILES: CC(=O)NO
Compound: abequose
SMILES: [H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@@]([H])(C)O
Compound: griseofulvin
SMILES: COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC
Compound: myristoleic acid
SMILES: CCCC\C=C/CCCCCCCC(O)=O
Compound: 3'-dehydro-ATP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)[C@H]1O
Compound: 11beta,17alpha,21-trihydroxypregnenolone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: gentamycin C1a
SMILES: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O
Compound: amphotericin B methyl ester
SMILES: [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2
Compound: 1,2,3,4-tetrachlorodibenzodioxine
SMILES: Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl
Compound: hydroxocobalamin
SMILES: [H]O[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H](O[C@@H]3CO)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O
Compound: 15-cis-phytoene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: N-glycoloyl-D-mannosamine 6-phosphate
SMILES: OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: 1,2-dichloroethane
SMILES: ClCCCl
Compound: P(1),P(4)-bis(uridin-5'-yl) tetraphosphate
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: beta-carotene 5,6-epoxide
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1
Compound: isoferulic acid
SMILES: COc1ccc(\C=C\C(O)=O)cc1O
Compound: beta-erythroidine
SMILES: CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1
Compound: trimethobenzamide
SMILES: COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1
Compound: 4-amino-6-chloro-1,3,5-triazin-2-ol
SMILES: Nc1nc(O)nc(Cl)n1
Compound: nitrobenzene
SMILES: [O-][N+](=O)c1ccccc1
Compound: lokundjoside
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1
Compound: Apoatropine
SMILES: CN1C2CCC1C[C@H](C2)OC(=O)C(=C)c1ccccc1
Compound: dTDP-L-mycarose
SMILES: C[C@@H]1OC(C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 2,3-dihydroxybenzenesulfonic acid
SMILES: Oc1cccc(c1O)S(O)(=O)=O
Compound: cyclohexanecarboxylate
SMILES: [O-]C(=O)C1CCCCC1
Compound: 2-deoxy-alpha-D-ribopyranose
SMILES: O[C@@H]1C[C@H](O)[C@H](O)CO1
Compound: heroin
SMILES: [H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: L-4-hydroxyglutamic semialdehyde
SMILES: N[C@@H](C[C@@H](O)C=O)C(O)=O
Compound: apocynin
SMILES: COC1=C(O)C=CC(=C1)C(C)=O
Compound: resorcinol
SMILES: Oc1cccc(O)c1
Compound: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\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)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O
Compound: Se-methyl-L-selenocysteine
SMILES: C[Se]C[C@H](N)C(O)=O
Compound: 12-dehydro-leukotriene B4
SMILES: CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
Compound: pyrethrin I
SMILES: CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C
Compound: 2-deoxy-L-arabinose
SMILES: [H][C@](O)(CO)[C@]([H])(O)CC=O
Compound: alpha-D-glucose 3-phosphate
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O
Compound: clavaldehyde
SMILES: OC(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O
Compound: prostaglandin A2
SMILES: CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Compound: (S)-methylmalonaldehydic acid
SMILES: C[C@@H](C=O)C(O)=O
Compound: 2-aminobenzimidazole
SMILES: Nc1nc2ccccc2[nH]1
Compound: (5-hydroxyindol-3-yl)acetic acid
SMILES: OC(=O)Cc1c[nH]c2ccc(O)cc12
Compound: thiamine(1+) aldehyde
SMILES: [H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C
Compound: 3',5-dihydroxy-3,4',7-trimethoxyflavone
SMILES: COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O
Compound: (S)-4-hydroxymandelonitrile beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: paraoxon
SMILES: CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Compound: N-glycoloyl-D-mannosaminolactone
SMILES: OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O
Compound: Apodine
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC[C@@H]4OC(=O)C[C@]4(C1)[C@@H]23
Compound: N(6),N(6),O-tridemethylpuromycin 5'-phosphate
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Compound: scillaren A
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1
Compound: 17alpha,21-dihydroxypregnenolone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: pentostatin
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O
Compound: dodecanal
SMILES: CCCCCCCCCCCC=O
Compound: 2-cyanopyridine
SMILES: N#Cc1ccccn1
Compound: N-methyl-4-pyridone-3-carboxamide
SMILES: Cn1ccc(=O)c(c1)C(N)=O
Compound: 2-fluorobenzoate
SMILES: [O-]C(=O)c1ccccc1F
Compound: 2,4-dimethylaniline
SMILES: Cc1ccc(N)c(C)c1
Compound: DDD
SMILES: ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: sulfoglucobrassicin
SMILES: OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: cyanidin cation
SMILES: Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1
Compound: 2',3'-cyclic AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12
Compound: 3-iodo-L-tyrosine
SMILES: IC1=CC(C[C@@H](C(O)=O)N)=CC=C1O
Compound: toluene-4-sulfonic acid
SMILES: Cc1ccc(cc1)S(O)(=O)=O
Compound: Apohyoscine
SMILES: CN1C2C[C@H](CC1[C@@H]1O[C@H]21)OC(=O)C(=C)c1ccccc1
Compound: 4-oxo-4,5-dihydroimidazole-5-acetic acid
SMILES: OC(=O)CC1NC=NC1=O
Compound: keto-neuraminic acid
SMILES: N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: 3,4-dihydroxymandelaldehyde
SMILES: [H]C(=O)C(O)c1ccc(O)c(O)c1
Compound: sodium azide
SMILES: [Na+].[N-]=[N+]=[N-]
Compound: L-erythro-3-methylmalyl-CoA
SMILES: C[C@@H]([C@@H](O)C(O)=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: precorrin-6Y
SMILES: [H][C@]12N=C(\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O
Compound: S-methyl-5-thio-alpha-D-ribose 1-phosphate
SMILES: CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: castanospermine
SMILES: [H][C@]12[C@@H](O)CCN1C[C@H](O)[C@@H](O)[C@@H]2O
Compound: 3,6-anhydro-D-galactose
SMILES: [H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O
Compound: 2,6-dichloro-4-nitroaniline
SMILES: Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O
Compound: fucosterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(C(C)C)=C/C
Compound: (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA
SMILES: CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C
Compound: antheraxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: 3-oxolauroyl-CoA
SMILES: CCCCCCCCCC(=O)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: Apovincamine
SMILES: CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=C2)C(=O)OC)c1ccccc41
Compound: biocytin
SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2
Compound: chloroacetaldehyde
SMILES: [H]C(=O)CCl
Compound: 3-fluoroaniline
SMILES: Nc1cccc(F)c1
Compound: 3-hydroxy-3-methylbutyl-CoA
SMILES: CC(C)(O)CCSCCNC(=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: N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(N[C@H](C(N[C@@H](C(O)=O)C)=O)CCCC(N)C(=O)O)=O)C)C
Compound: 2-naphthylamine
SMILES: Nc1ccc2ccccc2c1
Compound: 6-methylpretetramide
SMILES: C=12C(=CC3=CC(O)=C(C(=C3C1O)O)C(N)=O)C(=C4C=CC=C(C4=C2O)O)C
Compound: apraclonidine
SMILES: Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
Compound: resveratrol
SMILES: [H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1
Compound: (S)-colchicine
SMILES: COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O
Compound: D-fructofuranose 2-phosphate
SMILES: OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: GDP-6-deoxy-L-mannose
SMILES: C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: chlorophyll b
SMILES: CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31
Compound: apraclonidine hydrochloride
SMILES: Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
Compound: L-iduronic acid 2-sulfate
SMILES: O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C(O)=O
Compound: S-sulfo-L-cysteine
SMILES: N[C@@H](CSS(O)(=O)=O)C(O)=O
Compound: 4-fluorobenzoate
SMILES: [O-]C(=O)c1ccc(F)cc1
Compound: glycerone sulfate
SMILES: OCC(=O)COS(O)(=O)=O
Compound: 2-chloro-cis,cis-muconic acid
SMILES: OC(=O)\C=C/C=C(/Cl)C(O)=O
Compound: tryptophan
SMILES: NC(Cc1c[nH]c2ccccc12)C(O)=O
Compound: cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside)
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: transplatin
SMILES: [H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]
Compound: apramycin
SMILES: [H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2
Compound: N-ethylammelide
SMILES: CCNc1nc(O)nc(O)n1
Compound: podorhizol beta-D-glucoside
SMILES: [H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1
Compound: tetracycline
SMILES: [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
Compound: (2,4,5-trichlorophenoxy)acetic acid
SMILES: OC(=O)COc1cc(Cl)c(Cl)cc1Cl
Compound: D-erythrose
SMILES: OC[C@@H](O)[C@@H](O)C=O
Compound: phenyl hydrogen sulfate
SMILES: OS(=O)(=O)Oc1ccccc1
Compound: ubiquinone-0
SMILES: COC1=C(OC)C(=O)C(C)=CC1=O
Compound: alpha-L-rhamnopyranose
SMILES: C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: paraldehyde
SMILES: CC1OC(C)OC(C)O1
Compound: aprobarbital
SMILES: CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
Compound: 7-dehydrodesmosterol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C
Compound: N(8)-acetylspermidine
SMILES: CC(=O)NCCCCNCCCN
Compound: L-erythrulose
SMILES: OC[C@H](O)C(=O)CO
Compound: hydrogenobyrinic acid a,c-diamide
SMILES: [H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O
Compound: melamine
SMILES: Nc1nc(N)nc(N)n1
Compound: 2'-hydroxychalcone
SMILES: Oc1ccccc1C(=O)\C=C\c1ccccc1
Compound: luteone
SMILES: CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O
Compound: dihydrostreptomycin 3''-phosphate
SMILES: CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: tretamine
SMILES: C1CN1c1nc(nc(n1)N1CC1)N1CC1
Compound: cuscohygrine
SMILES: CN1CCC[C@H]1CC(=O)C[C@H]1CCCN1C
Compound: phenylhydrazine
SMILES: NNc1ccccc1
Compound: parathion
SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Compound: 2,5-dichlorophenol
SMILES: Oc1cc(Cl)ccc1Cl
Compound: indan-2-one
SMILES: O=C1Cc2ccccc2C1
Compound: alpha-maltotriose
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)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-methoxy-4-hydroxyphenylglycolaldehyde
SMILES: [H]C(=O)C(O)C1=CC=C(O)C(OC)=C1
Compound: (+)-neomenthyl beta-D-glucoside
SMILES: C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1,3,6,8-tetrachlorodibenzodioxine
SMILES: Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1
Compound: cob(II)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: chaulmoogric acid
SMILES: OC(=O)CCCCCCCCCCCCC1CCC=C1
Compound: 2,5-dihydrophenyl-L-alanine
SMILES: N[C@@H](CC1=CCC=CC1)C(O)=O
Compound: harmalol
SMILES: CC1=NCCc2c1[nH]c1cc(O)ccc21
Compound: 3'-deoxydihydrostreptomycin 3'',6-bisphosphate
SMILES: CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: isoflavanone
SMILES: O=C1C(COc2ccccc12)c1ccccc1
Compound: D-histidine
SMILES: N[C@H](Cc1c[nH]cn1)C(O)=O
Compound: dTDP-alpha-D-desosamine
SMILES: C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C
Compound: (E)-sinapaldehyde
SMILES: [H]C(=O)\C=C\c1cc(OC)c(O)c(OC)c1
Compound: Arabino-galactose
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: (9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene
SMILES: O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21
Compound: (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
SMILES: O[C@H](COP(O)(O)=O)C(=O)C(O)=O
Compound: physostigmine
SMILES: [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C
Compound: streptamine
SMILES: N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-dehydroascorbic acid
SMILES: [H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO
Compound: cocaine
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C
Compound: alpha-aminopropionitrile
SMILES: CC(N)C#N
Compound: N(gamma)-nitro-L-arginine
SMILES: N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O
Compound: 1,8-cineole
SMILES: C[C@@]12CC[C@@H](CC1)C(C)(C)O2
Compound: pent-2-enoyl-CoA
SMILES: [H]C(CC)=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: (Kdo)2-lipid A (E. coli)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O
Compound: 5-methyldeoxycytidine 5'-(trihydrogen diphosphate)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N
Compound: conessine
SMILES: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
Compound: 11beta-hydroxyandrost-4-ene-3,17-dione
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(=O)CC[C@@]21[H]
Compound: mesaconyl-CoA
SMILES: C\C(=C/C(O)=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-aminoisobutyric acid
SMILES: CC(C)(N)C(O)=O
Compound: 2-deoxy-D-gluc-5-ulosonic acid
SMILES: OCC(=O)[C@@H](O)[C@H](O)CC(O)=O
Compound: D-arabino-hex-3-ulose 6-phosphate
SMILES: OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: estriol
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21
Compound: L-glyceraldehyde
SMILES: [H]C(=O)[C@@H](O)CO
Compound: prop-2-ynal
SMILES: C(C#C)=O
Compound: erythronolide B
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@H]1C
Compound: 3,4-dihydroxyphenylacetaldehyde
SMILES: [H]C(=O)Cc1ccc(O)c(O)c1
Compound: all-cis-icosa-8,11,14-trienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=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: diacylglycerol 2-trimethylaminoethylphosphonate
SMILES: P(CC[N+](C)(C)C)(OCC(OC(=O)C)COC(=O)C)(=O)[O-]
Compound: 3,5-dinitro-4-hydroxyphenylpyruvic acid
SMILES: OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O
Compound: (2-methylphenyl)acetonitrile
SMILES: Cc1ccccc1CC#N
Compound: 4,6-diamino-5-formamidopyrimidine
SMILES: Nc1ncnc(N)c1NC=O
Compound: ajugalactone
SMILES: [H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C
Compound: nitrosobenzene
SMILES: O=Nc1ccccc1
Compound: muco-inositol
SMILES: O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: UDP-2-deoxyglucose
SMILES: OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: cis-dodec-3-enoyl-CoA
SMILES: CCCCCCCC\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: 3-ethoxybenzoic acid
SMILES: CCOc1cccc(c1)C(O)=O
Compound: benzonitrile
SMILES: N#Cc1ccccc1
Compound: trans-4-hydroxy-D-proline
SMILES: [C@@H]1(C[C@H](O)CN1)C(O)=O
Compound: 1,2-di-O-sinapoyl-beta-D-glucose
SMILES: COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Compound: luteolin 7-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-methylbenzyl alcohol
SMILES: C1(=CC(=CC=C1)C)CO
Compound: (R)-4-hydroxymandelate
SMILES: O[C@@H](C([O-])=O)c1ccc(O)cc1
Compound: elaidic acid
SMILES: CCCCCCCC\C=C\CCCCCCCC(O)=O
Compound: tolbutamide
SMILES: CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
Compound: (R)-linalool
SMILES: CC(C)=CCC[C@@](C)(O)C=C
Compound: vancomycin
SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2
Compound: (3Z,6Z)-dodecadienoyl-CoA
SMILES: CCCCC\C=C/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: linatine
SMILES: N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O
Compound: cyclohex-1-ene-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=CCCCC1
Compound: O,O-diethyl hydrogen thiophosphate
SMILES: CCOP(O)(=S)OCC
Compound: N-acetyl-beta-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: Aralionine A
SMILES: CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\C=C/NC(=O)[C@@H](NC1=O)C(=O)c1ccccc1)c1ccccc1
Compound: 2-hydroxy-6-oxocyclohexane-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)C1C(O)CCCC1=O
Compound: lupinine
SMILES: [H][C@]12CCCCN1CCC[C@H]2CO
Compound: beta-D-fructofuranose 1,6-bisphosphate
SMILES: O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O
Compound: LY-221481
SMILES: CS(=O)(=O)C1=C(N2N(C[C@H](NC(=O)C(=N/OCC=C)\c3csc(N)n3)C2=O)C1)C(O)=O
Compound: 3,5-dichloro-L-tyrosine
SMILES: N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O
Compound: 3,3',4',5,7-pentahydroxy-8-methoxyflavone
SMILES: COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O
Compound: 2-dehydro-D-galactonate
SMILES: OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O
Compound: plastoquinol-9
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\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O
Compound: 2-hydroxy-5-methyl-cis,cis-muconic semialdehyde
SMILES: [H]C(=O)C(\C)=C/C=C(/O)C(O)=O
Compound: 6-hydroxy-2-oxohexanoic acid
SMILES: OCCCCC(=O)C(O)=O
Compound: aldehydo-D-rhamnose
SMILES: [H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O
Compound: Arborine
SMILES: Cn1c(Cc2ccccc2)nc(=O)c2ccccc12
Compound: prostaglandin E3
SMILES: CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 4'-hydroxyacetophenone
SMILES: CC(=O)c1ccc(O)cc1
Compound: 5,6beta-epoxy-5beta-cholestane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: N-4-hydroxyphenylacetylglutamic acid
SMILES: OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O
Compound: N-acetyl-D-galactosamine
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
Compound: 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid
SMILES: C=1(C(=CN=C(C1O)C)C=O)C(=O)O
Compound: 4-hydroxy-3-iodophenylpyruvic acid
SMILES: OC(=O)C(=O)Cc1ccc(O)c(I)c1
Compound: Arborinine
SMILES: COc1cc2n(C)c3ccccc3c(=O)c2c(O)c1OC
Compound: gibberellin A29
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O
Compound: 3-fluorobenzoyl-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)c1cccc(F)c1
Compound: 21-hydroxypregnenolone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO
Compound: phenylalanine
SMILES: NC(Cc1ccccc1)C(O)=O
Compound: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid
SMILES: CC1=CC(=O)C(CC(O)=O)C1(C)C
Compound: 5beta-cholestane-3alpha,7alpha-diol
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)CCCC(C)C
Compound: O-phosphonohydroxylamine
SMILES: NOP(O)(O)=O
Compound: arbusculin A
SMILES: [H][C@@]12CC[C@@]3(C)CCC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)C2=C
Compound: homocarnosine
SMILES: NCCCC(=O)NC(Cc1c[nH]cn1)C(O)=O
Compound: veratridine
SMILES: [H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1
Compound: acetohexamide
SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Compound: melibiose
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: o-cresol
SMILES: Cc1ccccc1O
Compound: aminoparathion
SMILES: CCOP(=S)(OCC)OC1=CC=C(N)C=C1
Compound: cis-1,2-dithiane-4,5-diol
SMILES: O[C@H]1CSSC[C@H]1O
Compound: alpha-D-galactose
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 2-deoxy-2,3-dehydro-N-acetylneuraminic acid
SMILES: [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: cyanidin 3-O-rutinoside
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: gentiobiose
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: all-trans-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: arbutin 6-phosphate
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1
Compound: uridine 2'-phosphate
SMILES: OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside
SMILES: O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: guanosine 3'-monophosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O
Compound: 3',5'-cyclic dAMP
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1
Compound: rifampicin
SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(C)CC1)c(O)c4c3C2=O
Compound: 4-chlorophenol
SMILES: Oc1ccc(Cl)cc1
Compound: Archangelicin
SMILES: C\C=C(/C)C(=O)OC(C)(C)C1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C=C(C)C
Compound: (2Z,4E)-2-hydroxymuconate(2-)
SMILES: O\C(=C/C=C/C([O-])=O)C([O-])=O
Compound: 5alpha-cholestane-3beta,5,6beta-triol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: beta-mannobiose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: gossypetin 8-rhamnoside
SMILES: C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O
Compound: genistein
SMILES: OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
Compound: N-hydroxytyrosine
SMILES: C=1C=C(C[C@@H](C(=O)O)NO)C=CC1O
Compound: Archangelolide
SMILES: CCC(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2[C@H](OC(=O)C(\C)=C/C)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12
Compound: 6-hydroxycyanidin
SMILES: Oc1ccc(cc1O)-c1[o+]c2cc(O)c(O)c(O)c2cc1O
Compound: 1-hydroxy-2-naphthaldehyde
SMILES: Oc1c(C=O)ccc2ccccc12
Compound: gamma-glutamyl-beta-aminopropiononitrile
SMILES: N[C@@H](CCC(=O)NCCC#N)C(O)=O
Compound: borneol
SMILES: CC1(C)C2CCC1(C)C(O)C2
Compound: 2,2,2-trichloroethanol
SMILES: OCC(Cl)(Cl)Cl
Compound: 2-amino-3-oxoadipic acid
SMILES: NC(C(O)=O)C(=O)CCC(O)=O
Compound: S-methyl-5-thio-D-ribulose 1-phosphate
SMILES: CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O
Compound: kanamycin B
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: prostaglandin B2
SMILES: CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1
Compound: Arctiopicrin
SMILES: CC(CO)C(=O)O[C@H]1C\C(C)=C\CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
Compound: N(1),N(12)-diacetylspermine
SMILES: CC(=O)NCCCNCCCCNCCCNC(C)=O
Compound: pinobanksin
SMILES: O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1
Compound: 1-methylimidazole-4-acetaldehyde
SMILES: Cn1cnc(CC=O)c1
Compound: loracarbef anion
SMILES: N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1
Compound: isobavachalcone
SMILES: CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O
Compound: 2-isopropylmalate(2-)
SMILES: C(C(=O)[O-])C(C(=O)[O-])(O)C(C)C
Compound: Arctolide
SMILES: CC(=O)O[C@H]1C[C@H]2[C@]3(CO3)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@@]2(O)C1=C
Compound: N-acetyl-D-mannosaminolactone
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O
Compound: (4-hydroxy-3-methoxyphenyl)acetaldehyde
SMILES: [H]C(=O)Cc1ccc(O)c(OC)c1
Compound: 24,25-dihydrolanosterol
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C
Compound: methylcobalamin
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](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)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: 5-guanidino-2-oxopentanoic acid
SMILES: OC(=O)C(CCCNC(=N)N)=O
Compound: (+)-catechin 7-O-beta-D-xyloside
SMILES: O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: 2,3,7,8-tetrachlorodibenzodioxine
SMILES: Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl
Compound: Ardisianone
SMILES: CCCCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(C)=O
Compound: harmine
SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc21
Compound: p-cumic acid
SMILES: CC(C)C1=CC=C(C=C1)C(O)=O
Compound: 4,4'-methylene-bis-(2-chloroaniline)
SMILES: Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
Compound: all-cis-docosa-4,7,10,13,16,19-hexaenoic acid
SMILES: C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O
Compound: 5,6,7-trimethoxycoumarin
SMILES: COc1cc2oc(=O)ccc2c(OC)c1OC
Compound: 3,5-dibromo-4-hydroxyphenylpyruvic acid
SMILES: OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1
Compound: all-trans-phytofluene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: Arecaidine
SMILES: CN1CCC=C(C1)C(O)=O
Compound: 13,14-dihydro-Delta(12)-prostaglandin J2
SMILES: CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O
Compound: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)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
Compound: N-acetyl-beta-D-glucosamine 6-sulfate
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O
Compound: ammelide
SMILES: Nc1nc(O)nc(O)n1
Compound: ponasterone A
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C
Compound: N-methyltryptamine
SMILES: CNCCc1c[nH]c2ccccc12
Compound: D-glycero-D-manno-heptose 1-phosphate
SMILES: [H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OP(O)(=O)OC\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)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O
Compound: bis(4-chlorophenyl)acetic acid
SMILES: OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: arecoline
SMILES: COC(=O)C1=CCCN(C)C1
Compound: D-quinovose
SMILES: [H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O
Compound: chloral hydrate
SMILES: OC(O)C(Cl)(Cl)Cl
Compound: digitalin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O
Compound: dibenzofuran
SMILES: c1ccc2c(c1)oc1ccccc21
Compound: L-xylonate
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O
Compound: N(2')-acetylgentamycin C1a
SMILES: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2NC(C)=O)[C@@H]1O
Compound: sodium stibogluconate
SMILES: O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[C@@H](C([O-])=O)[C@@]1([H])O2)O[Sb]12([O-])O[C@@H](C([O-])=O)[C@@]([H])(O1)[C@]([H])(O2)[C@H](O)CO)[C@H](O)CO
Compound: Arenaine
SMILES: C[C@H]1[C@@H]2CCC(C)(C=C)N2C(=N)NC1=O
Compound: 2',4',6'-trihydroxy-3'-formyldihydrochalcone
SMILES: Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O
Compound: 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate
SMILES: [H][C@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C
Compound: 3-hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid
SMILES: COc1cc(O)c(C(O)=O)c(\C=C\c2ccccc2)c1CC=C(C)C
Compound: gibberellin A2 O-beta-D-glucoside
SMILES: [H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one
SMILES: OC1(N(O)C2=C(N(O)C1O)N=C(NC2=O)N)C(O)C(O)CO
Compound: pinocembrin
SMILES: Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1
Compound: 6-oxoprostaglandin F1alpha
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O
Compound: D-asparagine
SMILES: OC([C@@H](CC(N)=O)N)=O
Compound: 2-chloro-1,4-naphthoquinone
SMILES: ClC1=CC(=O)c2ccccc2C1=O
Compound: beta-D-xylose
SMILES: O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O
Compound: 3-(indol-3-yl)propyl phosphate
SMILES: OP(O)(=O)OCCCc1c[nH]c2ccccc12
Compound: cholesterol beta-epoxide
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: quercetin 3,4',7-trissulfate
SMILES: Oc1cc(ccc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O
Compound: 6-oxocyclohex-1-ene-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=CCCCC1=O
Compound: 2-hydroxycyclohexane-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)C1CCCCC1O
Compound: Arene oxide
SMILES: O1C2C=CC=CC12
Compound: 5-hydroxytryptophan
SMILES: NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O
Compound: harmaline
SMILES: COc1ccc2c3CCN=C(C)c3[nH]c2c1
Compound: dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose
SMILES: C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: theophylline
SMILES: Cn1c2nc[nH]c2c(=O)n(C)c1=O
Compound: benzamide
SMILES: NC(=O)c1ccccc1
Compound: Arg-OEt
SMILES: CCOC(=O)[C@@H](N)CCCNC(N)=N
Compound: but-3-ynal
SMILES: [H]C(=O)CC#C
Compound: 2',3'-cyclic GMP
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12
Compound: imidazole-4-methanol
SMILES: OCc1c[nH]cn1
Compound: fustin 3-O-beta-D-galactoside
SMILES: [H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1
Compound: 7-ethoxycoumarin
SMILES: C=1C=C(C=C2C1C=CC(=O)O2)OCC
Compound: kanamycin C
SMILES: N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
Compound: alpha-(hydroxymethyl)serine
SMILES: NC(CO)(CO)C(O)=O
Compound: 3-methylbut-3-enoyl-CoA
SMILES: CC(=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: isomaltose
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Argentine
SMILES: O=C(N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
Compound: 6-alpha-maltosylglucose
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: lupanine
SMILES: [H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2
Compound: petroselinic acid
SMILES: C(C/C=C\CCCCCCCCCCC)CCC(=O)O
Compound: 3alpha-hydroxy-5beta-androstan-17-one
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: erythromycin B
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(=O)[C@H](C)[C@@H](O)[C@H]1C
Compound: daidzein
SMILES: Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Compound: ferrienterobactin(3-)
SMILES: [H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)C1=C4O[Fe-3]56(OC7=CC=CC(=C7O5)C(=O)N2)(OC4=CC=C1)OC1=CC=CC(=C1O6)C(=O)N3
Compound: (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide
SMILES: CCCCCC#C\C=C\C=C\CC\C=C\C(=O)NCC(C)C
Compound: Argyrolobine
SMILES: OC1CCC=C2[C@@H]3C[C@H]([C@@H]4CCCCN4C3)C(=O)N12
Compound: rotenone
SMILES: [H][C@@]1(CC2=C3O[C@]4([H])COC5=C(C=C(OC)C(OC)=C5)[C@]4([H])C(=O)C3=CC=C2O1)C(C)=C
Compound: [hydroxy(phenyl)methyl]succinyl-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(CC(O)=O)C(O)c1ccccc1
Compound: N-acetyl-D-phenylalanine
SMILES: CC(=O)N[C@H](Cc1ccccc1)C(O)=O
Compound: phaseic acid
SMILES: CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C(O)=O
Compound: D-galactosamine 1-phosphate
SMILES: N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O
Compound: 5(S)-HETE
SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(O)=O
Compound: Aricine
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12
Compound: gibberellin A44
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O
Compound: deethylatrazine
SMILES: CC(C)Nc1nc(N)nc(Cl)n1
Compound: cyanidin 3,3',5-tri-O-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: methylmercury chloride
SMILES: C[Hg]Cl
Compound: Aridanin
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C
Compound: 2,6-dihydroxypseudooxynicotine
SMILES: CNCCCC(=O)c1ccc(O)nc1O
Compound: 1,2,4-trichlorobenzene
SMILES: Clc1ccc(Cl)c(Cl)c1
Compound: adenosine 2'-phosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: dihydrodigitoxin
SMILES: [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: D-leucine
SMILES: CC(C)C[C@@H](N)C(O)=O
Compound: alpha-L-arabinose 1-phosphate
SMILES: O[C@H]1CO[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O
Compound: (2S,5R)-methionine sulfoximine
SMILES: CS(=N)(=O)CC[C@H](N)C(O)=O
Compound: S-acetylphosphopantotheine
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O
Compound: N(omega)-methyl-L-arginine
SMILES: C(NC(=N)NC)CC[C@@H](C(=O)O)N
Compound: Aristolindiquinone
SMILES: Cc1ccc(O)c2C(=O)C(C)=C(O)C(=O)c12
Compound: hesperetin
SMILES: COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Compound: 2,4,6-trihydroxybenzophenone
SMILES: Oc1cc(O)c(c(O)c1)C(=O)c1ccccc1
Compound: (+)-(3S,4R)-3,4-dihydroxy-3,4-dihydrofluorene
SMILES: O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2
Compound: p-methoxybenzaldehyde
SMILES: C=1(C=CC(C(=O)[H])=CC1)OC
Compound: indole-3-carbaldehyde
SMILES: C12=C(NC=C1C([H])=O)C=CC=C2
Compound: erythromycin E
SMILES: CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[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(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: dichloroacetate
SMILES: [O-]C(=O)C(Cl)Cl
Compound: papaverine
SMILES: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
Compound: octacosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: (S)-2-amino-6-oxopimelic acid
SMILES: N[C@@H](CCCC(=O)C(O)=O)C(O)=O
Compound: 11beta-hydroxyprogesterone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O
Compound: 2-deoxystreptidine
SMILES: NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2-hydroxy-5-methyl-cis,cis-muconic acid
SMILES: C\C(=C\C=C(\O)C(O)=O)C(O)=O
Compound: aristolochic acid A
SMILES: COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O
Compound: 3-carboxymethylmuconic acid
SMILES: [H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O
Compound: N-acetyl-L-phenylalanyl-L-diiodotyrosine
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O
Compound: 3-hydroxy-3-methyloxindole
SMILES: CC1(O)C(=O)Nc2ccccc12
Compound: N-glycolyl-D-mannosamine
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(=O)CO)C=O
Compound: vomifoliol
SMILES: CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
Compound: (S)-3-hydroxyisobutyryl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](CO)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: Armepavine
SMILES: COc1cc2CCN(C)[C@H](Cc3ccc(O)cc3)c2cc1OC
Compound: (+)-alpha-pinene
SMILES: CC1=CC[C@@H]2C[C@H]1C2(C)C
Compound: 2,3,5-trichlorobenzene-1,4-diol
SMILES: C=1(C(=C(C=C(C1Cl)O)Cl)O)Cl
Compound: 3-oxooctanoyl-CoA
SMILES: CCCCCC(=O)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: coenzyme F430
SMILES: [C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@@H]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC(O)=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC(O)=O)CC(O)=O)=O)CC(O)=O)CCC(O)=O
Compound: fluorene
SMILES: C1C2=CC=CC=C2C2=CC=CC=C12
Compound: dodecyltrimethylammonium bromide
SMILES: [Br-].CCCCCCCCCCCC[N+](C)(C)C
Compound: aurantio-obtusin beta-D-glucoside
SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O
Compound: 6-oxoprostaglandin E1
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O
Compound: Arnebinol
SMILES: C\C1=C/Cc2cc(OC\C(C)=C\CC1)ccc2O
Compound: hellebrin
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1
Compound: beta-L-arabinofuranose
SMILES: OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
Compound: aldehydo-N-acetyl-D-mannosamine 6-phosphate
SMILES: C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)C)=O
Compound: 3,5-dinitro-L-tyrosine
SMILES: N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: (S)-3-hydroxyhexanoyl-CoA
SMILES: CCC[C@H](O)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: brassinolide
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
Compound: 6-methylthiopurine
SMILES: CSc1ncnc2[nH]cnc12
Compound: Arnebinone
SMILES: COC1=C(OC)C(=O)C2=C(C(CCC2(C)C=C)C(C)=C)C1=O
Compound: 5-aminoimidazole-4-carboxylic acid
SMILES: Nc1[nH]cnc1C(O)=O
Compound: 5-methoxyindole-3-acetic acid
SMILES: O(C)C1=CC2=C(NC=C2CC(O)=O)C=C1