MonarchInit/C3PO huggingface dataset:
Compound: 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-)
SMILES: OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O
Compound: luteolin-7-olate
SMILES: Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: CDP-N-methylethanolamine(1-)
SMILES: C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: o-orsellinate depsidate(1-)
SMILES: Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1
Compound: N(2)-(carboxylatoacetyl)-D-tryptophanate(2-)
SMILES: [O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-)
SMILES: CSC(=O)[C@H](O)COP([O-])([O-])=O
Compound: 2-oxopropyl-CoM(1-)
SMILES: CC(=O)CSCCS([O-])(=O)=O
Compound: P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[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)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O
Compound: tropinium
SMILES: C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2
Compound: L-2-amino-4-chloropent-4-enoic acid zwitterion
SMILES: [NH3+][C@@H](CC(Cl)=C)C([O-])=O
Compound: S-(3-carboxylatopropanoyl)glutathionate(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O
Compound: atovaquone
SMILES: OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
Compound: (R)-5-diphosphonatomevalonate(4-)
SMILES: C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O
Compound: trans-2,3-epoxysuccinate(2-)
SMILES: [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O
Compound: alpha-D-xylose 1-phosphate(2-)
SMILES: O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O
Compound: L-threonate
SMILES: OC[C@H](O)[C@@H](O)C([O-])=O
Compound: (R)-2-hydroxyoctadecanoate
SMILES: C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
Compound: 2-amino-4-oxopentanoic acid zwitterion
SMILES: CC(=O)CC([NH3+])C([O-])=O
Compound: ADP-L-glycero-D-manno-heptose(2-)
SMILES: [H][C@@]1(OC(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](O)[C@@H]1O)[C@@H](O)CO
Compound: serine phosphoethanolamine dizwitterion
SMILES: [NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O
Compound: 2'-deoxycytosine 5'-monophosphate(2-)
SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1
Compound: N(6)-(1,2-dicarboxylatoethyl)-AMP(4-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12
Compound: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylate
SMILES: [O-]C(=O)CC(\C=C\C(=O)C([O-])=O)C([O-])=O
Compound: 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O
Compound: homostachydrine
SMILES: C[N+]1(C)CCCCC1C([O-])=O
Compound: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-beta-D-galactopyranose(2-)
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O
Compound: UDP-D-apiose(2-)
SMILES: OC[C@@]1(O)COC(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]1O
Compound: trans-5-O-(4-coumaroyl)-D-quinate
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O
Compound: 2,3-dihydroxy-2,3-dihydrobenzoate
SMILES: OC1C=CC=C(C1O)C([O-])=O
Compound: 6-O-methylnorlaudanosolinium
SMILES: COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O
Compound: D-fructose 6-phosphate(2-)
SMILES: OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: diphthamide zwitterion
SMILES: C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O
Compound: (S)-coclaurinium
SMILES: COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O
Compound: dTDP-4-amino-4,6-dideoxy-D-glucose(1-)
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]1[NH3+]
Compound: 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
SMILES: [O-]C(=O)C1=CC=CC(=O)C1=N
Compound: aldehydo-D-glucose 6-phosphate(2-)
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: discadenine zwitterion
SMILES: CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12
Compound: biotinate
SMILES: [H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2
Compound: stipitatate(2-)
SMILES: Oc1cc(cc([O-])c(=O)c1)C([O-])=O
Compound: O-acetyl-L-carnitine
SMILES: CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: Honokiol
SMILES: Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O
Compound: O-phosphonato-L-homoserine(2-)
SMILES: [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O
Compound: cyclohexylsulfamate
SMILES: [O-]S(=O)(=O)NC1CCCCC1
Compound: 3-guanidinopropanoic acid zwitterion
SMILES: NC(=[NH2+])NCCC([O-])=O
Compound: O-carbamoyl-L-serine zwitterion
SMILES: NC(=O)OC[C@H]([NH3+])C([O-])=O
Compound: L-histidine zwitterion
SMILES: [NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O
Compound: dTDP-4-amino-4,6-dideoxy-D-galactose(1-)
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]1[NH3+]
Compound: sn-glycerol 3-phosphate(2-)
SMILES: OC[C@@H](O)COP([O-])([O-])=O
Compound: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium
SMILES: C[NH+]1CCc2ccccc2C1Cc1ccccc1
Compound: hopane-29-acetate
SMILES: CC(COC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C
Compound: GTP(3-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Compound: 2-methylpropanaminium
SMILES: CC(C[NH3+])C
Compound: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-)
SMILES: Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O
Compound: ethanolaminium(1+)
SMILES: [NH3+]CCO
Compound: 3-phosphonato-D-glyceroyl phosphate(4-)
SMILES: O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O
Compound: adenin-9-yl riburonosate(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O
Compound: 5-oxoprolinate
SMILES: [O-]C(=O)C1CCC(=O)N1
Compound: oleandomycin 2'-O-phosphate(1-)
SMILES: CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C
Compound: CDP-ribitol(2-)
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)[O-])(=O)[O-]
Compound: (2S,6S)-2,6-diaminopimelic acid dizwitterion
SMILES: [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: N(alpha),N(alpha)-dimethyl-L-histidine zwitterion
SMILES: C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O
Compound: phosphonatoguanidiniumylacetate(2-)
SMILES: [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O
Compound: ITP(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: 2-deoxy-D-glucose 6-phosphate(2-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC=O
Compound: alpha-D-galactosyl undecaprenyl diphosphate(2-)
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\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: FMNH2(2-)
SMILES: Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C
Compound: CDP-abequose(2-)
SMILES: C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O
Compound: hordatine A
SMILES: NC(=N)NCCCCNC(=O)\C=C\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=N)c2c1)c1ccc(O)cc1
Compound: 2-benzylsuccinate(2-)
SMILES: [O-]C(=O)CC(Cc1ccccc1)C([O-])=O
Compound: prenyl diphosphate(3-)
SMILES: CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O
Compound: limonin 17-beta-D-glucoside(1-)
SMILES: [H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2
Compound: 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-)
SMILES: O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Compound: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate
SMILES: Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1
Compound: D-glucopyranose 1-phosphate(2-)
SMILES: OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: hordatine B
SMILES: COc1cc(\C=C\C(=O)NCCCCNC(N)=N)cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C(=O)NCCCCNC(N)=N
Compound: gamma-amino-beta-hydroxybutyric acid zwitterion
SMILES: [NH3+]CC(O)CC([O-])=O
Compound: dTDP-L-dihydrostreptose(2-)
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@@]1(O)CO
Compound: UDP-alpha-D-xylose(2-)
SMILES: O[C@@H]1CO[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](O)[C@H]1O
Compound: (S)-3-(indol-3-yl)-2-oxobutyrate
SMILES: C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12
Compound: beta-D-fructofuranose 6-phosphate(2-)
SMILES: OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: UDP-alpha-D-galacturonate(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 2-methylene-3-methylsuccinate(2-)
SMILES: CC(C([O-])=O)C(=C)C([O-])=O
Compound: GDP-6-deoxy-alpha-D-talose(2-)
SMILES: C[C@H]1O[C@H](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: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-)
SMILES: [NH3+][C@@H](CC(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O
Compound: hordenine
SMILES: CN(C)CCc1ccc(O)cc1
Compound: 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
SMILES: CC1=CC=CC(O)C1(O)C([O-])=O
Compound: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate
SMILES: [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1
Compound: glycerone phosphate(2-)
SMILES: C(CO)(COP([O-])(=O)[O-])=O
Compound: chlorogenate
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O
Compound: 3-(4-hydroxy-3,5-diiodophenyl)lactate
SMILES: OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O
Compound: dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)
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@@H](O)C1=O
Compound: hoerhammericine
SMILES: C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC
Compound: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate
SMILES: [H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: 2-deoxy-D-ribose 5-phosphate(2-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O
Compound: 2-deoxy-D-gluconate
SMILES: C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)[O-]
Compound: undecaprenyl phosphate(2-)
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\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O
Compound: 3-dehydro-L-gulonate
SMILES: OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O
Compound: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-)
SMILES: NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O
Compound: 11-O-demethyl-17-O-deacetylvindolinium(1+)
SMILES: [C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]
Compound: myo-inositol 1,3,4,6-tetrakisphosphate(8-)
SMILES: O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Compound: O-succinyl-L-homoserinate(1-)
SMILES: [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O
Compound: S-carboxylatomethyl-L-cysteine(1-)
SMILES: [NH3+][C@@H](CSCC([O-])=O)C([O-])=O
Compound: 2-caffeoylisocitrate(3-)
SMILES: Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O
Compound: 6-hydroxynicotinate(1-)
SMILES: Oc1ccc(cn1)C([O-])=O
Compound: neryl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O
Compound: dADP(3-)
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1
Compound: D-ornithinium(1+)
SMILES: [NH3+]CCC[C@@H]([NH3+])C([O-])=O
Compound: Humilixanthin
SMILES: OCCC[C@H](\N=C/C=C1C[C@@H](NC(=C\1)C(O)=O)C(O)=O)C(O)=O
Compound: 1-ammonio-1-deoxy-scyllo-inositol
SMILES: [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7-O-acetylsalutaridinol(1+)
SMILES: COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O
Compound: 2'-deoxyguanosine 5'-monophosphate(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1
Compound: questin-2-olate
SMILES: COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12
Compound: sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O
Compound: 3-mercaptopyruvate
SMILES: [O-]C(=O)C(=O)CS
Compound: hypotaurocyamine zwitterion
SMILES: NC(=[NH2+])NCCS([O-])=O
Compound: (1E,4E,8E)-alpha-humulene
SMILES: C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1
Compound: sinapoyltartronate(2-)
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)OC(C([O-])=O)C([O-])=O
Compound: cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide
SMILES: [O-]C(=O)\C=C1OC(=O)C(Cl)=C\1
Compound: coformycin(1+)
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12
Compound: beta-D-glucose 1-phosphate(2-)
SMILES: OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: sn-glycerol 1-phosphate(2-)
SMILES: OC[C@H](O)COP([O-])([O-])=O
Compound: S-formylglutathionate(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O
Compound: humulone
SMILES: CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O
Compound: cis-4-hydroxy-D-proline zwitterion
SMILES: O[C@H]1C[NH2+][C@H](C1)C([O-])=O
Compound: FAD(3-)
SMILES: Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C
Compound: aldehydo-D-arabinose 5-phosphate(2-)
SMILES: [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: quercetin-7-olate
SMILES: Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O
Compound: D-ribitol 5-phosphate(2-)
SMILES: OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: deaminohydroxyblasticidin S(1+)
SMILES: CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+]
Compound: 2-(acetamidomethylidene)succinate(2-)
SMILES: CC(=O)N\C=C(\CC([O-])=O)C([O-])=O
Compound: L-histidinol(1+)
SMILES: [NH3+][C@H](CO)Cc1c[nH]cn1
Compound: huperzine b
SMILES: [C@@]123[C@@]([C@@H](C=C(C1)C)CC4=C2C=CC(N4)=O)(CCCN3)[H]
Compound: 2-methyl-3-oxopropanoate
SMILES: CC(C=O)C([O-])=O
Compound: 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate
SMILES: O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O
Compound: N-acetyl-L-phenylalaninate
SMILES: CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O
Compound: 2-nitrophenolate
SMILES: [O-]c1ccccc1[N+]([O-])=O
Compound: UDP-N-acetyl-alpha-D-glucosamine(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 4-oxobutanoate
SMILES: [O-]C(=O)CCC=O
Compound: 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: benzoylagmatinium
SMILES: NC(=[NH2+])NCCCCNC(=O)c1ccccc1
Compound: 2-amino-3-oxo-4-(phosphonatooxy)butanoate
SMILES: NC(C([O-])=O)C(=O)COP([O-])([O-])=O
Compound: 5,12-dihydroxanthommatin(1-)
SMILES: [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O
Compound: all-trans-octaprenyl diphosphate(2-)
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\COP([O-])(=O)OP([O-])([O-])=O
Compound: 2-hydroxy-3-oxoadipate(2-)
SMILES: OC(C([O-])=O)C(=O)CCC([O-])=O
Compound: 3-(2-carboxylatoethenyl)-cis,cis-muconate(3-)
SMILES: [O-]C(=O)\C=C/C(=CC([O-])=O)/C=C\C([O-])=O
Compound: 2-ureidoglycine zwitterion
SMILES: NC(=O)NC([NH3+])C([O-])=O
Compound: UDP-N-acetyl-D-mannosamine(2-)
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: O-acetyl-L-homoserine zwitterion
SMILES: CC(=O)OCC[C@H]([NH3+])C([O-])=O
Compound: barbiturate(2-)
SMILES: O=c1[cH-]c(=O)[n-]c(=O)[nH]1
Compound: D-tryptophan zwitterion
SMILES: [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: alpha-D-ribose 1-phosphate(2-)
SMILES: OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: 3-amino-L-alanine zwitterion
SMILES: N[C@@H](C[NH3+])C([O-])=O
Compound: N(2),N(5)-dibenzoyl-L-ornithinate
SMILES: [O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1
Compound: sucrose 6(F)-phosphate(2-)
SMILES: OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: dCTP(3-)
SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1
Compound: D-proline zwitterion
SMILES: [O-]C(=O)[C@H]1CCC[NH2+]1
Compound: N-formylmethanofuran(5-)
SMILES: [O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O
Compound: morphiniumone(1+)
SMILES: C[NH+]1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc2c(O)ccc(C[C@@H]14)c32
Compound: 3alpha-hydroxyglycyrrhetinate
SMILES: [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O
Compound: 2-hydroxy-4-nitrophenolate
SMILES: C1(=CC=C(C=C1O)[N+]([O-])=O)[O-]
Compound: (R)-3-aminoisobutyric acid zwitterion
SMILES: C[C@H](C[NH3+])C([O-])=O
Compound: 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)
SMILES: O\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O
Compound: myo-inositol 1,3,4,5,6-pentakisphosphate(10-)
SMILES: O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Compound: alpha-D-hexose 1-phosphate(2-)
SMILES: O1[C@@H](C(C(C([C@H]1OP([O-])(=O)[O-])O)O)O)CO
Compound: 2-oxosuccinamate
SMILES: NC(=O)CC(=O)C([O-])=O
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-)
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](CCCC[NH3+])C([O-])=O)C([O-])=O
Compound: D-xylulose 5-phosphate(2-)
SMILES: OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O
Compound: L-5-carboxylatomethylhydantoin(1-)
SMILES: [O-]C(=O)C[C@@H]1NC(=O)NC1=O
Compound: phenylethanolaminium
SMILES: [NH3+]CC(O)c1ccccc1
Compound: guanidinoacetic acid zwitterion
SMILES: NC(=[NH2+])NCC([O-])=O
Compound: L-citrulline zwitterion
SMILES: NC(=O)NCCC[C@H]([NH3+])C([O-])=O
Compound: 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-)
SMILES: OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: 4-hydroxy-1-pyrroline-2-carboxylate
SMILES: OC1CN=C(C1)C([O-])=O
Compound: 3',5'-cyclic GMP(1-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O
Compound: 3-(pyrazol-1-yl)-L-alanine zwitterion
SMILES: [NH3+][C@@H](Cn1cccn1)C([O-])=O
Compound: hydralazine
SMILES: NNc1nncc2ccccc12
Compound: (S)-3-(imidazol-5-yl)lactate
SMILES: O[C@@H](Cc1cnc[nH]1)C([O-])=O
Compound: vindolinium(1+)
SMILES: [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H]
Compound: trans-5-O-caffeoyl-D-quinate
SMILES: [H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O
Compound: (R)-N-methylcoclaurinium
SMILES: COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O
Compound: sphingosine(1+)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: D-threonine zwitterion
SMILES: C[C@H](O)[C@@H]([NH3+])C([O-])=O
Compound: N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)
SMILES: [NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O
Compound: gossypetin-3-olate
SMILES: Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-]
Compound: hydrangenol
SMILES: Oc1ccc(cc1)C1Cc2cccc(O)c2C(=O)O1
Compound: 3-oxoglycyrrhetinate
SMILES: [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O
Compound: pyridoxaminium(1+)
SMILES: Cc1ncc(CO)c(C[NH3+])c1O
Compound: L-valine zwitterion
SMILES: CC(C)[C@H]([NH3+])C([O-])=O
Compound: limonoate(2-)
SMILES: [H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO
Compound: 1-deoxy-D-altro-heptulose 7-phosphate(2-)
SMILES: CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-)
SMILES: [O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1
Compound: mono(glucosyluronic acid)bilirubin(2-)
SMILES: CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C
Compound: 4-coumaroylshikimate
SMILES: O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O
Compound: precorrin-4(8-)
SMILES: CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O
Compound: trans-caffeate
SMILES: Oc1ccc(\C=C\C([O-])=O)cc1O
Compound: UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-)
SMILES: CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: N-acetyl-L-histidinate
SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O
Compound: N-(carboxylatomethyl)-D-alanine
SMILES: C[C@@H]([NH2+]CC([O-])=O)C([O-])=O
Compound: 2-acetyllactate
SMILES: CC(=O)C(C)(O)C([O-])=O
Compound: stipitaton-4-olate
SMILES: Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O
Compound: N-acetyl-alpha-D-glucosamine 1-phosphate(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O
Compound: 1,4,5,6-tetrahydro-6-oxonicotinate
SMILES: [O-]C(=O)C1=CNC(=O)CC1
Compound: triacetate lactone oxoanion
SMILES: Cc1cc([O-])cc(=O)o1
Compound: tauropinate(1-)
SMILES: C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O
Compound: hydrochlorothiazide
SMILES: NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl
Compound: N-methylethanolaminium phosphate(1-)
SMILES: C[NH2+]CCOP([O-])([O-])=O
Compound: cortisol 21-sulfate(1-)
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O
Compound: NADPH(4-)
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion
SMILES: C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O
Compound: decaprenol phosphate(2-)
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\CC\C(C)=C\COP([O-])([O-])=O
Compound: streptomycin 6-phosphate(1+)
SMILES: C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]
Compound: isonocardicin A(1-)
SMILES: N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\O)=O)=O)[C@@H](C([O-])=O)C3=CC=C(C=C3)O
Compound: hydrocodone
SMILES: [H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: benzyl cetraxate(1+)
SMILES: [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1
Compound: meso-2,6-diaminopimelic acid dizwitterion
SMILES: [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
Compound: 1-deoxy-D-xylulose 5-phosphate(2-)
SMILES: CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O
Compound: dGTP(3-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1
Compound: dihydrostreptomycin 6-phosphate(1+)
SMILES: C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[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)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]
Compound: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-)
SMILES: O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Compound: 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-)
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: hydrocodone bitartrate
SMILES: [H+].[H+].[H+].[H+].O.O.O.O.O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: 3-ADP-glycerate(3-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O
Compound: cyclotriphosphate(3-)
SMILES: [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
Compound: L-tryptophanamide(1+)
SMILES: NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12
Compound: L-serine phosphoethanolamine dizwitterion
SMILES: [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O
Compound: N(2)-acetyl-L-ornithine zwitterion
SMILES: CC(=O)N[C@@H](CCC[NH3+])C([O-])=O
Compound: UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-)
SMILES: C[C@H]1OC(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](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]
Compound: xanthommatin(1-)
SMILES: [NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O
Compound: N-formyl-L-methioninate
SMILES: [H]C(=O)N[C@@H](CCSC)C([O-])=O
Compound: cortisol sodium phosphate
SMILES: [Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O
Compound: UDP-4-dehydro-6-deoxy-D-glucose(2-)
SMILES: C[C@H]1OC(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](O)[C@@H](O)C1=O
Compound: sym-homospermidinium(3+)
SMILES: [NH3+]CCCC[NH2+]CCCC[NH3+]
Compound: CMP-N-acetyl-beta-neuraminate(2-)
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: quercetin 3,3',7-trissulfate(3-)
SMILES: Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O
Compound: triacetate(1-)
SMILES: CC(=O)CC(=O)CC([O-])=O
Compound: luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]
SMILES: O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O
Compound: sphinganine(1+)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO
Compound: 5,10-methylenetetrahydromethanopterin(3-)
SMILES: [H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1
Compound: quinolin-4(1H)-one-3-olate
SMILES: [O-]c1c[nH]c2ccccc2c1=O
Compound: Hydrocortisone Sodium Succinate
SMILES: [Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O
Compound: N(6)-hydroxy-L-lysine zwitterion
SMILES: [NH3+][C@@H](CCCCNO)C([O-])=O
Compound: D-alanyl-D-alanine zwitterion
SMILES: C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O
Compound: 4-CDP-2-C-methyl-D-erythritol(2-)
SMILES: C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: oxalurate
SMILES: NC(=O)NC(=O)C([O-])=O
Compound: L-lombricine dizwitterion
SMILES: NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O
Compound: 6-aminohexanoic acid zwitterion
SMILES: [NH3+]CCCCCC([O-])=O
Compound: D-hamamelose 2(1)-phosphate(2-)
SMILES: [H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO
Compound: L-xylulose 5-phosphate(2-)
SMILES: OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O
Compound: Hydrocortisone cypionate
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1
Compound: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)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: glycerol 1,2-cyclic phosphate(1-)
SMILES: OCC1COP([O-])(=O)O1
Compound: N-benzoyl-4-hydroxyanthranilate
SMILES: Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1
Compound: spermidine(3+)
SMILES: [NH3+]CCCC[NH2+]CCC[NH3+]
Compound: glutathionylspermidinium(2+)
SMILES: [NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: dTDP-4-dehydro-6-deoxy-D-galactose(2-)
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)C1=O
Compound: N-phosphonatotaurocyamine(2-)
SMILES: [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O
Compound: 3-dehydro-2-deoxy-D-gluconate
SMILES: OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O
Compound: hydroflumethiazide
SMILES: C12=C(C=C(S(N)(=O)=O)C(=C1)C(F)(F)F)S(NCN2)(=O)=O
Compound: methylguanidinium
SMILES: CNC(N)=[NH2+]
Compound: 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-)
SMILES: Cc1ncc(COP([O-])(=O)OP([O-])([O-])=O)c(N)n1
Compound: vitexin 2''-O-beta-D-glucoside(1-)
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-selenocysteine zwitterion
SMILES: [NH3+][C@@H](C[SeH])C([O-])=O
Compound: L-methionine zwitterion
SMILES: CSCC[C@H]([NH3+])C([O-])=O
Compound: preuroporphyrinogen(8-)
SMILES: OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O
Compound: L-fuculose 1-phosphate(2-)
SMILES: C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O
Compound: UDP-N-acetyl-D-galactosamine(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 1,4-diguanidiniumylbutane
SMILES: NC(=[NH2+])NCCCCNC(N)=[NH2+]
Compound: (R)-4-dehydropantoate
SMILES: CC(C)(C=O)[C@@H](O)C([O-])=O
Compound: 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-)
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O
Compound: tropiniumone
SMILES: C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2
Compound: prephenate(2-)
SMILES: OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O
Compound: hypotaurine zwitterion
SMILES: [NH3+]CCS([O-])=O
Compound: 4-guanidiniumylbutanal
SMILES: [H]C(=O)CCCNC(N)=[NH2+]
Compound: protochlorophyllide(1-)
SMILES: CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: S-adenosyl-L-homocysteine zwitterion
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O
Compound: N-acetyl-beta-alaninate
SMILES: CC(=O)NCCC([O-])=O
Compound: atropinium
SMILES: C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Compound: 5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate
SMILES: [H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O
Compound: dethiobiotin(1-)
SMILES: CC1NC(=O)NC1CCCCCC([O-])=O
Compound: ADP-D-glycero-D-manno-heptose(2-)
SMILES: [H][C@@]1(OC(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](O)[C@@H]1O)[C@H](O)CO
Compound: (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate
SMILES: OC[C@@H]1CC=C([O-])C(=O)[C@H]1O
Compound: uridine 5'-monophosphate(2-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 3-methylthiopropylaminium
SMILES: CSCCC[NH3+]
Compound: N-sulfo-D-glucosamine(1-)
SMILES: OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O
Compound: 6-aminopenicillanic acid zwitterion
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O
Compound: D-ribulose 1,5-bisphosphate(4-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O
Compound: codeine(1+)
SMILES: [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45
Compound: (Z)-but-2-ene-1,2,3-tricarboxylate
SMILES: C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O
Compound: (S)-reticulinium(1+)
SMILES: COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O
Compound: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-)
SMILES: OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: CDP-ethanolamine(1-)
SMILES: Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1
Compound: N-acetyl-D-tryptophanate
SMILES: CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-)
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O
Compound: 4-methylene-L-glutamine zwitterion
SMILES: NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O
Compound: erythro-5-phosphonatoooxy-L-lysinium(1-)
SMILES: [NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O
Compound: 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-)
SMILES: CC1=CC(=O)OC1CC([O-])=O
Compound: 3-dehydrocarnitine
SMILES: C[N+](C)(C)CC(=O)CC([O-])=O
Compound: 2'-deoxy-5-methyl-5'-cytidylate(2-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N
Compound: tryptaminium
SMILES: [NH3+]CCc1c[nH]c2ccccc12
Compound: 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-)
SMILES: CC1(CC([O-])=O)OC(=O)C=C1
Compound: N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion
SMILES: C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: adenosine 5'-phosphoramidate(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O
Compound: trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-)
SMILES: [O-]C(=O)\C=C1OC(=O)C(Cl)=C/1
Compound: 3-(dioxido-lambda(5)-azanylidene)propanoate(2-)
SMILES: [O-]C(=O)CC=[N+]([O-])[O-]
Compound: tabersoninium(1+)
SMILES: [H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
Compound: berbamuninium(2+)
SMILES: COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O
Compound: 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-)
SMILES: O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O
Compound: diisopropyl phosphate(1-)
SMILES: CC(C)OP([O-])(=O)OC(C)C
Compound: 1-phosphonato-alpha-D-glucuronate(3-)
SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C([O-])=O)OP([O-])([O-])=O
Compound: 15,16-dihydrobiliverdin(2-)
SMILES: [H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C
Compound: hydromorphone
SMILES: [H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: oxidized Photinus luciferin(1-)
SMILES: Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1
Compound: L-threo-3-phenylserine zwitterion
SMILES: [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O
Compound: 1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES: C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1
Compound: [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1
Compound: D-glucose 6-sulfate(1-)
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O
Compound: dehydroepiandrosterone sulfate(1-)
SMILES: C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H]
Compound: trans-4-hydroxycyclohexanecarboxylate
SMILES: O[C@H]1CC[C@@H](CC1)C([O-])=O
Compound: all-trans-pentaprenyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: N-benzoyl-D-arginine zwitterion
SMILES: NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O
Compound: kanamycin A 3'-phosphate(2+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O
Compound: hydromorphone hydrochloride
SMILES: [H+].[Cl-].[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: L-tryptophan zwitterion
SMILES: [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: kievitone-7-olate
SMILES: CC(C)=CCc1c([O-])cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O
Compound: L-gamma-glutamyl-D-alaninate(1-)
SMILES: C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: 3-hexaprenyl-4-hydroxy-5-methoxybenzoate
SMILES: COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O
Compound: 4-nitrophenolate
SMILES: [O-]c1ccc(cc1)[N+]([O-])=O
Compound: alpha-ribazole 5'-phosphate(2-)
SMILES: Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C
Compound: 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-)
SMILES: C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: Hydroquinidine
SMILES: CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
Compound: bis(3-azaniumylpropyl)azanium
SMILES: [NH3+]CCC[NH2+]CCC[NH3+]
Compound: coenzyme gamma-F420-2(5-)
SMILES: C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: L-dopaquinone zwitterion
SMILES: [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O
Compound: glutathionate(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: L-threonine zwitterion
SMILES: C[C@@H](O)[C@H]([NH3+])C([O-])=O
Compound: oxaloacetate 4-methyl ester
SMILES: COC(=O)CC(=O)C([O-])=O
Compound: 3',4',5-trihydroxy-3-methoxyflavon-7-olate
SMILES: COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1
Compound: 7''-O-phosphohygromycin B(1+)
SMILES: C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O
Compound: D-ribofuranosyl-ADP(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: D-methionine zwitterion
SMILES: CSCC[C@@H]([NH3+])C([O-])=O
Compound: oleandomycin(1+)
SMILES: CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C
Compound: psychosine(1+)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: oxidized Watasenia luciferin(2-)
SMILES: [O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1
Compound: N-acetyl-L-gamma-glutamyl phosphate(3-)
SMILES: CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O
Compound: (2Z,4E)-2-aminomuconate(2-)
SMILES: N\C(=C/C=C/C([O-])=O)C([O-])=O
Compound: trans-3-hydroxy-L-proline zwitterion
SMILES: O[C@H]1CC[NH2+][C@@H]1C([O-])=O
Compound: sphinganine 1-phosphate(1-)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O
Compound: 3-sulfonatopyruvate(2-)
SMILES: [O-]C(=O)C(=O)CS([O-])(=O)=O
Compound: chlorophyllide a(1-)
SMILES: CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: NADH(2-)
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([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: N-methylphenylethanolaminium
SMILES: C[NH2+]CC(O)c1ccccc1
Compound: creatine zwitterion
SMILES: CN(CC([O-])=O)C(N)=[NH2+]
Compound: 5-oxo-D-prolinate
SMILES: [O-]C(=O)[C@H]1CCC(=O)N1
Compound: 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-)
SMILES: O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O
Compound: 2,5-diammoniohexanoate
SMILES: CC([NH3+])CCC([NH3+])C([O-])=O
Compound: L-saccharopinate(1-)
SMILES: [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [H][C@](O)(CO)COP([O-])(=O)OCC[NH3+]
Compound: UDP-N-acetylmuramoyl-L-alaninate(3-)
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-])=O
Compound: 3-cyano-L-alaninate
SMILES: N[C@@H](CC#N)C([O-])=O
Compound: 6-O-phosphonato-D-glucono-1,5-lactone(2-)
SMILES: O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O
Compound: 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion
SMILES: [NH3+]C(CC([O-])=O)c1ccc(O)cc1
Compound: lipid X(2-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O
Compound: (R)-2,4-dihydroxy-3-oxobutanoate
SMILES: C([C@@H](C(CO)=O)O)([O-])=O
Compound: L-kynurenine zwitterion
SMILES: Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O
Compound: 5-hydroxymethyldeoxycytidylate(2-)
SMILES: Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1
Compound: vitexin-7-olate
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Compound: GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-)
SMILES: C[C@H]1O[C@H](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: deacetoxyvindolinium(1+)
SMILES: [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]
Compound: beta-alanine zwitterion
SMILES: [NH3+]CCC([O-])=O
Compound: ADP-D-ribose(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-)
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-])=O
Compound: imidazol-4-ylacetate
SMILES: C=1NC=C(CC([O-])=O)N1
Compound: hygromycin B(3+)
SMILES: C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O
Compound: L-alanine zwitterion
SMILES: C[C@H]([NH3+])C([O-])=O
Compound: leukotriene C4(2-)
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O
Compound: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion
SMILES: CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium
SMILES: Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1
Compound: 2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate
SMILES: [O-]C(=O)C[c-]1oc(=O)cc1C([O-])=O
Compound: bilirubin(2-)
SMILES: CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C
Compound: 2-hydroxy-3-oxopropanoate
SMILES: [H]C(=O)C(O)C([O-])=O
Compound: 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-)
SMILES: [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O
Compound: L-histidinol phosphate(1-)
SMILES: [NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1
Compound: D-phenylalanine zwitterion
SMILES: [NH3+][C@H](Cc1ccccc1)C([O-])=O
Compound: GDP-L-fucose(2-)
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: S-inosyl-L-homocysteine zwitterion
SMILES: [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O
Compound: riboflavin(1-)
SMILES: Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Compound: 2-hydroxyadipate(2-)
SMILES: OC(CCCC([O-])=O)C([O-])=O
Compound: allysine zwitterion
SMILES: [H]C(=O)CCCC([NH3+])C([O-])=O
Compound: 2-dehydro-3-deoxy-D-galactonate
SMILES: OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O
Compound: 2-dehydro-3-deoxy-D-gluconate
SMILES: OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O
Compound: biliverdin(2-)
SMILES: C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C
Compound: 2-(carboxylatomethoxy)succinate(3-)
SMILES: [O-]C(=O)COC(CC([O-])=O)C([O-])=O
Compound: (S)-N-methylcoclaurinium(1+)
SMILES: COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O
Compound: 2,3,5,6-tetrachlorobenzene-1,4-bis(olate)
SMILES: [O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl
Compound: all-trans-undecaprenyl diphosphate(3-)
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\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: nororientalinium(1+)
SMILES: COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O
Compound: 3-phosphoglycerate(3-)
SMILES: C(C(COP(=O)([O-])[O-])O)([O-])=O
Compound: 1-carboxylatovinyl carboxylatophosphonate(3-)
SMILES: [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O
Compound: D-glutamine zwitterion
SMILES: NC(=O)CC[C@@H]([NH3+])C([O-])=O
Compound: L-erythrulose 1-phosphate(2-)
SMILES: OC[C@H](O)C(=O)COP([O-])([O-])=O
Compound: 3',5'-cyclic CMP(1-)
SMILES: Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1
Compound: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-)
SMILES: COc1cc(ccc1O)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: N-amidino-L-aspartate(1-)
SMILES: NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O
Compound: Cypridina luciferin(1+)
SMILES: [H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12
Compound: streptomycin(3+)
SMILES: C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]
Compound: 2-carboxylato-D-arabinitol(1-)
SMILES: OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O
Compound: L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O
Compound: hydroxychloroquine
SMILES: CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Compound: (S)-3'-hydroxy-N-methylcoclaurinium(1+)
SMILES: COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O
Compound: (1R,2R,3R)-prephytoene diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: strictosidine aglycone(1+)
SMILES: [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21
Compound: aspulvinone H(1-)
SMILES: CC(C)=CCc1cc(ccc1O)\C=C1OC(=O)C(=C/1[O-])c1ccc(O)c(CC=C(C)C)c1
Compound: 7,8-dihydro-7,8-dihydroxykynurenate
SMILES: OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O
Compound: 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+)
SMILES: NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-)
SMILES: O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])(=O)OP([O-])([O-])=O
Compound: N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-)
SMILES: [H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O
Compound: 2-aminoacrylate
SMILES: NC(=C)C([O-])=O
Compound: glucotropeolin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=2C=CC=CC2
Compound: 10-oxocaprate
SMILES: [H]C(=O)CCCCCCCCC([O-])=O
Compound: (3,5-diiodo-4-oxidophenyl)pyruvate(2-)
SMILES: [O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1
Compound: deoxylimonoate
SMILES: [H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2
Compound: octopaminium
SMILES: [NH3+]CC(O)c1ccc(O)cc1
Compound: 8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate
SMILES: Oc1cccc2C(=O)C=C([O-])C(=O)c12
Compound: glyceraldehyde 3-phosphate(2-)
SMILES: [H]C(=O)C(O)COP([O-])([O-])=O
Compound: 5-formyl-2-hydroxyhepta-2,4-dienedioate
SMILES: [H]C(=O)C(\CC([O-])=O)=C/C=C(\O)C([O-])=O
Compound: 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion
SMILES: [NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O
Compound: anhydrotetracycline zwitterion
SMILES: [H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C
Compound: 2-phosphonatoglycolate(3-)
SMILES: [O-]C(=O)COP([O-])([O-])=O
Compound: 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+)
SMILES: NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O
Compound: O-demethylpuromycin(1+)
SMILES: CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O
Compound: Photinus luciferin(1-)
SMILES: [H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O
Compound: 2'-deoxyadenosine 3'-monophosphate
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1
Compound: N-methylputrescinium(2+)
SMILES: C[NH2+]CCCC[NH3+]
Compound: guanidinoethyl methyl phosphate zwitterion
SMILES: COP([O-])(=O)OCCNC(N)=[NH2+]
Compound: 2,5-dihydroxybenzoate
SMILES: Oc1ccc(O)c(c1)C([O-])=O
Compound: L-isoleucine zwitterion
SMILES: CC[C@H](C)[C@H]([NH3+])C([O-])=O
Compound: 3,5-dibromo-4-oxidobenzonitrile(1-)
SMILES: [O-]c1c(Br)cc(cc1Br)C#N
Compound: thiomorpholine-3-carboxylic acid zwitterion
SMILES: [O-]C(=O)C1CSCC[NH2+]1
Compound: L-asparagine zwitterion
SMILES: NC(=O)C[C@H]([NH3+])C([O-])=O
Compound: Hydroxyisopatchoulenone
SMILES: C[C@H]1CC[C@H]([C@@H](O)C2=C(C)C(=O)C[C@H]12)C(C)=C
Compound: 4,5-dihydroxyphthalate(2-)
SMILES: Oc1cc(C([O-])=O)c(cc1O)C([O-])=O
Compound: UDP-alpha-D-glucuronate(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: IMP(2-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: 4,5-dioxopentanoate
SMILES: [H]C(=O)C(=O)CCC([O-])=O
Compound: 2-methylideneglutarate(2-)
SMILES: [O-]C(=O)CCC(=C)C([O-])=O
Compound: geranyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: D-lysopine dizwitterion
SMILES: C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O
Compound: oxidized Cypridina luciferin(1+)
SMILES: CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12