MonarchInit/C3PO huggingface dataset:
Compound: UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: (R)-ketamine
SMILES: CN[C@]1(CCCCC1=O)c1ccccc1Cl
Compound: salutaridinium(1+)
SMILES: COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O
Compound: rosmarinate
SMILES: Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O
Compound: taurocyamine zwitterion
SMILES: NC(=[NH2+])NCCS([O-])(=O)=O
Compound: homocysteine zwitterion
SMILES: [NH3+]C(CCS)C([O-])=O
Compound: L-glutamic 5-semialdehyde zwitterion
SMILES: [H]C(=O)CC[C@H]([NH3+])C([O-])=O
Compound: (3Z,5S)-3-(1-oxidoethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione(1-)
SMILES: [H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)[O-]
Compound: 2-hydroxy-6-oxohexa-2,4-dienoate
SMILES: [H]C(=O)C([H])=C([H])C([H])=C(O)C([O-])=O
Compound: CDP(3-)
SMILES: Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: dehydroascorbide(1-)
SMILES: OCC(O)[C-]1OC(=O)C(=O)C1=O
Compound: mono(2-ethylhexyl) phthalate(1-)
SMILES: CCCCC(CC)COC(=O)c1ccccc1C([O-])=O
Compound: carbon monoxide(1+)
SMILES: C#[O+]
Compound: D-nopalinate(1-)
SMILES: NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate
SMILES: OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O
Compound: bis-gamma-glutamylcystinate(2-)
SMILES: [NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O
Compound: CDP-3,6-dideoxy-D-mannose(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: butanoyl phosphate(2-)
SMILES: CCCC(=O)OP([O-])([O-])=O
Compound: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O
Compound: dTDP-D-galacturonate(3-)
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: O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO
Compound: glycerol 2-phosphate(2-)
SMILES: OCC(CO)OP([O-])([O-])=O
Compound: 2-isopropylmaleate(2-)
SMILES: CC(C)C(\C([O-])=O)=C\C([O-])=O
Compound: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)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)C([O-])=O
Compound: N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-)
SMILES: [NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: 5-phosphonato-D-ribosylaminium(1-)
SMILES: [NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: L-cysteate(1-)
SMILES: [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O
Compound: deacetylisoipecoside(1+)
SMILES: [H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12
Compound: N-phosphocreatinate(2-)
SMILES: CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O
Compound: homoserinium lactone
SMILES: [NH3+]C1CCOC1=O
Compound: L-phenylalanine zwitterion
SMILES: [NH3+][C@@H](Cc1ccccc1)C([O-])=O
Compound: morphine(1+)
SMILES: [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45
Compound: 2-dehydro-3-deoxy-D-glucarate(2-)
SMILES: O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O
Compound: dTDP-6-deoxy-L-talose(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)[C@@H]1O
Compound: 1-(p-Hydroxyphenyl)ethylamine
SMILES: CC(N)c1ccc(O)cc1
Compound: hydroxymethylphosphonic acid
SMILES: OCP(O)(O)=O
Compound: N(6),N(6),N(6)-trimethyl-L-lysine zwitterion
SMILES: C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O
Compound: N(1)-acetylsperminium(3+)
SMILES: CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
Compound: 2-N,6-O-disulfonato-D-glucosamine(2-)
SMILES: [H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O
Compound: 5,6,7,8-tetrahydromethanopterin(3-)
SMILES: [H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](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
Compound: N(6)-[(indol-3-yl)acetyl]-L-lysine zwitterion
SMILES: [NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-)
SMILES: C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(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](C)C(=O)N[C@H](C)C([O-])=O
Compound: (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate
SMILES: [O-]C(=O)CC1(Cl)OC(=O)C=C1
Compound: CDP-3,6-dideoxy-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(N)nc2=O)[C@H](O)C[C@@H]1O
Compound: cetraxate zwitterion
SMILES: [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1
Compound: L-2-ammoniohexano-6-lactam
SMILES: [NH3+][C@H]1CCCCNC1=O
Compound: 2-carboxylato-cis,cis-muconate(3-)
SMILES: [O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O
Compound: guanosine 5'-monophosphate(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 5-methyl-5,6,7,8-tetrahydromethanopterin(3-)
SMILES: [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C
Compound: (S)-2-acetamido-6-oxopimelate(2-)
SMILES: CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O
Compound: agrimoniin
SMILES: Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Compound: L-rhamnonate
SMILES: C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O
Compound: N(4)-phosphonatoagmatine(1-)
SMILES: NC(=[NH2+])NCCCCNP([O-])([O-])=O
Compound: Hydroxyprogesterone caproate
SMILES: CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
Compound: D-ribulose 5-phosphate(2-)
SMILES: OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: N(6)-acetyl-N(6)-hydroxy-L-lysine zwitterion
SMILES: CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O
Compound: isovitexin 2''-O-beta-D-glucoside(1-)
SMILES: OC[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)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-hydroxy-L-kynurenine zwitterion
SMILES: Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O
Compound: porphobilinogen(1-)
SMILES: [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O
Compound: GDP-D-glucose(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: N(5)-ethyl-L-glutamine zwitterion
SMILES: CCNC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: cis-caffeate
SMILES: Oc1ccc(\C=C/C([O-])=O)cc1O
Compound: myo-inositol hexakisphosphate(12-)
SMILES: [O-]P([O-])(=O)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: 2-methylpropanoyl phosphate(2-)
SMILES: CC(C)C(=O)OP([O-])([O-])=O
Compound: 3-chloro-L-alanine zwitterion
SMILES: [NH3+][C@@H](CCl)C([O-])=O
Compound: 3-(imidazol-5-yl)pyruvate
SMILES: [O-]C(=O)C(=O)Cc1cnc[nH]1
Compound: 2-(hydroxymethyl)-4-oxobutanoate
SMILES: OCC(CC=O)C([O-])=O
Compound: 2,5-dioxopentanoate
SMILES: [H]C(=O)CCC(=O)C([O-])=O
Compound: 3,4-dihydroxyphthalate(2-)
SMILES: Oc1ccc(C([O-])=O)c(C([O-])=O)c1O
Compound: N-caffeoylputrescinium(1+)
SMILES: [NH3+]CCCCNC(=O)\C=C\c1ccc(O)c(O)c1
Compound: 3-hydroxy-cis,cis-muconate(2-)
SMILES: OC(\C=C/C([O-])=O)=C\C([O-])=O
Compound: tetrahydropteroyltri-L-glutamate(4-)
SMILES: Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1
Compound: P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-)
SMILES: Nc1ncnc2n(cnc12)[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)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 4-carboxy-2-hydroxy-cis,cis-muconate(3-)
SMILES: O\C(=C\C(=C/C([O-])=O)C([O-])=O)C([O-])=O
Compound: 5-dehydro-D-gluconate
SMILES: OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: (R)-reticulinium(1+)
SMILES: COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O
Compound: agmatinium(2+)
SMILES: NC(=[NH2+])NCCCC[NH3+]
Compound: (R)-5-phosphonatomevalonate(3-)
SMILES: C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O
Compound: 4-(2-aminophenyl)-2,4-dioxobutanoate
SMILES: Nc1ccccc1C(=O)CC(=O)C([O-])=O
Compound: L-homocitrulline zwitterion
SMILES: NC(=O)NCCCC[C@H]([NH3+])C([O-])=O
Compound: 3-hydroxyphenylacetate
SMILES: Oc1cccc(CC([O-])=O)c1
Compound: 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-)
SMILES: O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O
Compound: methanofuranate(4-)
SMILES: [NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1
Compound: cis-4-coumarate
SMILES: Oc1ccc(cc1)\C=C/C([O-])=O
Compound: UDP-L-rhamnose(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)[C@H]1O
Compound: N-(2,3-dihydroxybenzoyl)-L-serinate
SMILES: OC[C@H](NC(=O)c1cccc(O)c1O)C([O-])=O
Compound: N-methyltyraminium
SMILES: C[NH2+]CCc1ccc(O)cc1
Compound: N-adenylylanthranilate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O
Compound: 2-O-caffeoylglucarate(2-)
SMILES: O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O
Compound: aminomalonate(1-)
SMILES: [NH3+]C(C([O-])=O)C([O-])=O
Compound: uracil-5-carboxylate
SMILES: [O-]C(=O)c1c[nH]c(=O)[nH]c1=O
Compound: L-cystathionine dizwitterion
SMILES: [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: homocystine zwitterion
SMILES: C(C(CCSSCCC(C(=O)[O-])[NH3+])[NH3+])([O-])=O
Compound: (S)-atropinium
SMILES: C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1
Compound: 3',5'-cyclic AMP(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O
Compound: CDP-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(N)nc2=O)[C@H](O)[C@@H](O)C1=O
Compound: 2-(alpha-D-galactosyl)-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: Hydroxyvernolide
SMILES: OCC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(CO[C@H]3O)=C\[C@H]2OC(=O)C(=C)[C@H]12
Compound: psychosine sulfate zwitterion
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 7,8-dihydroxykynurenate
SMILES: Oc1ccc2c(O)cc(nc2c1O)C([O-])=O
Compound: dTDP-D-fucose(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)[C@H]1O
Compound: L-gamma-glutamyl-L-cysteinate(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O
Compound: but-1-ene-1,2,4-tricarboxylate
SMILES: [O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O
Compound: N-methyl-L-alanine zwitterion
SMILES: C[NH2+][C@@H](C)C([O-])=O
Compound: phenylthioacetohydroximate
SMILES: O\N=C(/[S-])Cc1ccccc1
Compound: testolate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O
Compound: all-trans-hexaprenyl 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\COP([O-])(=O)OP([O-])([O-])=O
Compound: hydroxyzine
SMILES: OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Compound: L-arogenate(1-)
SMILES: [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O
Compound: trans-beta-D-glucosyl-2-hydroxycinnamate
SMILES: OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (S)-6-hydroxynicotinium(1+)
SMILES: C[NH+]1CCC[C@H]1c1ccc(O)nc1
Compound: 6-amino-2-oxohexanoic acid zwitterion
SMILES: [NH3+]CCCCC(=O)C([O-])=O
Compound: L-tyrosiniumyl-L-arginine(1+)
SMILES: NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O
Compound: 2-carboxylato-D-arabinitol 1-phosphate(3-)
SMILES: OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O
Compound: 1-phosphonato-alpha-D-galacturonate(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: UDP-N-acetyl-D-galactosamine 4-sulfate(3-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=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: GDP(3-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: hydroxyzine hydrochloride
SMILES: [H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Compound: O-phosphonatoethanaminium(1-)
SMILES: [NH3+]CCOP([O-])([O-])=O
Compound: quercitrin-7-olate
SMILES: C[C@@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: 3alpha(S)-strictosidinium(1+)
SMILES: [H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21
Compound: biochanin A(1-)
SMILES: COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O
Compound: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine zwitterion
SMILES: [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O
Compound: (3R)-3-hydroxy-L-aspartate(1-)
SMILES: [NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: L-homocysteine zwitterion
SMILES: [NH3+][C@@H](CCS)C([O-])=O
Compound: 1-Acetoxypinoresinol
SMILES: COc1cc(ccc1O)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2c1ccc(O)c(OC)c1
Compound: N(5)-methyl-L-glutamine zwitterion
SMILES: CNC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-)
SMILES: Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
Compound: N(6)-methyl-L-lysinium(1+)
SMILES: C[NH2+]CCCC[C@H]([NH3+])C([O-])=O
Compound: 2-formylbenzoate
SMILES: [O-]C(=O)c1ccccc1C=O
Compound: 3-nitroacrylate
SMILES: [O-]C(=O)\C=C\[N+]([O-])=O
Compound: all-trans-heptaprenyl 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\COP([O-])(=O)OP([O-])([O-])=O
Compound: 5-methyltetrahydropteroyltri-L-glutamate(4-)
SMILES: CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12
Compound: 4-(3-methylbut-2-enyl)-L-tryptophan zwitterion
SMILES: CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12
Compound: FMN(3-)
SMILES: C12=NC([N-]C(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)=O)=O
Compound: dUTP(3-)
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O
Compound: myriocin
SMILES: CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O
Compound: ammonioacetaldehyde
SMILES: [NH3+]CC=O
Compound: kanamycin A(4+)
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](O)[C@@H]1O
Compound: guanosine 3',5'-bis(diphosphate)(6-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O
Compound: pentachlorophenolate
SMILES: [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Compound: 9-riburonosylhypoxanthine(1-)
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O
Compound: mevaldate
SMILES: CC(O)(CC=O)CC([O-])=O
Compound: Hymatoxin A
SMILES: C[C@]12CCC[C@@]3(C)[C@H]1[C@H](OC2=O)C=C1C[C@@](C)(CCOS([O-])(=O)=O)CC[C@]31O
Compound: N-adenylyl-L-phenylalanate(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O
Compound: 4-hydroxy-2-oxopentanoate
SMILES: CC(O)CC(=O)C([O-])=O
Compound: UDP(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: GDP-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)[C@@H]1O
Compound: alpha-D-glucose 6-phosphate(2-)
SMILES: O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: L-ribulose 5-phosphate(2-)
SMILES: OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O
Compound: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-)
SMILES: [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O
Compound: carbamoyl phosphate(2-)
SMILES: NC(=O)OP([O-])([O-])=O
Compound: Watasenia luciferin(2-)
SMILES: [O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1
Compound: Hymenocardine
SMILES: CC[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)c2ccc(OC1(C)C)cc2
Compound: 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-)
SMILES: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O
Compound: CTP(3-)
SMILES: Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: D-glucose 1,6-bisphosphate(4-)
SMILES: [H]C(=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: UDP-L-iduronate(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[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: 3-hydroxyquininium
SMILES: [H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12
Compound: N-feruloylglycinate
SMILES: COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O
Compound: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-)
SMILES: O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O
Compound: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate
SMILES: COc1ccn(C)c(=O)c1C([O-])=O
Compound: 16-hydroxytabersoninium
SMILES: [H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
Compound: Hymenoflorin
SMILES: [C@]12([C@]([C@@H](C[C@@]3([C@](C1)(C(C(=O)O3)(CO)O)[H])[H])C)(C=CC2=O)[H])C
Compound: aspulvinone E(1-)
SMILES: Oc1ccc(cc1)\C=C1OC(=O)C(=C/1[O-])c1ccc(O)cc1
Compound: N(2)-(3-carboxylatopropionyl)-L-arginine(1-)
SMILES: NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O
Compound: Renilla luciferyl sulfate(1-)
SMILES: Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1
Compound: 5'-adenylyl sulfate(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O
Compound: nocardicin A(1-)
SMILES: [NH3+][C@H](CCOc1ccc(cc1)C(=N\O)\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O
Compound: 2'-deoxyadenosine 5'-monophosphate(2-)
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1
Compound: sulfonatoacetaldehyde
SMILES: [H]C(=O)CS([O-])(=O)=O
Compound: beta-D-glucose 6-phosphate(2-)
SMILES: O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2,3-bisphosphonato-D-glycerate(5-)
SMILES: [O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O
Compound: (S,S,S)-nicotianamine trizwitterion
SMILES: [NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O
Compound: N,N-dimethylglycine zwitterion
SMILES: C[NH+](C)CC([O-])=O
Compound: S-methyl-L-methionine zwitterion
SMILES: C[S+](C)CC[C@H]([NH3+])C([O-])=O
Compound: (S)-norcoclaurinium(1+)
SMILES: Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1
Compound: quercetin 3-sulfate(2-)
SMILES: Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O
Compound: aldehydo-D-galactose 6-phosphate(2-)
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O
Compound: alpha-cyclopiazonate
SMILES: [H][C@@]12N(C(=O)\C(C1=O)=C(\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]
Compound: S-(4-bromophenyl)-L-cysteine zwitterion
SMILES: [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O
Compound: dihydrostreptomycin 3'alpha,6-bisphosphate(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)COP([O-])([O-])=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: Hymenoxon
SMILES: C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@H](O)O[C@@H](O)C[C@@H]12
Compound: N(6)-acetyl-L-lysine zwitterion
SMILES: CC(=O)NCCCC[C@H]([NH3+])C([O-])=O
Compound: methyl sulfate(1-)
SMILES: COS([O-])(=O)=O
Compound: 2-C-methyl-D-erythritol 4-phosphate(2-)
SMILES: C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O
Compound: N-acetylputrescinium
SMILES: CC(=O)NCCCC[NH3+]
Compound: 4-ammoniobutanal
SMILES: [H]C(=O)CCC[NH3+]
Compound: 2-hydroxy-3-oxosuccinate(2-)
SMILES: OC(C([O-])=O)C(=O)C([O-])=O
Compound: 5-hydroxy-L-tryptophan zwitterion
SMILES: [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O
Compound: UDP-N-acetyl-beta-D-mannosaminouronate(3-)
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](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)C([O-])=O
Compound: 2-amino-2-deoxy-D-gluconic acid zwitterion
SMILES: [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O
Compound: hymexazol
SMILES: Cc1cc(O)no1
Compound: N-acetyl-L-leucinate
SMILES: CC(C)C[C@H](NC(C)=O)C([O-])=O
Compound: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-)
SMILES: CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 3-phosphonato-D-glycerate(3-)
SMILES: O[C@H](COP([O-])([O-])=O)C([O-])=O
Compound: aldehydo-D-ribose 5-phosphate(2-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O
Compound: L-gamma-glutamyl phosphate(2-)
SMILES: [NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O
Compound: 2-methylserine zwitterion
SMILES: C(C([NH3+])(C)CO)([O-])=O
Compound: 4-hydroxy-4-methyl-2-oxoglutarate(2-)
SMILES: CC(O)(CC(=O)C([O-])=O)C([O-])=O
Compound: dehydro-D-arabinono-1,4-lactone(1-)
SMILES: OC[C@H]1OC(=O)C(O)=C1[O-]
Compound: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1
Compound: 3-(3,4-dihydroxyphenyl)lactate
SMILES: OC(Cc1ccc(O)c(O)c1)C([O-])=O
Compound: Hymexazol O-glucoside
SMILES: Cc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)no1
Compound: IDP(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: 1D-myo-inositol 1,4-bisphosphate(4-)
SMILES: O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O
Compound: CDP-4-dehydro-3,6-dideoxy-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(N)nc2=O)[C@H](O)CC1=O
Compound: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate
SMILES: [H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O
Compound: 7-methylguanosine 5'-phosphate(1-)
SMILES: C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: methyl-CoM(1-)
SMILES: CSCCS([O-])(=O)=O
Compound: 2-phosphonato-D-glycerate(3-)
SMILES: OC[C@@H](OP([O-])([O-])=O)C([O-])=O
Compound: Hymexazol N-glucoside
SMILES: Cc1cc(=O)n(o1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: trypanothione(1+)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: 1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+)
SMILES: NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O
Compound: (S)-naringenin(1-)
SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1
Compound: beta-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(beta-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl(2-)
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: S-acetylcysteaminium
SMILES: CC(=O)SCC[NH3+]
Compound: 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-)
SMILES: Cc1ncsc1CCOP([O-])([O-])=O
Compound: glutathione disulfide(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O
Compound: 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O
Compound: 3-dehydrosphinganinium(1+)
SMILES: CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
Compound: 1-Acetylaspidoalbidine
SMILES: CC(=O)N1[C@@H]2CC[C@]34CCO[C@@]33N(CC[C@@]23c2ccccc12)CCC4
Compound: taurolithocholic acid sulfate(2-)
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O
Compound: UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(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)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O
Compound: 1-palmitoylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O
Compound: 2-oxo-2H-pyran-4,6-dicarboxylate
SMILES: [O-]C(=O)c1cc(oc(=O)c1)C([O-])=O
Compound: quercetin 3,3'-bissulfate(3-)
SMILES: Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O
Compound: rifamycin B(2-)
SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O
Compound: FADH2(2-)
SMILES: Cc1cc2Nc3c([nH]c(=O)[nH]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: 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-)
SMILES: Nc1cnn(C(=O)C(\[O-])=C\C=C\C([O-])=O)c(=O)c1Cl
Compound: UDP-N-acetylmuramate(3-)
SMILES: C[C@@H](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: ent-zingiberene
SMILES: [H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C
Compound: Hypaconitine
SMILES: COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)C4N(C)C2)[C@@H](O)[C@@H]6OC
Compound: N(2)-phenylacetyl-L-glutaminate
SMILES: NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O
Compound: (2R)-CDP-glycerol(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](CO)O)(=O)[O-])(=O)[O-]
Compound: 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-)
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-rhamnulose 1-phosphate(2-)
SMILES: C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O
Compound: L-tyrosine zwitterion
SMILES: [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O
Compound: N-carbamoylputrescinium(1+)
SMILES: NC(=O)NCCCC[NH3+]
Compound: coenzyme M(1-)
SMILES: [O-]S(=O)(=O)CCS
Compound: hypaphorine
SMILES: C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C
Compound: ammonioacetone
SMILES: CC(=O)C[NH3+]
Compound: L-allysine zwitterion
SMILES: [H]C(=O)CCC[C@H]([NH3+])C([O-])=O
Compound: 3-mercapto-2-mercaptomethylpropanoate(1-)
SMILES: [O-]C(=O)C(CS)CS
Compound: hydrogenobyrinate(6-)
SMILES: CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O
Compound: N(1)-acetylspermidinium(2+)
SMILES: CC(=O)NCCC[NH2+]CCCC[NH3+]
Compound: 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-)
SMILES: [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: N(omega),N(omega)-dimethyl-L-argininium(1+)
SMILES: CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O
Compound: D-allose 6-phosphate(2-)
SMILES: [H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: (+)-taxifolin(1-)
SMILES: O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: Hypercalin B
SMILES: CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C(O)C(C[C@@H]2[C@H](CC[C@]2(C)O)C(C)=C)=C1O
Compound: 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-)
SMILES: OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: farnesyl triphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O
Compound: isoorientin(1-)
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1
Compound: cyclohexyl isocyanide(1+)
SMILES: C#[N+]C1CCCCC1
Compound: sedoheptulose 1,7-bisphosphate(4-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O
Compound: alpha-D-galactose 1-phosphate(2-)
SMILES: OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 5,10-(methanylylidene)tetrahydromethanopterin(2-)
SMILES: [H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([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: 3'-phosphonato-5'-adenylyl sulfate(4-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O
Compound: hyperforin
SMILES: CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Compound: O-acetyl-L-serine zwitterion
SMILES: CC(=O)OC[C@H]([NH3+])C([O-])=O
Compound: UDP-L-arabinose(2-)
SMILES: O[C@H]1COC(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: adenosine 3',5'-bismonophosphate(4-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O
Compound: 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-)
SMILES: [NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C([O-])=O
Compound: D-ribose 1,5-bisphosphate(4-)
SMILES: O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O
Compound: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate
SMILES: [H]C(=O)\C=C\C(C([O-])=O)=C(\O)C([O-])=O
Compound: 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-)
SMILES: [H]P([O-])(=O)CC(=O)C([O-])=O
Compound: NADP(3-)
SMILES: NC(=O)c1ccc[n+](c1)[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: hypericin
SMILES: Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
Compound: sirohydrochlorin(8-)
SMILES: C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O
Compound: 2-hydroxypropyl phosphate(2-)
SMILES: CC(O)COP([O-])([O-])=O
Compound: quercetin-7-olate 3,4'-bissulfate(3-)
SMILES: Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O
Compound: 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-)
SMILES: Cc1ncc(COP([O-])([O-])=O)c(N)n1
Compound: GDP-L-galactose(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: N-phosphonato-L-lombricine(2-)
SMILES: [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O
Compound: erythro-5-hydroxy-L-lysinium(1+)
SMILES: [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O
Compound: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-)
SMILES: O\C(=C\C(=C/C=O)C([O-])=O)C([O-])=O
Compound: 3,4,5-trimethoxydihydrocinnamic acid
SMILES: COc1cc(CCC(O)=O)cc(OC)c1OC
Compound: L-glutamine zwitterion
SMILES: NC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: 1-aminocyclopropanecarboxylic acid zwitterion
SMILES: [NH3+]C1(CC1)C([O-])=O
Compound: diphthinate
SMILES: C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O
Compound: oxamate
SMILES: NC(=O)C([O-])=O
Compound: 4-guanidiniumylbutanamide(1+)
SMILES: NC(=[NH2+])NCCCC(N)=O
Compound: deacetylcephalosporin C(1-)
SMILES: [H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
Compound: UDP-D-glucose(2-)
SMILES: OC[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)[C@@H]1O
Compound: 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O
Compound: dTDP(3-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Compound: hypolaetin
SMILES: Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1
Compound: dTTP(3-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O
Compound: 2-dehydro-3-deoxy-L-rhamnonate
SMILES: C[C@H](O)[C@H](O)CC(=O)C([O-])=O
Compound: 5-oxo-2,5-dihydro-2-furylacetate
SMILES: [O-]C(=O)CC1OC(=O)C=C1
Compound: 3-hexaprenyl-4,5-dihydroxybenzoate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O
Compound: 3-ammoniopropanal
SMILES: [H]C(=O)CC[NH3+]
Compound: trans-4-hydroxy-L-proline zwitterion
SMILES: O[C@H]1C[NH2+][C@@H](C1)C([O-])=O
Compound: CMP-N-glycoloyl-beta-neuraminate(2-)
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(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: L-tyrosine methyl ester 4-sulfate(1-)
SMILES: COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1
Compound: 2-dehydro-3-deoxy-D-fuconate
SMILES: C[C@@H](O)[C@H](O)CC(=O)C([O-])=O
Compound: deacetylipecoside(1+)
SMILES: [H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12
Compound: pseudouridine 5'-phosphate(2-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O
Compound: 3-ADP-2-phosphoglycerate(5-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O
Compound: 5-ammoniopentanamide
SMILES: NC(=O)CCCC[NH3+]
Compound: phosphonoacetaldehyde(1-)
SMILES: [H]C(=O)CP(O)([O-])=O
Compound: cadaverine(2+)
SMILES: C(CC[NH3+])CC[NH3+]
Compound: luteolin 7-O-beta-D-glucosiduronate
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Compound: (S)-2-hydroxyoctadecanoate
SMILES: C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O
Compound: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: trimethylammonium
SMILES: C[NH+](C)C
Compound: N(6')-acetylkanamycin B(4+)
SMILES: CC(=O)NC[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]([NH3+])[C@@H](O)[C@@H]1O
Compound: all-trans-nonaprenyl 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\COP([O-])(=O)OP([O-])([O-])=O
Compound: alpha-D-glucose 1,6-bisphosphate(4-)
SMILES: O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O
Compound: aureusidin-6-olate
SMILES: Oc1ccc(cc1O)\C=C1/Oc2cc([O-])cc(O)c2C1=O
Compound: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O
Compound: myricetin(1-)
SMILES: Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O
Compound: aerobactinate(3-)
SMILES: CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O
Compound: (2S)-2-hydroxyphytanate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O
Compound: isopenicillin N(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: 2-oxophytanate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O
Compound: 1D-myo-inositol 3-phosphate(2-)
SMILES: O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: 5-oxo-L-prolinate
SMILES: [O-]C(=O)[C@@H]1CCC(=O)N1
Compound: methysergide
SMILES: [H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34
Compound: 3,5,3'-triiodothyropyruvate
SMILES: Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I
Compound: (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate(3-)
SMILES: CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: ditrans,polycis-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: 4-amino-4-deoxychorismate(1-)
SMILES: [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O
Compound: isoscoparin-7-olate
SMILES: COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1
Compound: penicillin N(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
Compound: alpha-D-mannose 1-phosphate(2-)
SMILES: OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-)
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=C(N)CCC(=O)C1
Compound: CoM-S-S-CoB(4-)
SMILES: C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCSSCCS([O-])(=O)=O)C([O-])=O
Compound: syringetin(1-)
SMILES: COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]
Compound: (R)-6-hydroxynicotinium
SMILES: C[NH+]1CCC[C@@H]1c1ccc(O)nc1
Compound: 1D-myo-inositol 1,3,4-trisphosphate(6-)
SMILES: O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O
Compound: deacetoxycephalosporin C(1-)
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
Compound: chlorophyll a(1-)
SMILES: CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31
Compound: 3-demethylubiquinone-9(1-)
SMILES: COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Compound: ditrans,polycis-decaprenyl 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\COP([O-])(=O)OP([O-])([O-])=O
Compound: 4-hydroxy-L-proline zwitterion
SMILES: OC1C[NH2+][C@@H](C1)C([O-])=O
Compound: Hypoxylone
SMILES: Oc1cccc2C(=O)C(=CC(=O)c12)c1ccc(O)c2c(O)cccc12
Compound: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate
SMILES: CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O
Compound: 5-amino-6-(5-phosphoribitylamino)uracil(2-)
SMILES: Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O
Compound: UDP-D-galactofuranose(2-)
SMILES: [H][C@]1(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](O)[C@H]1O)[C@H](O)CO
Compound: 1-(5-phospho-D-ribosyl)-ATP(6-)
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N
Compound: 5-oxo-4,5-dihydro-2-furylacetate
SMILES: [O-]C(=O)CC1=CCC(=O)O1
Compound: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-)
SMILES: O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP([O-])([O-])=O
Compound: alpha,alpha-trehalose 6-phosphate(2-)
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (S)-2-hydroxypropyl-CoM(1-)
SMILES: C[C@H](O)CSCCS([O-])(=O)=O
Compound: jasmonate(1-)
SMILES: CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O
Compound: histaminium
SMILES: [NH3+]CCc1c[nH]cn1
Compound: 1D-myo-inositol 1-phosphate(2-)
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: (2Z,4E)-4-hydroxymuconic semialdehyde(1-)
SMILES: C(=C/C(=C\C=O)/O)/C(=O)[O-]
Compound: 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-)
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: deamido-NAD(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O
Compound: thiaminium carboxylate betaine
SMILES: Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1
Compound: UDP-D-galactose(2-)
SMILES: OC[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)[C@H]1O
Compound: quinoline-4-carboxylate
SMILES: C12=C(N=CC=C1C([O-])=O)C=CC=C2
Compound: L-2-aminopentanoic acid zwitterion
SMILES: CCC[C@H]([NH3+])C([O-])=O
Compound: pyrroloquinoline quinone(3-)
SMILES: [O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O
Compound: SAICAR(4-)
SMILES: Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O
Compound: 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol
SMILES: OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: anserine zwitterion
SMILES: Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O
Compound: 13-hydroxylupaninium
SMILES: [H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]
Compound: isovitexin-7-olate
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1
Compound: L-thyroxine zwitterion
SMILES: [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O
Compound: IAARh123
SMILES: COC(=O)c1ccccc1-c1c2ccc(NC(=O)c3ccc(N=[N+]=[N-])c([125I])c3O)cc2oc2cc(=[NH2+])ccc12
Compound: adenosine 5'-tetraphosphate(5-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: pyridoxamine 5'-phosphate(1-)
SMILES: Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O
Compound: 4-(phosphonatooxy)-L-threonine(2-)
SMILES: [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O
Compound: 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-)
SMILES: Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O
Compound: kynurenate
SMILES: Oc1cc(nc2ccccc12)C([O-])=O
Compound: L-2-aminohexanoic acid zwitterion
SMILES: CCCC[C@H]([NH3+])C([O-])=O
Compound: N(1)-(5-phospho-D-ribosyl)glycinamide(1-)
SMILES: [NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: (R)-2-hydroxypropyl-CoM(1-)
SMILES: C[C@@H](O)CSCCS([O-])(=O)=O
Compound: pyrroloquinoline quinol(3-)
SMILES: Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O
Compound: IACI
SMILES: CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2c(NC(=O)c3cc([125I])c(cc3O)N=[N+]=[N-])cccc12
Compound: 13-(2-methylcrotonoyloxy)lupaninium
SMILES: [H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C
Compound: 17-O-deacetylvindolinium
SMILES: [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]
Compound: 7,8-dihydroneopterin 3'-triphosphate(4-)
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
Compound: (7S)-salutaridinol(1+)
SMILES: COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O
Compound: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-)
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@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)
SMILES: [H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O
Compound: 3-aminoalanine zwitterion
SMILES: NC(C[NH3+])C([O-])=O
Compound: 1D-myo-inositol 4-phosphate(2-)
SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O
Compound: ICI D1694
SMILES: CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: apigenin-7-olate
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: bis(beta-glucosyluronate)bilirubin
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@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([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: codeinone(1+)
SMILES: [H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45
Compound: 3,6-dioxocyclohexa-1,4-dien-1-olate
SMILES: [O-]C1=CC(=O)C=CC1=O
Compound: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N
Compound: (2S)-2-hydroxy-2-methyl-3-oxobutanoate
SMILES: CC(=O)[C@](C)(O)C([O-])=O
Compound: N(omega)-phosphonato-L-arginine
SMILES: [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O
Compound: 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine
SMILES: O[C@H]1[C@@H](O)C(NC(=[NH2+])CNC=O)O[C@@H]1COP([O-])([O-])=O
Compound: N-formimidoylglycine zwitterion
SMILES: [O-]C(=O)CNC=[NH2+]
Compound: N-[(R)-pantothenoyl]-L-cysteinate
SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O
Compound: (RS)-coclaurinium
SMILES: COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O
Compound: (RS)-norcoclaurinium
SMILES: Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1
Compound: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-)
SMILES: C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O
Compound: 1D-myo-inositol 1,2-cyclic phosphate(1-)
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O
Compound: 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium
SMILES: CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC
Compound: 2'-deoxymugineate
SMILES: O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O
Compound: 3-epi-3-hydroxymugineate(2-)
SMILES: O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O
Compound: 5-guanidino-2-oxopentanoic acid zwitterion
SMILES: NC(=[NH2+])NCCCC(=O)C([O-])=O
Compound: (+)-8'-hydroxyabscisate
SMILES: CC(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O
Compound: (2S)-2-carbamoylpyrrolidin-1-ium
SMILES: NC(=O)[C@@H]1CCC[NH2+]1
Compound: 6-acetamido-3-aminohexanoic acid zwitterion
SMILES: CC(=O)NCCCC([NH3+])CC([O-])=O
Compound: L-pyrrolysine zwitterion
SMILES: C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C([O-])=O
Compound: N-(2-methoxyphenyl)-N'-(2-naphthyl)urea
SMILES: C(=O)(NC1=CC=CC=C1OC)NC2=CC3=C(C=CC=C3)C=C2
Compound: 7,8-diaminononanoate cation
SMILES: CC([NH3+])C([NH3+])CCCCCC([O-])=O
Compound: 7beta-aminocephalosporanic acid zwitterion
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O
Compound: adenosylcobinamide phosphate(1-)
SMILES: C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O
Compound: adenosylcob(III)yrinate a,c-diamide(4-)
SMILES: CC1=C2/N=C(/C=C3\N=C([C@@H](CCC([O-])=O)C3(C)C)\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O
Compound: adenosylcobyrate
SMILES: CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O
Compound: mugineate(2-)
SMILES: O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O
Compound: Ile(5)-angiotensin II dizwitterion
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O
Compound: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
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])C[C@H](O)[C@]12C
Compound: 1-pyrroline-3-hydroxy-5-carboxylate
SMILES: OC1CC(N=C1)C([O-])=O
Compound: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-)
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: D-erythro-3-methylmalate(2-)
SMILES: C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: precorrin-6X(8-)
SMILES: C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3
Compound: N(2)-succinyl-L-ornithinate(1-)
SMILES: [NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O
Compound: ectoine zwitterion
SMILES: CC1=[NH+][C@@H](CCN1)C([O-])=O
Compound: alpha-D-glucosamine 1-phosphate(1-)
SMILES: [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O
Compound: 3,4-dehydrothiomorpholine-3-carboxylate
SMILES: [O-]C(=O)C1=NCCSC1
Compound: precorrin-5(8-)
SMILES: CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=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: (E)-2-benzylidenesuccinyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1
Compound: ibogaine
SMILES: [C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)OC)NC42)[H])CC)[H])[H]
Compound: N-succinyl-L-glutamic 5-semialdehyde(2-)
SMILES: [O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O
Compound: precorrin-3B(7-)
SMILES: C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C4/N=C(/C=C5\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O
Compound: (5S)-5-amino-3-oxohexanoic acid zwitterion
SMILES: C[C@H]([NH3+])CC(=O)CC([O-])=O