MonarchInit/C3PO huggingface dataset:
Compound: N-benzyloxycarbonyl-L-leucine
SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)=O
Compound: capsidiol
SMILES: C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C
Compound: N(6),N(6)-dimethyladenosine
SMILES: CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: oligomycin A
SMILES: CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C
Compound: cyclohexane-1,4-dione
SMILES: O=C1CCC(=O)CC1
Compound: 5-chloro-3-methylcatechol
SMILES: Cc1cc(Cl)cc(O)c1O
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-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)N[C@@H](CCCCN)C(O)=O
Compound: Arnicolide A
SMILES: C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2OC(C)=O)OC1=O
Compound: 3-hydroxyisovaleryl-CoA
SMILES: CC(C)(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: gentamycin C2
SMILES: [H][C@](C)(N)[C@]1([H])CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1
Compound: (S)-1-aminopropan-2-yl phosphate
SMILES: C[C@@H](CN)OP(O)(O)=O
Compound: dTDP-4-acetamido-4,6-dideoxy-D-glucose
SMILES: C[C@H]1OC(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@@H](O)[C@@H]1NC(C)=O
Compound: 2-deoxystreptamine
SMILES: N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-alpha-glutamyl phosphate
SMILES: N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O
Compound: hydantoin-5-propionic acid
SMILES: OC(=O)CCC1NC(=O)NC1=O
Compound: quercetin 3-O-beta-D-glucofuranoside
SMILES: [H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: glutamine
SMILES: NC(CCC(N)=O)C(O)=O
Compound: 2-chlorobenzoate
SMILES: [O-]C(=O)c1ccccc1Cl
Compound: precorrin-3A
SMILES: C\C1=C2\N\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O
Compound: xylobiose
SMILES: O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: 1D-3-O-methyl-myo-inositol
SMILES: CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: indol-3-ylacetaldehyde oxime
SMILES: C1=CC=CC=2C(=CNC12)CC=NO
Compound: chlorhexidine gluconate
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Compound: (S)-nornicotine
SMILES: C1CN[C@@H](C1)c1cccnc1
Compound: 6-methoxyluteolin 7-alpha-L-rhamnoside
SMILES: COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1
Compound: alloxanthine
SMILES: O=c1[nH]c2[nH]ncc2c(=O)[nH]1
Compound: 3-aminobutyryl-CoA
SMILES: CC(N)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: 3,6-dichlorocatechol
SMILES: Oc1c(Cl)ccc(Cl)c1O
Compound: L-fucopyranose 1-phosphate
SMILES: C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: tetrahydrocortisol
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: flavonol 3-O-D-xylosyl-D-galactoside
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: (+)-coniine
SMILES: CCC[C@H]1CCCCN1
Compound: 3,4-dihydroxycinnamaldehyde
SMILES: Oc1ccc(\C=C\C=O)cc1O
Compound: 11-deoxycortisol
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: (S)-3-hydroxydecanoyl-CoA
SMILES: CCCCCCC[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: 2-dehydro-D-xylonate
SMILES: [O-]C(C([C@]([C@@](CO)(O)[H])(O)[H])=O)=O
Compound: naringenin 7-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: trioxsalen
SMILES: Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
Compound: 4-hydroxy-L-threonine
SMILES: OC(=O)[C@@H](N)[C@H](O)CO
Compound: erythromycin D
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[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: scilliroside
SMILES: [H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21O)OC(C)=O)C1=COC(=O)C=C1
Compound: dihydrostreptomycin 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](O[C@@H](C)[C@]1(O)CO)O[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: malonamoyl-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)CC(N)=O
Compound: 3,5-dibromo-L-tyrosine
SMILES: N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O
Compound: lactose 6'-phosphate
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: L-2-aminobutyrate
SMILES: CC[C@H](N)C([O-])=O
Compound: 2-hydroxyacetophenone
SMILES: C=1(C(CO)=O)C=CC=CC1
Compound: 3-O-alpha-mycarosylerythronolide B
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[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: 5,6beta-epoxy-5alpha-cholestan-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: pyridine-3-carbaldehyde
SMILES: N=1C=C(C=CC1)C=O
Compound: mescaline
SMILES: COc1cc(CCN)cc(OC)c1OC
Compound: 4-hydroxycinnamaldehyde
SMILES: Oc1ccc(cc1)\C=C\C=O
Compound: 1-deoxy-D-xylulose
SMILES: CC(=O)[C@@H](O)[C@H](O)CO
Compound: beta-santonin
SMILES: [H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@@H]2C
Compound: (-)-beta-pinene
SMILES: CC1(C)[C@H]2CCC(=C)[C@@H]1C2
Compound: 2-heptyl-4-hydroxyquinoline N-oxide
SMILES: CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
Compound: 4-amino-6-(ethylamino)-1,3,5-triazin-2-ol
SMILES: CCNc1nc(N)nc(O)n1
Compound: all-cis-5,8,11,14,17-icosapentaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: phorbol 13-decanoate 12-tiglate
SMILES: [H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C
Compound: 4,5-leukotriene A4
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O
Compound: novobiocin
SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
Compound: 6-pyruvoyl-7,8-dihydropterin
SMILES: CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O
Compound: vitamin K epoxide
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O
Compound: antioside
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[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1
Compound: solanidine
SMILES: [H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C
Compound: dTDP-3-amino-3,4,6-trideoxy-D-glucose
SMILES: C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 6-acetamido-2-oxohexanoic acid
SMILES: CC(=O)NCCCCC(=O)C(O)=O
Compound: plastoquinone-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\CC1=CC(=O)C(C)=C(C)C1=O
Compound: L-guluronic acid
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: (R)-3-methyl-2-oxovaleric acid
SMILES: CC[C@@H](C)C(=O)C(O)=O
Compound: 4-hydroxycinnamyl alcohol
SMILES: OCC=Cc1ccc(O)cc1
Compound: (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
SMILES: CCCCC\C=C/CC\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: 2-amino-3-phosphonopropanoic acid
SMILES: NC(CP(O)(O)=O)C(O)=O
Compound: [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine
SMILES: ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1
Compound: (R)-1-aminopropan-2-yl phosphate
SMILES: C[C@H](CN)OP(O)(O)=O
Compound: S(8)-glutaryldihydrolipoamide
SMILES: NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O
Compound: 4-dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
SMILES: [H][C@@]12CC3=C(C)C4=C(Cl)C=CC(O)=C4C(O)=C3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C2=O
Compound: beta-D-glucosamine
SMILES: N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: enol-oxaloacetic acid
SMILES: OC(=O)\C=C(/O)C(O)=O
Compound: (+-)-trans-acenaphthene-1,2-diol
SMILES: O[C@H]1[C@H](O)c2cccc3cccc1c23
Compound: cis-4-hydroxy-L-proline
SMILES: [C@H]1(C[C@H](O)CN1)C(O)=O
Compound: butan-2-one
SMILES: CCC(C)=O
Compound: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O
Compound: Aromatized C-1027 chromophore
SMILES: COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2cc(O)c(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)N(C)C)c(Cl)c2
Compound: P(1),P(4)-bis(5'-xanthosyl) 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)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Compound: 4-de(dimethylamino)-4-oxoanhydrotetracycline
SMILES: C12=C(C[C@]3(C(C(O)=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C
Compound: triacontan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: Aromatized deshydroxy-C-1027 chromophore
SMILES: COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2ccc(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)N(C)C)c(Cl)c2
Compound: 2,2-bis(4-chlorophenyl)ethanol
SMILES: OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: allicin
SMILES: C=CCSS(=O)CC=C
Compound: eriodictyol
SMILES: Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1
Compound: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid
SMILES: Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O
Compound: hexacosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: 5-hydroxyimidazole-4-acetic acid
SMILES: C=1NC(=C(CC(=O)O)N1)O
Compound: gentamycin A
SMILES: CN[C@@H]1[C@@H](O)CO[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](O)[C@H]3N)[C@@H]2O)[C@H]1O
Compound: Aromoline
SMILES: COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@H]6N(C)CCc7c6cc(Oc1cc23)c(O)c7OC)cc5)c4
Compound: p-chloromercuribenzoic acid
SMILES: OC(=O)c1ccc([Hg]Cl)cc1
Compound: coproporphyrin I
SMILES: Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C
Compound: 3-oxohexanoic acid
SMILES: CCCC(=O)CC(O)=O
Compound: 6-methoxy-2-octaprenyl-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)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Compound: alpha-carotene
SMILES: CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: cyanidin 3-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: beta-hexachlorocyclohexane
SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
Compound: (+)-dihydromyricetin
SMILES: O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1
Compound: digitogenin
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2
Compound: 4alpha-methylcholest-8-en-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C
Compound: phyllohydroquinone
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O
Compound: 2,6-dichlorobenzamide
SMILES: NC(=O)c1c(Cl)cccc1Cl
Compound: delphinidin
SMILES: Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1
Compound: GDP-3,6-dideoxy-D-galactose
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[C@H]1O
Compound: (2,6-dihydroxyphenyl)acetate
SMILES: Oc1cccc(O)c1CC([O-])=O
Compound: 15-oxoprostaglandin F2alpha
SMILES: CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: cyclohexa-1,4-diene-1-carbonyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1
Compound: vincristine
SMILES: [H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC
Compound: 3D-3,5/4-trihydroxycyclohexane-1,2-dione
SMILES: O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O
Compound: 3'-phosphoadenylyl selenate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
Compound: (20S)-20-hydroxypregn-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O
Compound: 3-selenino-L-alanine
SMILES: N[C@@H](C[Se](O)=O)C(O)=O
Compound: D-arabinitol 1-phosphate
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O
Compound: L-threo-3-methylmalic acid
SMILES: C[C@@H]([C@H](O)C(O)=O)C(O)=O
Compound: 2,6-dichlorophenol
SMILES: Oc1c(Cl)cccc1Cl
Compound: D-alpha-glutamyl phosphate
SMILES: N[C@H](CCC(O)=O)C(=O)OP(O)(O)=O
Compound: maltotetraose
SMILES: OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
Compound: 4-amino-4-de(dimethylamino)anhydrotetracycline
SMILES: [C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N)O)=O)O)[H]
Compound: ajmaline
SMILES: [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]
Compound: aspidospermine
SMILES: [H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1cccc(OC)c1N2C(C)=O)[C@@]34[H]
Compound: 4-hydroxy-6-methylpretetramide
SMILES: C=12C(=CC3=C(C(O)=C(C(=C3C1O)O)C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C
Compound: acetaldehyde oxime
SMILES: [H]C(C)=NO
Compound: 1-O-palmitoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C
Compound: 4-(hydroxyamino)quinoline N-oxide
SMILES: ONc1cc[n+]([O-])c2ccccc12
Compound: 3,5-dihydro-4H-imidazol-4-one
SMILES: O=C1CN=CN1
Compound: proanthocyanidin A2
SMILES: O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: gamma-amino-gamma-cyanobutanoic acid
SMILES: NC(CCC(O)=O)C#N
Compound: phosphoglycolohydroxamic acid
SMILES: ONC(=O)COP(O)(O)=O
Compound: m-tolualdehyde
SMILES: Cc1cccc(C=O)c1
Compound: 7alpha,12alpha-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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C
Compound: (2-hydroxyphenyl)acetic acid
SMILES: OC(=O)Cc1ccccc1O
Compound: D-tyrosine
SMILES: N[C@H](Cc1ccc(O)cc1)C(O)=O
Compound: artabsin
SMILES: [H][C@@]12CC[C@](C)(O)C3=CCC(C)=C3[C@@]1([H])OC(=O)[C@H]2C
Compound: aldehydo-L-lyxose
SMILES: C([C@H](O)[C@H](O)[C@@H](O)CO)=O
Compound: aldehydo-L-iduronic acid
SMILES: O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Compound: N-acetylhistamine
SMILES: CC(=O)NCCc1c[nH]cn1
Compound: isovaleric acid
SMILES: CC(C)CC(O)=O
Compound: polypodine B
SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Compound: reserpine
SMILES: [H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2
Compound: m-xylene
SMILES: Cc1cccc(C)c1
Compound: 2-chloromaleylacetic acid
SMILES: OC(=O)CC(=O)\C=C(\Cl)C(O)=O
Compound: Artecanin
SMILES: C[C@]12O[C@H]1[C@H]1O[C@@]11[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]1(C)O
Compound: 5-methylbarbituric acid
SMILES: CC1C(=O)NC(=O)NC1=O
Compound: decanoyl-CoA
SMILES: CCCCCCCCCC(=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: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
SMILES: CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Compound: N-acetyl-beta-D-galactosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
Compound: acadesine
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
Compound: kaempferol
SMILES: Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: Arteglasin A
SMILES: CC(=O)O[C@H]1CC(C)=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Compound: tolazoline
SMILES: C1CN=C(Cc2ccccc2)N1
Compound: gitoxin
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]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: dTDP-D-glucuronate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O
Compound: arsonoacetic acid
SMILES: OC(=O)C[As](O)(O)=O
Compound: cytidine 2'-phosphate
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1
Compound: 2,5-dihydroxybenzaldehyde
SMILES: [H]C(=O)c1cc(O)ccc1O
Compound: Artemisiifolin
SMILES: C\C1=C/CC\C(CO)=C\[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C
Compound: pelargonidin chloride
SMILES: [Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O
Compound: dTDP-3,4-didehydro-2,6-dideoxy-D-glucose
SMILES: C[C@H]1OC(CC(=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: Se-methyl-L-selenomethionine
SMILES: [C@H](CC[Se+](C)C)(C(O)=O)N
Compound: N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine
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(O)=O)CCCC(N)C(=O)O)=O)C)C
Compound: acetoacetamide
SMILES: CC(=O)CC(N)=O
Compound: 1,2-dihydronaphthalene-1,2-diol
SMILES: OC1C=Cc2ccccc2C1O
Compound: biphenyl-2,2',3-triol
SMILES: C1(C2=CC=CC=C2O)=CC=CC(=C1O)O
Compound: alpha-D-xylose
SMILES: O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O
Compound: Artemisin
SMILES: C[C@H]1[C@H]2[C@H](OC1=O)C1=C(C)C(=O)C=C[C@]1(C)C[C@@H]2O
Compound: 2,4,5-trichlorophenol
SMILES: Oc1cc(Cl)c(Cl)cc1Cl
Compound: kolaflavanone
SMILES: COc1ccc(cc1O)[C@H]1Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)c(O)cc(O)c2C(=O)[C@@H]1O
Compound: 4-hydroxybutyryl-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)CCCO
Compound: 2',6'-dihydroxy-4'-methoxydihydrochalcone
SMILES: COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1
Compound: alpha-D-galactose 6-sulfate
SMILES: S(OC[C@@H]1[C@@H]([C@@H]([C@@H](O)[C@H](O1)O)O)O)(O)(=O)=O
Compound: (KDO)2-lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[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](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: rutin
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-oxodecanoyl-CoA
SMILES: CCCCCCCC(=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: quercetin 7-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: artemorin
SMILES: C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1
Compound: GDP-4-dehydro-L-fucose
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: cob(I)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: 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
SMILES: [H][C@@](C)(CCC(=O)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)[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: 1,2-dibromoethane
SMILES: BrCCBr
Compound: 3-hydroxyindolin-2-one
SMILES: OC1C(=O)Nc2ccccc12
Compound: all-trans-dehydroretinal
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O
Compound: 5beta-cholestane-3alpha,7alpha,26-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)CCCC(C)CO
Compound: 2-deoxy-D-ribofuranose 1-phosphate
SMILES: OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O
Compound: alpha-D-lyxopyranose
SMILES: O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O
Compound: digitoxin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)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: valinomycin
SMILES: CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
Compound: 4-fluoroaniline
SMILES: Nc1ccc(F)cc1
Compound: D-glucuronate 1-phosphate
SMILES: O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O
Compound: D-pinitol
SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-(indol-3-yl)-2-oxobutyric acid
SMILES: CC(C(=O)C(O)=O)c1c[nH]c2ccccc12
Compound: alpha-D-ribulose
SMILES: OC[C@]1(O)OC[C@@H](O)[C@H]1O
Compound: selenocystine
SMILES: NC(C[Se][Se]CC(N)C(O)=O)C(O)=O
Compound: ajugose
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-chloro-2,2-bis(4-chlorophenyl)ethane
SMILES: ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
SMILES: COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
Compound: cyclohexane-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)C1CCCCC1
Compound: 2,5-dichloro-cis,cis-muconic acid
SMILES: OC(=O)C(\Cl)=C/C=C(/Cl)C(O)=O
Compound: Arvensoside A
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[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(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: farnesoyl-CoA
SMILES: [H]C(CCC(C)=C([H])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(C)CCC=C(C)C
Compound: beta-D-mannose
SMILES: OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: 1,2-dihydroxyfluorene
SMILES: C=12C=CC=CC1C3=C(C2)C(=C(C=C3)O)O
Compound: L-xylulose 1-phosphate
SMILES: OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O
Compound: 4,4'-dihydroxy-3,5-dimethoxydihydrostilbene
SMILES: COc1cc(CCc2ccc(O)cc2)cc(OC)c1O
Compound: rescinnamine
SMILES: [H][C@]12C[C@@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2
Compound: (R)-3-hydroxyoctanoyl-CoA
SMILES: CCCCC[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: L-glutamate methyl ester
SMILES: COC(=O)[C@@H](N)CCC(O)=O
Compound: 2,6-dihydroxycyclohexane-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)CCCC1O
Compound: 2-hydroxyglutaryl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O
Compound: epsilon-caprolactam
SMILES: O=C1CCCCCN1
Compound: 3-mercaptolactic acid
SMILES: O[C@@H](CS)C(O)=O
Compound: UDP-N-acetyl-D-mannosaminouronic acid
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Compound: cupreine
SMILES: [H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(O)cc12
Compound: gossypol
SMILES: [H]C(=O)C1=C(O)C(O)=C(C(C)C)C2=C1C(O)=C(C(C)=C2)C1=C(O)C2=C(C=C1C)C(C(C)C)=C(O)C(O)=C2C([H])=O
Compound: 4-carboxy-4'-sulfoazobenzene
SMILES: OC(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S(O)(=O)=O
Compound: verbascose
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: D-threose
SMILES: C([C@H]([C@@H](C(=O)[H])O)O)O
Compound: 3'-deoxydihydrostreptomycin 6-phosphate
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[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: ricinoleic acid
SMILES: OC(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O
Compound: quinidine
SMILES: [H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12
Compound: (S)-nororientaline
SMILES: COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O
Compound: 4-hydroxyphenylacetylglycine
SMILES: OC(=O)CNC(=O)Cc1ccc(O)cc1
Compound: isoorientin 2''-O-rhamnoside
SMILES: C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: (-)-(2R,3R)-2,3-dihydroxybutanamide
SMILES: C[C@@H](O)[C@@H](O)C(N)=O
Compound: siroheme
SMILES: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O
Compound: (L-Seryl)adenylate
SMILES: N[C@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: farnesol
SMILES: [H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C
Compound: beta-D-fructofuranose 2,6-bisphosphate
SMILES: OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O
Compound: (+)-syringaresinol beta-D-glucoside
SMILES: [H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1
Compound: isofucosterol
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: coproporphyrinogen I
SMILES: Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O
Compound: N-benzoyl-4-methoxyanthranilic acid
SMILES: COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1
Compound: 1-O-oleoyl-sn-glycero-3-phosphocholine
SMILES: O(C[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)P(OCC[N+](C)(C)C)(=O)[O-]
Compound: (S)-norreticuline
SMILES: COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O
Compound: p-tolualdehyde
SMILES: Cc1ccc(C=O)cc1
Compound: 1,4-dichlorobenzene
SMILES: Clc1ccc(Cl)cc1
Compound: licoisoflavone A
SMILES: CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O
Compound: triethanolamine
SMILES: OCCN(CCO)CCO
Compound: campesterol
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](C)C(C)C
Compound: 1H-indol-3-amine
SMILES: Nc1c[nH]c2ccccc12
Compound: (3Z,6Z,9Z)-dodecatrienol
SMILES: CC\C=C/C\C=C/C\C=C/CCO
Compound: precorrin-8X
SMILES: [H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O
Compound: 3-hydroxypyridin-4(1H)-one
SMILES: O=C1C=CNC=C1O
Compound: 3-phenylpropionic acid
SMILES: OC(=O)CCc1ccccc1
Compound: (S)-3-hydroxyoctanoyl-CoA
SMILES: CCCCC[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: 2-isopropylmalic acid
SMILES: C(C(=O)O)C(C(=O)O)(O)C(C)C
Compound: 3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone
SMILES: COC1=CC(=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: 2',3'-cyclic UMP
SMILES: OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)n1ccc(=O)[nH]c1=O
Compound: isobutyronitrile
SMILES: C(C#N)(C)C
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid
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)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Compound: 2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine
SMILES: [H]C(=O)N(C)c1c(N)nc(N)nc1O
Compound: 2-oxopentanoate
SMILES: CCCC(=O)C([O-])=O
Compound: beta-D-fructofuranose
SMILES: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
Compound: ammeline
SMILES: Nc1nc(N)nc(O)n1
Compound: 3-O-methylgallic acid
SMILES: COc1cc(cc(O)c1O)C(O)=O
Compound: 2-(hydroxymethyl)anthraquinone
SMILES: OCc1ccc2C(=O)c3ccccc3C(=O)c2c1
Compound: (S)-norlaudanosoline
SMILES: Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O
Compound: 2-propylmalic acid
SMILES: CCCC(O)(CC(O)=O)C(O)=O
Compound: 3-methyl-2-oxovalerate
SMILES: CCC(C)C(=O)C([O-])=O
Compound: N-acetyl-D-galactosaminate
SMILES: CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O
Compound: alpha-D-manno-heptulopyranose
SMILES: OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: (R)-norreticuline
SMILES: COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O
Compound: ascaridole
SMILES: CC(C)C12CCC(C)(OO1)C=C2
Compound: (-)-alpha-pinene
SMILES: CC1=CC[C@H]2C[C@@H]1C2(C)C
Compound: gamma-linolenic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
Compound: D-ribose 5-diphosphate
SMILES: [H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O
Compound: galactitol 1-phosphate
SMILES: OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O
Compound: 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one
SMILES: Cn1cnc2nc(N)[nH]c(=O)c12
Compound: 3-fluorobenzoate
SMILES: [O-]C(=O)c1cccc(F)c1
Compound: leukotriene D4
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
Compound: 11-dehydro-thromboxane B2
SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 1,2-epoxy-1,2-dihydrophenanthrene
SMILES: O1C2C=Cc3c(ccc4ccccc34)C12
Compound: Asclepin
SMILES: C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Compound: cuminaldehyde
SMILES: CC(C)c1ccc(C=O)cc1
Compound: 3-oxopropanoyl-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)CC=O
Compound: tetryzoline
SMILES: C1CC(C2=NCCN2)c2ccccc2C1
Compound: alpha-cellobiose
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: 1,4-dihydroxy-2-methylanthraquinone
SMILES: Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Compound: 7-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILES: COc1cc(O)c-2c(CCc3cc(O)ccc-23)c1
Compound: 5-hydroxy-2,4-dioxopentanoic acid
SMILES: OCC(=O)CC(=O)C(O)=O
Compound: cytarabine
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Compound: N,N'-diacetylchitobiose
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: kynurenine
SMILES: NC(CC(=O)c1ccccc1N)C(O)=O
Compound: 4-acetamidobutanoyl-CoA
SMILES: CC(=O)NCCCC(=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: podecdysone B
SMILES: [H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1
Compound: dehydroepiandrosterone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Compound: ascorbic acid 2-sulfate
SMILES: OCC(O)[C@H]1OC(=O)C(OS(O)(=O)=O)=C1O
Compound: S(8)-(2-methylbutanoyl)dihydrolipoamide
SMILES: CCC(C)C(=O)SCCC(S)CCCCC(N)=O
Compound: N-acetyl-2,7-anhydro-alpha-neuraminic acid
SMILES: [H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO
Compound: 21-deoxycortisol
SMILES: C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(C)=O)O)C)[H])[H])[H])C)=O
Compound: cyclic 2,3-bisphospho-D-glyceric acid
SMILES: OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1
Compound: Ascosalitoxin
SMILES: CCC(C)C(=O)C(C)c1cc(O)c(C)c(O)c1C=O
Compound: 20-hydroxy-leukotriene E4
SMILES: N[C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O
Compound: chenodeoxycholoyl-CoA
SMILES: [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: N(alpha)-t-butoxycarbonyl-L-leucine
SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=O
Compound: dihydrostreptomycin 3'alpha-phosphate
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: narirutin
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: trans-hex-2-enoyl-CoA
SMILES: CCC\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: ethyl (R)-3-hydroxybutanoate
SMILES: CCOC(=O)C[C@@H](C)O
Compound: 3-isopropylcatechol
SMILES: CC(C)c1cccc(O)c1O
Compound: eriocitrin
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: asebogenin
SMILES: COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1
Compound: 3-hydroxy-3-methyl-2-oxopentanoic acid
SMILES: CCC(C)(O)C(=O)C(O)=O
Compound: 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
SMILES: COC1=CC(=O)C(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: beta-alanyl-L-arginine
SMILES: NCCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: 5-hydroxykynurenamine
SMILES: NCCC(=O)c1cc(O)ccc1N
Compound: palmitoleic acid
SMILES: C(CCCCCCC/C=C\CCCCCC)(=O)O
Compound: O-decanoyl-L-carnitine
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O
Compound: L-allothreonine
SMILES: C([C@H]([C@@H](O)C)N)(=O)O
Compound: 4-hydroxyphenylglyoxylic acid
SMILES: OC(=O)C(=O)c1ccc(O)cc1
Compound: Asebotoxin II
SMILES: CCC(=O)O[C@@H]1[C@H]2CC[C@H]3C(=C)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O
Compound: 3'-dehydro-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)C(=O)[C@H]1O
Compound: D-glycero-D-manno-heptose 7-phosphate
SMILES: [H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O
Compound: 9,10-dihydroxyoctadecanoic acid
SMILES: CCCCCCCCC(O)C(O)CCCCCCCC(O)=O
Compound: 3-oxotetradecanoyl-CoA
SMILES: CCCCCCCCCCCC(=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: trans-vaccenic acid
SMILES: CCCCCC\C=C\CCCCCCCCCC(O)=O
Compound: thromboxane B2
SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: alpha-D-mannose
SMILES: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: asiatic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO
Compound: gibberellin A19
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O
Compound: 1-linoleoyl-sn-glycero-3-phosphocholine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 4-nitroacetophenone
SMILES: CC(=O)c1ccc(cc1)[N+]([O-])=O
Compound: formyl-5-hydroxykynurenamine
SMILES: NCCC(=O)c1cc(O)ccc1NC=O
Compound: 2,6-dimethylaniline
SMILES: Cc1cccc(C)c1N
Compound: (4-chlorophenoxy)acetate
SMILES: [O-]C(=O)COc1ccc(Cl)cc1
Compound: Asimicin
SMILES: CCCCCCCCCC[C@@H](O)[C@H]1CCC(O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@H](O)CC1=C[C@H](C)OC1=O
Compound: 2-hydroxy-17beta-estradiol
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21
Compound: L-xylo-hex-3-ulonolactone
SMILES: [H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO
Compound: picolinic acid
SMILES: OC(=O)c1ccccn1
Compound: doxorubicin
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Compound: 17alpha-hydroxypregnenolone
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: biochanin A 7-O-beta-D-glucoside
SMILES: COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
Compound: 3,4-dihydroxyfluorene
SMILES: C12=C(C=CC=C1)CC=3C2=C(C(=CC3)O)O
Compound: 3-demethylubiquinone-6
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)CCC=C(C)C)C1=O
Compound: 2,4,6-trichlorophenol
SMILES: Oc1c(Cl)cc(Cl)cc1Cl
Compound: 2',6'-dihydroxy-4'-methoxyacetophenone
SMILES: COC1=CC(O)=C(C(C)=O)C(O)=C1
Compound: 3-oxo-3-phenylpropionic acid
SMILES: OC(=O)CC(=O)c1ccccc1
Compound: 1D-6-O-methyl-myo-inositol
SMILES: CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: 4,4'-dichlorodiphenylmethane
SMILES: Clc1ccc(Cc2ccc(Cl)cc2)cc1
Compound: alpha-D-ribose 1-diphosphate
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: uroporphyrinogen I
SMILES: OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O
Compound: 2-deoxy-D-ribose 1,5-bisphosphate
SMILES: O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O
Compound: p-cymene
SMILES: CC(C)c1ccc(C)cc1
Compound: aspartame
SMILES: C(C[C@@H](C(N[C@@H](CC1=CC=CC=C1)C(=O)OC)=O)N)(=O)O
Compound: norlaudanosoline
SMILES: Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O
Compound: alpha-licanic acid
SMILES: CCCC\C=C\C=C\C=C/CCCCC(=O)CCC(O)=O
Compound: alpha-L-arabinofuranose
SMILES: OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O
Compound: 4-hydroxyphenylacetyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1
Compound: 3,3',5'-triiodothyronine
SMILES: NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
Compound: hesperidin
SMILES: COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
Compound: gamma-glutamyl-Se-methylselenocysteine
SMILES: C(NC(CCC(C(=O)O)N)=O)(C[Se]C)C(O)=O
Compound: liquiritigenin
SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1
Compound: 1-formylindan-2-one
SMILES: [H]C(=O)C1C(=O)Cc2ccccc12
Compound: Aspecioside
SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@@H]4O[C@]44[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O
Compound: atherospermidine
SMILES: COc1c2OCOc2c2-c3ccccc3C(=O)c3nccc1c23
Compound: 1-S-hexadecyl-2-O-[hexadecyl(hydroxy)phosphoryl]-1-thio-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC
Compound: gentianose
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: zinc protoporphyrin
SMILES: CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Zn]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2
Compound: primeverose
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Compound: (+)-ureidoglycolic acid
SMILES: NC(=O)N[C@H](O)C(O)=O
Compound: paraquat dichloride
SMILES: [Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1
Compound: nitroglycerin
SMILES: [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
Compound: quinoline-3,4-diol
SMILES: Oc1cnc2ccccc2c1O
Compound: L-glucitol
SMILES: OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
Compound: Aspergillic acid
SMILES: CCC(C)c1cnc(CC(C)C)c(=O)n1O
Compound: serotonin
SMILES: C1=CC(=CC=2C(=CNC12)CCN)O
Compound: isoglutamic acid
SMILES: NC(CC(O)=O)CC(O)=O
Compound: erucic acid
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O
Compound: coumarin
SMILES: O=C1OC2=CC=CC=C2C=C1
Compound: m-toluate
SMILES: Cc1cccc(c1)C([O-])=O
Compound: D-alpha-aminobutyric acid
SMILES: CC[C@@H](N)C(O)=O
Compound: 2-iodobenzoic acid
SMILES: OC(=O)c1ccccc1I
Compound: quinoline-4,6-diol
SMILES: Oc1ccc2nccc(O)c2c1
Compound: asperlicin
SMILES: C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC5(C=6C=CC=CC6N7C5N[C@](C7=O)(CC(C)C)[H])O)=O)=O
Compound: stearolic acid
SMILES: CCCCCCCCC#CCCCCCCCC(O)=O
Compound: pyridoxine 5'-phosphate
SMILES: Cc1ncc(COP(O)(O)=O)c(CO)c1O
Compound: D-2-aminopentanoic acid
SMILES: CCC[C@@H](N)C(O)=O
Compound: cis-1,2-dichloroethene
SMILES: Cl\C=C/Cl
Compound: 2'-deoxyinosine-5'-monophosphate
SMILES: C1(=O)NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3
Compound: dITP
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O
Compound: (1S,2S)-1,2-dihydronaphthalene-1,2-diol
SMILES: O[C@H]1C=Cc2ccccc2[C@@H]1O
Compound: asperuloside
SMILES: [H][C@]12OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]([H])(C(COC(C)=O)=C1)[C@]23[H]
Compound: cholest-5-ene
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: (aminomethyl)phosphonic acid
SMILES: NCP(O)(O)=O
Compound: sinapyl alcohol
SMILES: COc1cc(C=CCO)cc(OC)c1O
Compound: piceatannol
SMILES: OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1
Compound: 2-deoxy-D-ribose
SMILES: OC[C@@H](O)[C@@H](O)CC=O
Compound: (24R)-24,25-dihydroxycalciol
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O
Compound: naringin
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Compound: Asperuloside tetraacetate
SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]4[C@@H](OC3=O)C=C(COC(C)=O)[C@@H]24)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: 9-phenanthrol
SMILES: Oc1cc2ccccc2c2ccccc12
Compound: piperine
SMILES: O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1
Compound: icosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 2'-deoxyinosine-5'-diphosphate
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O
Compound: stigmasterol
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)\C=C\[C@@H](CC)C(C)C
Compound: beta-alanine betaine
SMILES: C[N+](C)(C)CCC([O-])=O
Compound: fluoromethane
SMILES: [H]C([H])([H])F
Compound: sparteine
SMILES: [H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]
Compound: ethyl N-acetyl-L-tyrosinate
SMILES: CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Compound: Aspidin
SMILES: CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O
Compound: chlorambucil
SMILES: OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
Compound: androsterone 3-glucosiduronic acid
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](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: gibberellin A3
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)C=C[C@@]21OC3=O
Compound: deoxycholic acid
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: testosterone 17-glucosiduronic acid
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: octanoic acid
SMILES: CCCCCCCC(O)=O
Compound: lutein
SMILES: CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Compound: 3-disulfanyl-L-alanine
SMILES: C([C@H](N)C(=O)O)SS
Compound: Aspidinol
SMILES: CCCC(=O)c1c(O)cc(OC)c(C)c1O
Compound: thevetin A
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O
Compound: octadecanoic acid
SMILES: C(CCCCCCCCCC)CCCCCCC(=O)O
Compound: 5-amino-1-(5-phospho-D-ribosyl)imidazole
SMILES: Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: ADP-alpha-D-mannose
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: dCDP
SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1
Compound: naphthazarin
SMILES: Oc1ccc(O)c2C(=O)C=CC(=O)c12
Compound: Aspidoalbine
SMILES: CCC(=O)N1[C@@H]2CC[C@]34CCO[C@@]33N(CC[C@@]23c2cc(OC)c(OC)c(O)c12)CCC4
Compound: dUDP
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O
Compound: phenanthrene
SMILES: c1ccc2c(c1)ccc1ccccc21
Compound: prostaglandin F1alpha
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O
Compound: isopimpinellin
SMILES: COc1c2ccoc2c(OC)c2oc(=O)ccc12
Compound: 2,4-D
SMILES: OC(=O)COc1ccc(Cl)cc1Cl
Compound: enterobactin
SMILES: Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O
Compound: p-toluate
SMILES: Cc1ccc(cc1)C([O-])=O
Compound: (Z)-hex-3-en-1-ol
SMILES: CC/C=C\CCO
Compound: 1D-myo-inositol 3,4-bisphosphate
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O
Compound: 5alpha-androstane
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2
Compound: Aspidodasycarpine
SMILES: COC(=O)C1(CO)[C@H]2C[C@H](NC\C2=C\C)[C@@]23Nc4ccccc4[C@@]12CCO3
Compound: beta-D-glucuronic acid
SMILES: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: gibberellin A8
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)[C@@H](O)C[C@@]21OC3=O
Compound: dGDP
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1
Compound: tobramycin
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[C@@H]1O
Compound: taurocholic 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)NCCS(O)(=O)=O
Compound: tetracosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: O-propanoylcarnitine
SMILES: CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: menadione
SMILES: CC1=CC(=O)C2=C(C=CC=C2)C1=O
Compound: Aspidofractine
SMILES: COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3
Compound: 1-O-all-trans-retinoyl-beta-glucuronic acid
SMILES: C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)=O)(C)C
Compound: 6-methyladenine
SMILES: CNc1ncnc2[nH]cnc12
Compound: o-toluate
SMILES: Cc1ccccc1C([O-])=O
Compound: cis-2-coumaric acid
SMILES: OC(=O)\C=C/c1ccccc1O
Compound: tetradecanoic acid
SMILES: CCCCCCCCCCCCCC(O)=O
Compound: melphalan
SMILES: N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
Compound: 1-hydroxyanthraquinone
SMILES: Oc1cccc2C(=O)c3ccccc3C(=O)c12
Compound: dodecan-1-ol
SMILES: CCCCCCCCCCCCO
Compound: 9-O-acetylneuraminic acid
SMILES: [H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O
Compound: Aspidospermatine
SMILES: COc1cccc2c1N([C@@H]1C[C@H]3CCN4CC[C@@]21[C@H]4\C3=C\C)C(C)=O
Compound: (S)-mevalonic acid
SMILES: C[C@](O)(CCO)CC(O)=O
Compound: 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O
Compound: (S)-2-benzoylsuccinyl-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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)C(=O)C1=CC=CC=C1
Compound: quinoline-4,8-diol
SMILES: Oc1ccnc2c(O)cccc12
Compound: N-phenylacetamide
SMILES: CC(=O)Nc1ccccc1
Compound: p-mercuribenzoic acid
SMILES: OC(=O)c1ccc([Hg])cc1
Compound: trichloroepoxyethane
SMILES: ClC1OC1(Cl)Cl
Compound: 5,6,7,8-tetrahydropteridine
SMILES: C1CNc2ncncc2N1
Compound: coenzyme B
SMILES: C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O
Compound: oxanthrene
SMILES: O1c2ccccc2Oc2ccccc12
Compound: 3'-UMP
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O
Compound: pentadecane
SMILES: CCCCCCCCCCCCCCC
Compound: P(1),P(5)-bis(5'-adenosyl) pentaphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(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: busulfan
SMILES: CS(=O)(=O)OCCCCOS(C)(=O)=O
Compound: N-phenylhydroxylamine
SMILES: ONc1ccccc1
Compound: decan-1-ol
SMILES: C(CCCCCCC)CCO
Compound: N-formylisoglutamic acid
SMILES: OC(=O)CC(CC(O)=O)NC=O
Compound: prop-2-yn-1-ol
SMILES: OCC#C
Compound: protoanemonin
SMILES: C=C1OC(=O)C=C1
Compound: 2,3-bisphosphoglyceric acid
SMILES: OC(=O)C(COP(O)(O)=O)OP(O)(O)=O
Compound: bambermycin
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O
Compound: iprodione
SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
Compound: cob(III)alamin
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--]456N1C3=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: (2E)-hexenal
SMILES: C(\CCC)=C/C=O
Compound: fosfomycin
SMILES: C[C@@H]1O[C@@H]1P(O)(O)=O
Compound: dihydromyricetin
SMILES: OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1
Compound: (R)-adrenaline
SMILES: CNC[C@H](O)c1ccc(O)c(O)c1