MonarchInit/C3PO huggingface dataset:
Compound: gibberellin A1(1-)
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O
Compound: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-)
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: gibberellin A20(1-)
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O
Compound: D-ribosylnicotinate
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O
Compound: 3-hydroxypropanoyl-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)CCO
Compound: P(1),P(3)-bis(5'-adenosyl) triphosphate(4-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: ibogamine
SMILES: [C@H]12[C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H]
Compound: gentamycin C1a(5+)
SMILES: C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O
Compound: Se-methyl-L-selenocysteine zwitterion
SMILES: C[Se]C[C@H]([NH3+])C([O-])=O
Compound: precorrin-6Y(6-)
SMILES: C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\[NH2+][C@@](C)([C@@H]5N=C(\C=C([NH2+]1)\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3
Compound: S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-)
SMILES: CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: N(8)-acetylspermidinium(2+)
SMILES: CC(=O)NCCCC[NH2+]CCC[NH3+]
Compound: hydrogenobyrinic acid a,c-diamide(4-)
SMILES: CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC(N)=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(N)=O)[C@@H]2CCC([O-])=O
Compound: cob(II)yrinic acid a,c diamide(4-)
SMILES: CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O
Compound: (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate
SMILES: O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O
Compound: L-dehydroascorbate
SMILES: OC[C@H](O)[C-]1OC(=O)C(=O)C1=O
Compound: Ibotenic acid
SMILES: NC(C(O)=O)c1cc(O)no1
Compound: (Kdo)2-lipid A(6-) (E. coli)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O
Compound: 5-methyldeoxycytidine 5'-diphosphate(3-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N
Compound: D-arabino-hex-3-ulose 6-phosphate(2-)
SMILES: OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: cis-dodec-3-enoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate
SMILES: COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c([O-])c2=O
Compound: cyanidin 3-O-rutinoside betaine
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: N-hydroxy-L-tyrosinate
SMILES: ON[C@@H](Cc1ccc(O)cc1)C([O-])=O
Compound: S-methyl-5-thio-D-ribulose 1-phosphate(2-)
SMILES: CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O
Compound: kanamycin B(5+)
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]([NH3+])[C@@H](O)[C@@H]1O
Compound: ibuprofen
SMILES: CC(C)Cc1ccc(cc1)C(C)C(O)=O
Compound: N(1),N(12)-diacetylsperminium(2+)
SMILES: CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O
Compound: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-)
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O
Compound: N(2')-acetylgentamycin C1a(4+)
SMILES: C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O
Compound: 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-)
SMILES: [C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(=C)CC[C@]2([C@@]1(C)CCCC2(C)C)[H]
Compound: gibberellin A44(1-)
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O
Compound: S-acetylphosphopantotheine(2-)
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])([O-])=O
Compound: (S)-2-amino-6-oxopimelate
SMILES: [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O
Compound: N-acetyl-D-mannosamine 6-phosphate(2-)
SMILES: C([C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC(=O)C)=O
Compound: N-benzyloxycarbonyl-L-leucinate
SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(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-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O
Compound: Ibutilide
SMILES: CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
Compound: L-alpha-glutamyl phosphate(2-)
SMILES: [NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O
Compound: precorrin-3A(7-)
SMILES: C\C1=C2\[NH2+]\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O
Compound: all-cis-5,8,11,14,17-icosapentaenoate
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: (R)-1-ammoniopropan-2-yl phosphate(1-)
SMILES: C[C@H](C[NH3+])OP([O-])([O-])=O
Compound: 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate
SMILES: Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O
Compound: 5-hydroxyimidazole-4-acetate
SMILES: C=1NC(=C(CC(=O)[O-])N1)O
Compound: D-arabinitol 1-phosphate(2-)
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O
Compound: ajmalinium
SMILES: [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]
Compound: Ibutilide fumarate
SMILES: C(/C=C/C(O)=O)(O)=O.C=1(C=CC(NS(C)(=O)=O)=CC1)C(CCCN(CCCCCCC)CC)O.C=1(C=CC(=CC1)NS(C)(=O)=O)C(CCCN(CCCCCCC)CC)O
Compound: D-tyrosine zwitterion
SMILES: [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O
Compound: 5-methylbarbituride
SMILES: C[c-]1c(=O)[nH]c(=O)[nH]c1=O
Compound: N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate
SMILES: CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: kaempferol oxoanion
SMILES: Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]
Compound: 4-hydroxybutyryl-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)CCCO
Compound: cob(I)yrinate a,c diamide(5-)
SMILES: CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O
Compound: 2-deoxy-D-ribofuranose 1-phosphate(2-)
SMILES: OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O
Compound: biochanin A 7-O-beta-D-glucoside 6''-O-malonate
SMILES: COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
Compound: UDP-N-acetyl-D-mannosaminouronate(3-)
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O
Compound: beta-D-fructofuranose 2,6-bisphosphate(4-)
SMILES: OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O
Compound: icaceine
SMILES: [H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)(C4CCC5(C)C(COC5C4=C1)N(C)C)[C@@]23[H]
Compound: precorrin-8X(7-)
SMILES: CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(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)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O
Compound: 4-acetamidobutanoyl-CoA(4-)
SMILES: CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 20-hydroxy-leukotriene E4(1-)
SMILES: [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O
Compound: L-allothreonine zwitterion
SMILES: C[C@H](O)[C@H]([NH3+])C([O-])=O
Compound: 4-hydroxyphenylglyoxylate
SMILES: Oc1ccc(cc1)C(=O)C([O-])=O
Compound: gibberellin A19(2-)
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O
Compound: pyridoxine 5'-phosphate(2-)
SMILES: Cc1ncc(COP([O-])([O-])=O)c(CO)c1O
Compound: Icacine
SMILES: CN(C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)[C@H]3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C
Compound: gibberellin A3(1-)
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O
Compound: 3-disulfanyl-L-alanine zwitterion
SMILES: [NH3+][C@@H](CSS)C([O-])=O
Compound: 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
SMILES: Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: dCDP(3-)
SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1
Compound: gibberellin A8(1-)
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O
Compound: felodipine
SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC
Compound: dGDP(3-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1
Compound: coenzyme B(3-)
SMILES: C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O
Compound: N'-phosphonatoguanidinoethyl methyl phosphate(2-)
SMILES: COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O
Compound: Ichangin
SMILES: CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)c2ccoc2)[C@]11COC(=O)C[C@@H]1O
Compound: N(tele)-methylhistaminium
SMILES: Cn1cnc(CC[NH3+])c1
Compound: alpha-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: D-mannosyl undecaprenyl phosphate(1-)
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)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: lipid IVA(4-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O
Compound: L-mimosine(1-)
SMILES: C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)[O-]
Compound: 3''-adenylylstreptomycin(2+)
SMILES: C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[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: synephrinium
SMILES: C[NH2+]CC(O)c1ccc(O)cc1
Compound: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
SMILES: [H]C(C([H])=C(O)C([O-])=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
Compound: D-2-ammoniohexano-6-lactam
SMILES: [NH3+][C@@H]1CCCCNC1=O
Compound: Ichthyotherol
SMILES: CC#CC#C\C=C\[C@@H]1OCCC[C@H]1O
Compound: nocardicin E(1-)
SMILES: O\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1
Compound: (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+)
SMILES: CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12
Compound: (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+)
SMILES: CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12
Compound: 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O
Compound: 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-)
SMILES: Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1
Compound: 2-methyl-4-oxo-1,4-dihydroquinolin-3-olate
SMILES: Cc1[nH]c2ccccc2c(=O)c1[O-]
Compound: hydrogenselenophosphate
SMILES: OP([O-])([O-])=[Se]
Compound: idazoxan
SMILES: O1C2=C(OC(C=3NCCN3)C1)C=CC=C2
Compound: dehydroabietate
SMILES: [H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C
Compound: 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-)
SMILES: [H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C
Compound: gibberellin A12(2-)
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O
Compound: 5-diphospho-1D-myo-inositol pentakisphosphate(13-)
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)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Compound: N-formyl-L-kynurenine zwitterion
SMILES: [NH3+][C@@H](CC(=O)c1ccccc1NC=O)C([O-])=O
Compound: N-methylanthraniloyl-CoA(4-)
SMILES: CNc1ccccc1C(=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(alpha)-gamma-L-glutamylhistamine zwitterion
SMILES: [NH3+][C@@H](CCC(=O)NCCC1=CNC=N1)C([O-])=O
Compound: 2,4-divinyl protochlorophyllide a(2-)
SMILES: COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61
Compound: L-homoserine lactone(1+)
SMILES: [NH3+][C@H]1CCOC1=O
Compound: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-)
SMILES: [H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C
Compound: 2-hydroxy-2,3-dihydrogenistein-7-olate
SMILES: OC1Oc2cc([O-])cc(O)c2C(=O)C1c1ccc(O)cc1
Compound: 2-hydroxy-6-oxonona-2,4,7-trienedioate
SMILES: [H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O
Compound: 4'''-demalonylsalvianin(1-)
SMILES: O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O
Compound: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate
SMILES: NC(=O)NC1=NC(=O)NC1(O)C([O-])=O
Compound: ifosfamide
SMILES: ClCCNP1(=O)OCCCN1CCCl
Compound: pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine
SMILES: OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N,N-dimethylethanolamine phosphate(1-)
SMILES: C[NH+](C)CCOP([O-])([O-])=O
Compound: 2,3-dihydroxy-trans-cinnamate
SMILES: Oc1cccc(\C=C\C([O-])=O)c1O
Compound: p-coumaroylagmatine(1+)
SMILES: [H]C(=CC(=O)NCCCCNC(N)=[NH2+])C1=CC=C(O)C=C1
Compound: D-allothreonine zwitterion
SMILES: C[C@@H](O)[C@@H]([NH3+])C([O-])=O
Compound: amidinoproclavaminic acid zwitterion
SMILES: NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O
Compound: N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn zwitterion
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O
Compound: N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Ilexolide A
SMILES: C[C@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1C)C(O)=O
Compound: N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H]([NH3+])C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: N(omega)-phosphohypotaurocyamine(2-)
SMILES: [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O
Compound: (S)-3-aminoisobutyric acid zwitterion
SMILES: C[C@@H](C[NH3+])C([O-])=O
Compound: alpha-D-galacturonate
SMILES: O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: 8(R)-HPODE(1-)
SMILES: CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO
Compound: Illudin M
SMILES: CC1=C2[C@@H](O)C(C)(C)C=C2C(=O)[C@](C)(O)C11CC1
Compound: CDP-D-glucose(2-)
SMILES: Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: trypanothione disulfide(1+)
SMILES: [NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O
Compound: (R)-1-pyrroline-5-carboxylate
SMILES: [O-]C(=O)[C@H]1CCC=N1
Compound: (3S)-citramalyl-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[C@](C)(O)C([O-])=O
Compound: but-2-enoyl-CoA(4-)
SMILES: CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: Illudin S
SMILES: CC1=C2[C@@H](O)[C@](C)(CO)C=C2C(=O)[C@](C)(O)C11CC1
Compound: 4-oxoprolinate
SMILES: [O-]C(=O)C1CC(=O)CN1
Compound: L-3-oxoalaninate
SMILES: [H]C(=O)[C@H](N)C([O-])=O
Compound: L-2-aminoadipate(1-)
SMILES: [NH3+][C@@H](CCCC([O-])=O)C([O-])=O
Compound: ADP-D-ribose 2'-phosphate(4-)
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]1OP([O-])([O-])=O
Compound: D-fructofuranose 1-phosphate(2-)
SMILES: OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: O-phosphonato-L-threonine(2-)
SMILES: C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O
Compound: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
SMILES: [H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-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@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O
Compound: 17-O-acetylajmalinium
SMILES: [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41
Compound: Imazalil nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1
Compound: O-phosphonatooxy-D-serine(2-)
SMILES: [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O
Compound: 5-phospho-beta-D-ribosylaminium(1-)
SMILES: [NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 6-hydroxypseudooxynicotinium(1+)
SMILES: C[NH2+]CCCC(=O)c1ccc(O)nc1
Compound: 3-sulfonatolactate(2-)
SMILES: OC(CS([O-])(=O)=O)C([O-])=O
Compound: 3-epi-3-hydroxy-2'-deoxymugineate
SMILES: O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O
Compound: 3''-deamino-3''-oxonicotianaminium(1-)
SMILES: [O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O
Compound: chlorophyllide b(1-)
SMILES: C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4C=O)CC)C(=C2C)C=C
Compound: pheophorbide a(2-)
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C
Compound: divinyl chlorophyllide a(1-)
SMILES: COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61
Compound: (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILES: O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O
Compound: 1,6-anhydro-N-acetyl-beta-muramate
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O
Compound: (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate
SMILES: O[C@@H]1C=C([O-])C(=O)[C@H](O)[C@H]1O
Compound: (R)-2-benzylsuccinate
SMILES: [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O
Compound: (7R)-7-(4-carboxylatobutanamido)cephalosporanate
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O
Compound: D-tagatofuranose 1,6-bisphosphate(4-)
SMILES: O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O
Compound: D-tagatofuranose 6-phosphate(2-)
SMILES: OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: flaviolin-2-olate
SMILES: Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1
Compound: (2R,4S)-2,4-diazaniumylpentanoate
SMILES: C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O
Compound: molybdopterin(3-)
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2
Compound: imidacloprid
SMILES: [O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1
Compound: 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol
SMILES: [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: phosphonatoenolpyruvate
SMILES: [O-]C(=O)C(=C)OP([O-])([O-])=O
Compound: 7-ammoniomethyl-7-deazaguanine
SMILES: Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1
Compound: 3,3,3-tetraminium(4+)
SMILES: [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]
Compound: N-acetyl-beta-neuraminate
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-)
SMILES: [NH3+][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: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-)
SMILES: [H]C(=O)N[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: UDP-beta-L-threo-pentopyranos-4-ulose(2-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate
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[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O
Compound: 7-chloro-L-tryptophan zwitterion
SMILES: [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O
Compound: calcitroate
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O
Compound: red chlorophyll catabolite(2-)
SMILES: [H]C(=O)c1[nH]c(Cc2[nH]c3\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C
Compound: primary fluorescent chlorophyll catabolite(2-)
SMILES: [H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C(=C2/N=C(CC4NC(=O)C(C=C)=C4C)[C@@H](C)[C@@H]2CCC([O-])=O)C(C(=O)OC)=C3[O-])N1
Compound: D-glucopyranuronate
SMILES: OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: N-acetyl-beta-muramate 6-phosphate
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O
Compound: N-acetylmuramate 6-phosphate
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O
Compound: 2-ammonio-2-deoxy-D-glucopyranose
SMILES: [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: threo-3-methyl-L-aspartate(1-)
SMILES: C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-)
SMILES: [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: N-hydroxy-L-phenylalaninate
SMILES: ON[C@@H](Cc1ccccc1)C([O-])=O
Compound: N,N-dihydroxy-L-phenylalaninate
SMILES: ON(O)[C@@H](Cc1ccccc1)C([O-])=O
Compound: N-hydroxy-L-tryptophanate
SMILES: ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: N,N-dihydroxy-L-tryptophanate
SMILES: ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O
Compound: gamma-L-glutamylputrescinium(1+)
SMILES: [NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium
SMILES: [NH3+]CCC\C=[NH+]\CCC[NH3+]
Compound: 4-methylene-L-glutamate(1-)
SMILES: [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O
Compound: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O
Compound: D-mannopyranose 6-phosphate(2-)
SMILES: OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (S)-5-oxo-2,5-dihydro-2-furylacetate
SMILES: [O-]C(=O)C[C@@H]1OC(=O)C=C1
Compound: (R)-2-O-sulfonatolactate(2-)
SMILES: C[C@@H](OS([O-])(=O)=O)C([O-])=O
Compound: (R)-3-sulfolactate
SMILES: O[C@@H](CS([O-])(=O)=O)C([O-])=O
Compound: 2-aminobut-2-enoate
SMILES: [H]C(C)=C(N)C([O-])=O
Compound: 7(1)-hydroxychlorophyllide a(1-)
SMILES: CCC1=C(CO)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: pyropheophorbide a anion
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C
Compound: 13(2)-carboxypyropheophorbide a(2-)
SMILES: CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C
Compound: 3-(3,4-dihydroxyphenyl)propanoate
SMILES: Oc1ccc(CCC([O-])=O)cc1O
Compound: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate
SMILES: CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O
Compound: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate
SMILES: CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O
Compound: 1D-myo-inositol 1,2,3,5,6-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: N-iminiumylmethyl-L-aspartate
SMILES: [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O
Compound: 5-deoxy-alpha-D-ribose 1-phosphate(2-)
SMILES: C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O
Compound: 2-deoxy-L-arabinono-1,4-lactone
SMILES: OC[C@@H]1OC(=O)C[C@H]1O
Compound: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-)
SMILES: [H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: ADP-alpha-D-ribose 1''-phosphate(4-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: pGpG(3-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O
Compound: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-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-])=O)C(=O)NCCCC[C@@H]([NH3+])C([O-])=O
Compound: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate
SMILES: CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O
Compound: S-(hydroxymethyl)glutathione(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O
Compound: 6-phosphonatooxy-D-gluconate
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: demethylsulochrin(1-)
SMILES: COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O
Compound: L-2,4-diazaniumylbutyrate
SMILES: [NH3+]CC[C@H]([NH3+])C([O-])=O
Compound: 7,8-dihydroneopterin 3'-phosphate(2-)
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: N-(3-carboxylatopropanoyl)-L-glutamate(3-)
SMILES: [O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O
Compound: (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate
SMILES: O[C@H]1C=CC=C([C@@H]1O)C([O-])=O
Compound: N-acetyl-L-citrullinate
SMILES: CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O
Compound: 4-O-phosphonato-D-erythronate(3-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O
Compound: N-acetyl-LL-2,6-diaminopimelate(1-)
SMILES: CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
SMILES: CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O
Compound: (S)-1-piperideine-6-carboxylate
SMILES: [H][C@]1(CCCC=N1)C([O-])=O
Compound: N-(4-bromophenyl)-3,4,5,6-tetrahydrophthalimide
SMILES: Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O
Compound: N-acetyl-alpha-neuraminate
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: (R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate
SMILES: [O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O
Compound: L-methionine (S)-S-oxide zwitterion
SMILES: C[S@](=O)CC[C@H]([NH3+])C([O-])=O
Compound: L-methionine (R)-S-oxide zwitterion
SMILES: C[S@@](=O)CC[C@H]([NH3+])C([O-])=O
Compound: 3-dehydro-L-gulonate 6-phosphate
SMILES: O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O
Compound: 3-oxo-3-ureidopropanoate
SMILES: NC(=O)NC(=O)CC([O-])=O
Compound: 2-formylglutarate(2-)
SMILES: [H]C(=O)C(CCC([O-])=O)C([O-])=O
Compound: 2-hydroxymethylglutarate
SMILES: OCC(CCC([O-])=O)C([O-])=O
Compound: 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate
SMILES: [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O
Compound: CDP-choline(1-)
SMILES: C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: 2,6-dihydroxynicotinate
SMILES: Oc1ccc(C([O-])=O)c(O)n1
Compound: (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate
SMILES: CC(=O)c1c(O)c(C)c(O)c(c1O)[C@@]1(C)C=CC([O-])=C(C(C)=O)C1=O
Compound: D-dopachrome(1-)
SMILES: [H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O
Compound: 2-hydroxy-3-methylhexadecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 2,3-dihydroxy-2,3-dihydrobenzoyl-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=CC=CC(O)C1O
Compound: cis-3,4-didehydroadipoyl-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\C=C/CC([O-])=O
Compound: cis-3,4-didehydroadipoyl-CoA semialdehyde(4-)
SMILES: [H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-(1-carboxylatovinyloxy)anthranilate
SMILES: Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O
Compound: 2-azaniumyl-2-deoxyisochorismate
SMILES: [NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O
Compound: 2-O-sinapoyl-D-glucarate(2-)
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O
Compound: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-)
SMILES: [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O
Compound: 1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate
SMILES: CSCCC(=O)C(\[O-])=C\O
Compound: (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate
SMILES: CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O
Compound: (S,S)-9,10-dihydroxyoctadecanoate
SMILES: C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)([O-])=O
Compound: N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion
SMILES: [NH3+]CCCCCC(=O)NCCCCCC([O-])=O
Compound: (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate
SMILES: CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O
Compound: 4-(L-gamma-glutamylamino)butanoate
SMILES: [NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O
Compound: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-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=CC(O)CC=C1
Compound: 5-amino-2-oxopentanoic acid zwitterion
SMILES: [NH3+]CCCC(=O)C([O-])=O
Compound: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O
Compound: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O
Compound: c-di-GMP(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O
Compound: ascopyrone M(1-)
SMILES: OC[C@H]1OCC(=O)C([O-])=C1
Compound: ascopyrone P(1-)
SMILES: OC[C@@H]1CC(=O)C([O-])=CO1
Compound: 5beta-scymnol sulfate(1-)
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O
Compound: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-)
SMILES: [H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O
Compound: deoxycholoyl-CoA(4-)
SMILES: [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: phenylglyoxylyl-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)C(=O)c1ccccc1
Compound: sophoraflavanone B(1-)
SMILES: CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
Compound: leachianone G(1-)
SMILES: CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O
Compound: 5-methylthio-2-oxopentanoate
SMILES: CSCCCC(=O)C([O-])=O
Compound: 2-(2-methylthioethyl)malate(2-)
SMILES: CSCCC(O)(CC([O-])=O)C([O-])=O
Compound: 2-(3-methylthiopropyl)malate(2-)
SMILES: CSCCCC(O)(CC([O-])=O)C([O-])=O
Compound: (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate
SMILES: O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O
Compound: (R,R)-chrysanthemyl diphosphate(3-)
SMILES: CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C
Compound: imipramine hydrochloride
SMILES: [Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12
Compound: lavandulyl diphosphate(3-)
SMILES: CC(=C)C(COP([O-])(=O)OP([O-])([O-])=O)CC=C(C)C
Compound: terpentedienyl diphosphate(3-)
SMILES: [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: tuberculosinyl diphosphate(3-)
SMILES: C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: sulfonatoacetate
SMILES: [O-]C(=O)CS([O-])(=O)=O
Compound: (R)-beta-alanopine(1-)
SMILES: C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O
Compound: N-acetyl-beta-D-glucosamine 6-phosphate(2-)
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: precorrin-2(7-)
SMILES: C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O
Compound: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-)
SMILES: CSCCC(=O)C(=O)COP([O-])([O-])=O
Compound: (2S)-2-hydroxy-3-oxobutyl phosphate(2-)
SMILES: CC(=O)[C@@H](O)COP([O-])([O-])=O
Compound: iminoaspartate
SMILES: [O-]C(=O)CC(=N)C([O-])=O
Compound: dihomomethionine zwitterion
SMILES: CSCCCCC([NH3+])C([O-])=O
Compound: trihomomethionine zwitterion
SMILES: CSCCCCCC([NH3+])C([O-])=O
Compound: tetrahomomethionine zwitterion
SMILES: CSCCCCCCC([NH3+])C([O-])=O
Compound: pentahomomethionine zwitterion
SMILES: CSCCCCCCCC([NH3+])C([O-])=O
Compound: hexahomomethionine zwitterion
SMILES: CSCCCCCCCCC([NH3+])C([O-])=O
Compound: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: N-hydroxydihomomethioninate
SMILES: CSCCCCC(NO)C([O-])=O
Compound: N-hydroxytrihomomethioninate
SMILES: CSCCCCCC(NO)C([O-])=O
Compound: N-hydroxytetrahomomethioninate
SMILES: CSCCCCCCC(NO)C([O-])=O
Compound: N-hydroxypentahomomethioninate
SMILES: CSCCCCCCCC(NO)C([O-])=O
Compound: N-hydroxyhexahomomethioninate
SMILES: CSCCCCCCCCC(NO)C([O-])=O
Compound: N,N-dihydroxyhexahomomethioninate
SMILES: CSCCCCCCCCC(N(O)O)C([O-])=O
Compound: N,N-dihydroxydihomomethioninate
SMILES: CSCCCCC(N(O)O)C([O-])=O
Compound: N,N-dihydroxytrihomomethioninate
SMILES: CSCCCCCC(N(O)O)C([O-])=O
Compound: N,N-dihydroxytetrahomomethioninate
SMILES: CSCCCCCCC(N(O)O)C([O-])=O
Compound: N,N-dihydroxypentahomomethioninate
SMILES: CSCCCCCCCC(N(O)O)C([O-])=O
Compound: imperatorin
SMILES: CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
Compound: (3S)-3-hydroxy-L-asparagine zwitterion
SMILES: NC(=O)[C@@H](O)[C@H]([NH3+])C([O-])=O
Compound: 2-methyl-3-oxosuccinate(2-)
SMILES: CC(C([O-])=O)C(=O)C([O-])=O
Compound: 5-deoxy-D-glucuronate
SMILES: O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O
Compound: (2S,3S)-2-methylcitrate(3-)
SMILES: C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O
Compound: 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-)
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1
Compound: N-(3-acetamidopropyl)-4-ammoniobutanal
SMILES: [H]C(=O)CCC[NH2+]CCCNC(C)=O
Compound: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion
SMILES: CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O
Compound: Imperialine
SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O
Compound: hydroxypyruvaldehyde phosphate(2-)
SMILES: [H]C(=O)C(=O)COP([O-])([O-])=O
Compound: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-)
SMILES: CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O
Compound: N(2)-(3-carboxylatopropionyl)-L-citrullinate
SMILES: NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O
Compound: futalosinate
SMILES: O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: dehypoxanthine futalosinate
SMILES: OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O
Compound: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-)
SMILES: O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12
Compound: 3,7-dideoxy-D-threo-hepto-2,6-diuolosonate
SMILES: CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O
Compound: N-(3-ammoniopropyl)-4-ammoniobutanal
SMILES: [H]C(=O)CCC[NH2+]CCC[NH3+]
Compound: Inabenfide
SMILES: OC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccncc1
Compound: beta-D-fructofuranosyl alpha-D-mannopyranoside 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: 3,3'-biflaviolin 2,2'-diolate
SMILES: Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O
Compound: 3,8'-biflaviolin 2,2'-diolate
SMILES: Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12
Compound: taurohyocholate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
Compound: hyodeoxycholate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O
Compound: murideoxycholate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O
Compound: glycochenodeoxycholate 7-sulfate(2-)
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O
Compound: 2-oxo-1,2-dihydroquinoline-4-carboxylate
SMILES: [O-]C(=O)c1cc(=O)[nH]c2ccccc12
Compound: N-acetylphosphinothricin(2-)
SMILES: CC(=O)NC(CCP(C)([O-])=O)C([O-])=O
Compound: N-acetyl-D-hexosamine 1-phosphate(2-)
SMILES: C1(C(C([C@@H](CO)OC1OP(=O)([O-])[O-])O)O)NC(=O)C
Compound: phosphinothricin(1-)
SMILES: CP([O-])(=O)CCC([NH3+])C([O-])=O
Compound: (2R)-homocitrate(3-)
SMILES: O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: UDP-alpha-D-glucose(2-)
SMILES: OC[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](O)[C@@H](O)[C@@H]1O
Compound: 1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside
SMILES: [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside
SMILES: [NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)
SMILES: Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1
Compound: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion
SMILES: [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@@H]12
Compound: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O
Compound: precorrin-1(8-)
SMILES: C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O
Compound: cob(II)yrinate(6-)
SMILES: [H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)\C(N1[Co+])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]1CCC([O-])=O
Compound: 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-)
SMILES: CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O
Compound: 1,4-dihydroxy-2-naphthoyl-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)c1cc(O)c2ccccc2c1O
Compound: 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-)
SMILES: [NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O
Compound: Indaconitine
SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC
Compound: UDP-2-acetamido-2-deoxy-D-glucuronate(3-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O
Compound: 2-(E)-O-feruloyl-D-galactarate(2-)
SMILES: COC1=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)=CC=C1O
Compound: beta-L-aspartylhydroxamic acid zwitterion
SMILES: [NH3+][C@@H](CC(=O)NO)C([O-])=O
Compound: S-sulfanylglutathionate(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O
Compound: sphingosine-1-phosphocholine(1+)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C
Compound: precursor Z(2-)
SMILES: Nc1nc2NC3OC4COP([O-])(=O)O[C-]4C(=O)C3Nc2c(=O)[nH]1
Compound: L-galactose 1-phosphate(2-)
SMILES: OC[C@@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-)
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[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O
Compound: thyroxine sulfate(1-)
SMILES: [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O
Compound: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-)
SMILES: O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
Compound: ternatin C5(2-)
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (2E)-but-2-ene-1,2,3-tricarboxylate
SMILES: C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O
Compound: (R)-piperazin-4-ium-2-carboxamide(1+)
SMILES: NC(=O)[C@H]1C[NH2+]CCN1
Compound: (R)-piperazine-2-carboxylic acid zwitterion
SMILES: [O-]C(=O)[C@H]1CNCC[NH2+]1
Compound: beta-alaninium amide
SMILES: NC(=O)CC[NH3+]
Compound: (S)-piperazin-4-ium-2-carboxamide(1+)
SMILES: NC(=O)[C@@H]1C[NH2+]CCN1
Compound: (S)-piperazine-2-carboxylic acid zwitterion
SMILES: [O-]C(=O)[C@@H]1CNCC[NH2+]1
Compound: Ile(5)-angiotensin II (1-7) 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-])=O
Compound: lipoyl-AMP(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O
Compound: isopimarate
SMILES: [H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C
Compound: kaempferide(1-)
SMILES: COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]
Compound: L-tagatofuranose 6-phosphate(2-)
SMILES: OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: L-lupinic acid zwitterion
SMILES: C\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12
Compound: N-formimidoyl-L-glutamate(1-)
SMILES: [H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O
Compound: N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion
SMILES: CC(=O)NCC[C@H]([NH3+])C([O-])=O
Compound: indapamide
SMILES: CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Compound: 16-methoxytabersoninium(1+)
SMILES: [H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
Compound: oxalatosuccinate(3-)
SMILES: [O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O
Compound: propanoyl phosphate(2-)
SMILES: CCC(=O)OP([O-])([O-])=O
Compound: 2,2'-iminodipropanoate(1-)
SMILES: CC([NH2+]C(C)C([O-])=O)C([O-])=O
Compound: 2,4-diazaniumylpentanoate
SMILES: CC([NH3+])CC([NH3+])C([O-])=O
Compound: 2,4-dihydroxyhept-2-enedioate
SMILES: OC(CCC([O-])=O)C=C(O)C([O-])=O
Compound: thiamine(1+) diphosphate(3-)
SMILES: Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1
Compound: thiamine(1+) triphosphate(4-)
SMILES: Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1
Compound: 2-(1-hydroxyethyl)thiamine diphosphate(2-)
SMILES: CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N
Compound: Indeloxazine
SMILES: C(Oc1cccc2C=CCc12)C1CNCCO1
Compound: ADP-D-galactose
SMILES: Nc1ncnc2n(cnc12)[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: 3,4,5-trimethoxycinnamate
SMILES: [H]C(=Cc1cc(OC)c(OC)c(OC)c1)C([O-])=O
Compound: 2-amino-4-hydroxy-6-methylpyrimidine
SMILES: Cc1cc(O)nc(N)n1
Compound: Indicaxanthin
SMILES: OC(=O)[C@@H]1CC(=C\C=[N+]2\CCC[C@H]2C([O-])=O)/C=C(N1)C(O)=O
Compound: 2-amino-4-chloro-6-methylpyrimidine
SMILES: Cc1cc(Cl)nc(N)n1
Compound: N-arachidonoylglycine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O
Compound: 3,4,5-trimethoxydihydrocinnamate
SMILES: COc1cc(CCC([O-])=O)cc(OC)c1OC
Compound: procion orange MX-2R
SMILES: CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1
Compound: cyanuric chloride
SMILES: Clc1nc(Cl)nc(Cl)n1
Compound: procion yellow MX-4R
SMILES: [Na+].[Na+].COc1ccc(cc1\N=N\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O