MonarchInit/C3PO huggingface dataset:
Compound: (R)-2-hydroxy-4-methylpentanoic acid
SMILES: CC(C)C[C@@H](O)C(O)=O
Compound: (R)-2-hydroxy-4-methylpentanoate
SMILES: CC(C)C[C@@H](O)C([O-])=O
Compound: (2R,3S)-2-hydroxy-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@@H](O)C(O)=O
Compound: (2R,3S)-2-hydroxy-3-methylpentanoate
SMILES: CC[C@H](C)[C@@H](O)C([O-])=O
Compound: (R)-2-hydroxynonanoic acid
SMILES: CCCCCCC[C@@H](O)C(O)=O
Compound: glycinexylidide hydrochloride
SMILES: Cl.Cc1cccc(C)c1NC(=O)CN
Compound: Guanabenz acetate
SMILES: C=1(C(=CC=CC1Cl)Cl)/C=N/NC(=N)N.C(C)(=O)O
Compound: (R)-2-hydroxynonanoate
SMILES: CCCCCCC[C@@H](O)C([O-])=O
Compound: (R)-2-hydroxyadipic acid
SMILES: O[C@H](CCCC(O)=O)C(O)=O
Compound: 2-amino-2',6'-butyroxylidide
SMILES: CCC(N)C(=O)Nc1c(C)cccc1C
Compound: (R)-2-hydroxyadipate(2-)
SMILES: O[C@H](CCCC([O-])=O)C([O-])=O
Compound: (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid
SMILES: CP(O)(=O)CC[C@@H](O)C(O)=O
Compound: 4-hydroxy-2,6-dimethylaniline
SMILES: Cc1cc(O)cc(C)c1N
Compound: 4-hydroxy-6-methylaniline
SMILES: Cc1cc(O)ccc1N
Compound: sulfamoxole
SMILES: Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C
Compound: dalpatein
SMILES: COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O
Compound: guanadrel
SMILES: NC(=N)NCC1COC2(CCCCC2)O1
Compound: dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside
SMILES: COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2c1=O
Compound: dalnigrein
SMILES: COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O
Compound: thymidine 3'-monophosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: 2'-deoxyguanosine 3'-monophosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1
Compound: inosine 3'-monophosphate
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12
Compound: N-dodecanoyl-L-homoserine lactone
SMILES: CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O
Compound: guanadrel sulfate
SMILES: OS(O)(=O)=O.NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1
Compound: guanethidine
SMILES: NC(=N)NCCN1CCCCCCC1
Compound: Guanfacine
SMILES: NC(=N)NC(=O)Cc1c(Cl)cccc1Cl
Compound: Guanfacine hydrochloride
SMILES: C1(CC(NC(N)=N)=O)=C(C=CC=C1Cl)Cl.Cl
Compound: radicicol
SMILES: C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Compound: fenticlor
SMILES: Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
Compound: guattegaumerine
SMILES: COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O
Compound: iminoctadine
SMILES: NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N
Compound: Guibourtinidol-(4alpha->6)-catechin
SMILES: O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@H](O)[C@H](Oc3cc(O)ccc13)c1ccc(O)cc1)c2O
Compound: Gulono-1,4-lactone
SMILES: OCC(O)C1OC(=O)C(O)C1O
Compound: guvacine
SMILES: OC(=O)C1=CCCNC1
Compound: Gymnemic acid I
SMILES: C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
Compound: Gynocardin
SMILES: OC[C@H]1O[C@@H](O[C@]2(C=C[C@H](O)[C@H]2O)C#N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Gypenoside XXV
SMILES: CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: gypsogenin
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: Gyrocarpine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c(OC)c(O)cc6CCN(C)[C@H](Cc7ccc(Oc1c2)cc7)c56)cc34
Compound: gyromitrin
SMILES: [H]C(C)=NN(C)C([H])=O
Compound: sulfurothioic S-acid
SMILES: [H]OS(=O)(=O)S[H]
Compound: HLo7
SMILES: [I-].[I-].NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N/O)cc1
Compound: HMMF
SMILES: N(C)(CO)C(=O)[H]
Compound: HR 780
SMILES: CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
Compound: Haemanthamine
SMILES: CO[C@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3
Compound: (+)-haematoxylin
SMILES: [H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc1c(O)c(O)ccc21
Compound: Haemocorin
SMILES: COc1cc2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)c3c(ccc(c1O)c23)-c1ccccc1
Compound: Halazepam
SMILES: C(C(F)(F)F)N1C=2C(C(=NCC1=O)C3=CC=CC=C3)=CC(=CC2)Cl
Compound: Halfordinol
SMILES: Oc1ccc(cc1)-c1cnc(o1)-c1cccnc1
Compound: cefditoren pivoxil
SMILES: [H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C
Compound: Hallactone A
SMILES: CC(C)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O
Compound: hallactone B
SMILES: [H][C@]12C[C@]3(C)C4=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]44O[C@@H]4[C@@]4([H])OC(=O)[C@@](C)([C@@]1([H])O2)[C@@]34[H]
Compound: N-(3-oxododecanoyl)-D-homoserine lactone
SMILES: CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O
Compound: Halofantrine
SMILES: CCCCN(CCCC)CC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F
Compound: haloperidol
SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Compound: Haloprogin
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI
Compound: halothane
SMILES: [H]C(Cl)(Br)C(F)(F)F
Compound: Haplodimerine
SMILES: COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]1[C@H]4c2c(OC1(C)C)c1ccccc1[nH]c2=O
Compound: Haplophyllidine
SMILES: COc1c2CC[C@@H](O)[C@](CC=C(C)C)(OC)c2nc2occc12
Compound: Haplophytine
SMILES: COc1c2N(C)[C@@H]3C=C[C@]45CC(=O)O[C@@]44N(CC[C@@]34c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c(O)cccc13)C2=O)CCC5
Compound: Haplopine
SMILES: COc1c(O)ccc2c(OC)c3ccoc3nc12
Compound: harman
SMILES: Cc1nccc2c3ccccc3[nH]c12
Compound: Harpagoside
SMILES: C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)\C=C\c1ccccc1
Compound: Harringtonine
SMILES: COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN3CCC[C@]23C=C1OC
Compound: Harrisonin
SMILES: COC(=O)\C=C/[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@]2(O)OC(C)(C)C(=O)[C@]12O)c1ccoc1
Compound: 2-acetyl-5-methylfuran
SMILES: CC(=O)c1ccc(C)o1
Compound: Harzianopyridone
SMILES: COc1[nH]c(=O)c(C(=O)[C@H](C)C\C=C\C)c(O)c1OC
Compound: Hasubanonine
SMILES: COc1ccc2CC[C@]34N(C)CC[C@]3(CC(=O)C(OC)=C4OC)c2c1OC
Compound: Heavenly blue anthocyanin
SMILES: COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Compound: Hecogenin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]11CC[C@@H](C)CO1
Compound: hederagenin 3-O-arabinoside
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: helenalin
SMILES: C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O
Compound: 6-methylcoumarin
SMILES: C1=C(C=C2C=CC(OC2=C1)=O)C
Compound: Helenien
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]2C(C)=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
Compound: heliamine
SMILES: COC1=CC2=C(CNCC2)C=C1OC
Compound: heliangin
SMILES: [H][C@@]12C[C@H](O)\C(C)=C\[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@@]1(C)O2)OC(=O)C(\C)=C\C
Compound: Helianthoside A
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(O)=O)C4(C)C)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: Heliettin
SMILES: CC(C)(O)C1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C
Compound: heliosupine
SMILES: [H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C
Compound: Heliotridine
SMILES: OCC1=CCN2CC[C@H](O)[C@@H]12
Compound: Heliotrine
SMILES: CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12
Compound: Hellebrigenin 3-acetate
SMILES: CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)c1ccc(=O)oc1
Compound: Hellicoside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H](O)c3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Helminthosporal
SMILES: CC(C)C1CCC2(C)C(C=O)C1C(C=O)=C2C
Compound: Helminthosporol
SMILES: CC(C)C1CCC2(C)C(CO)C1C(C=O)=C2C
Compound: helminthosporoside A
SMILES: [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@@H](CC(C)=C4C3)O[C@@H]3O[C@]([H])([C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]3O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: helveticoside
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C1=CC(=O)OC1
Compound: Hemigossypol
SMILES: CC(C)c1c(O)c(O)c(C=O)c2c(O)cc(C)cc12
Compound: hentriacontan-16-one
SMILES: CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
Compound: hentriacontane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: hentriacontane-14,16-dione
SMILES: CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC
Compound: 3,4,5-trimethoxycinnamic acid
SMILES: [H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O
Compound: propan-1-aminium
SMILES: CCC[NH3+]
Compound: heptan-2-one
SMILES: CCCCCC(C)=O
Compound: Heptopyranosides
SMILES: CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: cladribine
SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Compound: herbimycin
SMILES: CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1OC)C2=O
Compound: Heritonin
SMILES: COc1cc2[C@H](C)C[C@@H]3OC(=O)C(C)=C3c2cc1C
Compound: Hernandezine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Compound: Hernandulcin
SMILES: CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CC1=O
Compound: herniarin
SMILES: C=1C=C(C=C2C1C=CC(=O)O2)OC
Compound: tioxolone
SMILES: Oc1ccc2sc(=O)oc2c1
Compound: hetacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C(O)=O
Compound: Heteratisine
SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2
Compound: Heterocodeine
SMILES: CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45
Compound: Heterodendrin
SMILES: CC(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
Compound: 2-(4-methoxyphenyl)-2-oxoethyl dithiobutyrate
SMILES: CCCC(=S)SCC(=O)c1ccc(OC)cc1
Compound: Hetisine
SMILES: C[C@@]12CN3C4C[C@@]56CC(=C)[C@H]7[C@H](O)C5C3[C@@](C[C@@H](O)C1)([C@@H]24)[C@@H]6[C@@H]7O
Compound: Hexachloro-1,3-butadiene
SMILES: ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
Compound: hexachlorobenzene
SMILES: Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Compound: hexachlorophene
SMILES: Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Compound: papulacandin B
SMILES: CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C/C=C/C(O)CC)[C@H](O)[C@H](O)[C@H]1O
Compound: Hexamethonium
SMILES: C[N+](C)(C)CCCCCC[N+](C)(C)C
Compound: Hexazinone
SMILES: CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C
Compound: hexobarbital
SMILES: CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
Compound: Hexocyclium
SMILES: C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1
Compound: hexocyclium methyl sulfate
SMILES: C1=CC=CC(=C1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O.S(OC)(=O)(=O)[O-]
Compound: Hexose-1,5-lactone
SMILES: OC[C@H]1OC(=O)C(O)C(O)C1O
Compound: Hibiscoquinone A
SMILES: CC(C)c1cc(O)c(C=O)c2C(=O)C(=O)C(C)=Cc12
Compound: Hildecarpin
SMILES: COc1cc2[C@@H]3Oc4cc5OCOc5cc4[C@]3(O)COc2cc1O
Compound: himachalol
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC[C@@]2(C)O
Compound: himbacine
SMILES: C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Compound: hinokiflavone
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)c(Oc3ccc(cc3)-c3cc(=O)c4c(O)cc(O)cc4o3)c(O)cc2o1
Compound: hinokinin
SMILES: O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Compound: hippeastrine
SMILES: [H][C@]12OC(=O)c3cc4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O
Compound: 2-deoxy-D-glucono-1,5-lactone
SMILES: OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O
Compound: 6-deoxy-D-glucono-1,5-lactone
SMILES: C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 6-deoxy-D-galactono-1,5-lactone
SMILES: C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: (3S)-3-hydroxy-L-aspartate(1-)
SMILES: [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O
Compound: (E)-cinnamoyl-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=C\c1ccccc1
Compound: (R)-2-benzylsuccinyl-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@@H](CC([O-])=O)Cc1ccccc1
Compound: (R)-phenyllactoyl-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@H](O)Cc1ccccc1
Compound: 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide
SMILES: [O-]C(=O)CC[c-]1[nH]cnc1=O
Compound: 1L-myo-inositol 1,2,3,4,6-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: 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)
SMILES: [H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O
Compound: 2-deoxy-alpha-D-ribose 1-phosphate(2-)
SMILES: OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O
Compound: Hircinol
SMILES: COc1cc(O)cc2CCc3cccc(O)c3-c12
Compound: 2-methylbut-2-enoyl-CoA(4-)
SMILES: CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3,3',5'-triiodo-L-thyronine zwitterion
SMILES: [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O
Compound: 4-carboxylatomethylenebut-2-en-4-olide
SMILES: [H]C(C([O-])=O)=C1OC(=O)C=C1
Compound: 4-fluoro-L-threonine zwitterion
SMILES: [NH3+][C@@H]([C@H](O)CF)C([O-])=O
Compound: (-)-usnic acid(2-)
SMILES: CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O
Compound: beta-D-fructofuranose 2-phosphate(2-)
SMILES: OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: beta-L-fucose 1-phosphate(2-)
SMILES: C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Hirsutic acid C
SMILES: C[C@@]1(C[C@@H]2C[C@@]34O[C@@H]3[C@H](O)C(=C)[C@@]4(C)[C@@H]2C1)C(O)=O
Compound: N,N-dihydroxy-L-tyrosinate
SMILES: ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O
Compound: indol-3-ylacetyl-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)Cc1c[nH]c2ccccc12
Compound: (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-)
SMILES: O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O
Compound: GDP-beta-L-fucose(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: 3,5-dibromo-4-oxidobenzoate(2-)
SMILES: [O-]C(=O)c1cc(Br)c([O-])c(Br)c1
Compound: dTDP-D-galactose(2-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
Compound: feruloyl-CoA(4-)
SMILES: COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O
Compound: 3-(3-hydroxyphenyl)propanoate
SMILES: Oc1cccc(CCC([O-])=O)c1
Compound: 3-ammonio-2-oxopropyl phosphate(1-)
SMILES: [NH3+]CC(=O)COP([O-])([O-])=O
Compound: hirsutidin
SMILES: COc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(OC)c(O)c(OC)c1
Compound: N(alpha)-methyl-L-tryptophan zwitterion
SMILES: C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
Compound: 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: agaritine zwitterion
SMILES: [NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C([O-])=O
Compound: acetoacetyl-CoA(4-)
SMILES: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: coenzyme A(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)NCCS
Compound: acetyl-CoA(4-)
SMILES: 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: blasticidin S(1+)
SMILES: CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]
Compound: His-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O
Compound: hydroxyacetone phosphate(2-)
SMILES: CC(=O)COP([O-])([O-])=O
Compound: 3-oxopristanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(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
Compound: succinyl-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)CCC([O-])=O
Compound: (+)-bornyl diphosphate(3-)
SMILES: [H][C@@]1(CC2CCC1(C)C2(C)C)OP([O-])(=O)OP([O-])([O-])=O
Compound: (+)-dihydrokaempferol 7-oxoanion
SMILES: O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1
Compound: (-)-ephedrinium
SMILES: C[NH2+][C@@H](C)[C@H](O)c1ccccc1
Compound: (-)-ureidoglycolate
SMILES: NC(=O)N[C@@H](O)C([O-])=O
Compound: ent-kaur-16-en-19-oate
SMILES: [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4
Compound: ent-7alpha-hydroxykaur-16-en-19-oate
SMILES: [H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4
Compound: ATP(3-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Compound: hispaglabridin A
SMILES: CC(C)=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc2OC(C)(C)C=Cc32)c1O
Compound: clavaminic acid zwitterion
SMILES: [H][C@]12CC(=O)N1[C@H](C([O-])=O)\C(O2)=C\C[NH3+]
Compound: dihydroclavaminic acid zwitterion
SMILES: [H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O
Compound: proclavaminic acid zwitterion
SMILES: [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O
Compound: deoxyamidinoproclavaminic acid zwitterion
SMILES: NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O
Compound: N(2)-(2-carboxyethyl)-L-arginine dizwitterion
SMILES: NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O
Compound: glycine zwitterion
SMILES: [NH3+]CC([O-])=O
Compound: protoporphyrin(2-)
SMILES: Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O
Compound: protoporphyrinogen(2-)
SMILES: Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C
Compound: uroporphyrinogen III(8-)
SMILES: [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O
Compound: coproporphyrinogen III(4-)
SMILES: Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C
Compound: hispidol
SMILES: Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1
Compound: presqualene diphosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C
Compound: (1-hydroxycyclohexyl)acetyl-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)CC1(O)CCCCC1
Compound: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]([C@H](C)O)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (R)-3-hydroxybutanoyl-CoA(4-)
SMILES: C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (S)-3-hydroxybutanoyl-CoA(4-)
SMILES: C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3S)-3-carboxy-3-hydroxypropanoyl-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@H](O)C([O-])=O
Compound: 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)CC(C)(O)C([O-])=O
Compound: (3S)-citryl-CoA(6-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@](C(=O)[O-])(O)CC(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: trans-tetradec-11-enoyl-CoA(4-)
SMILES: CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: cis-tetradec-11-enoyl-CoA(4-)
SMILES: CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: cinnamoyl-CoA(4-)
SMILES: [H]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)c1ccccc1
Compound: (E,E)-piperonyl-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=C\C=C\c1ccc2OCOc2c1
Compound: (R)-methylmalonyl-CoA(5-)
SMILES: C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (S)-methylmalonyl-CoA(5-)
SMILES: C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3'-dephospho-CoA(2-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Compound: 2,4-dichlorobenzoyl-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)c1ccc(Cl)cc1Cl
Compound: trans-dodec-2-enoyl-CoA(4-)
SMILES: CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: anthraniloyl-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)c1ccccc1N
Compound: crotonoyl-CoA(4-)
SMILES: C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 2-furoyl-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)c1ccco1
Compound: 2-hydroxyphytanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(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-methylacetoacetyl-CoA(4-)
SMILES: CC(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-methylbutanoyl-CoA(4-)
SMILES: CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 2-methylcrotonoyl-CoA(4-)
SMILES: C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: isobutyryl-CoA(4-)
SMILES: CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-)
SMILES: CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-hydroxy-2-methylpropanoyl-CoA(4-)
SMILES: CC(CO)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: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-)
SMILES: CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-hydroxybenzoyl-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)c1cccc(O)c1
Compound: 3-hydroxypimeloyl-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)CC(O)CCCC([O-])=O
Compound: 3-methylbut-2-enoyl-CoA(4-)
SMILES: CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: isovaleryl-CoA(4-)
SMILES: CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-3-methylglutaconyl-CoA(5-)
SMILES: C\C(CC([O-])=O)=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)N1C=NC2=C1N=CN=C2N
Compound: 3-oxoadipyl-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)CC(=O)CCC([O-])=O
Compound: 3-oxopalmitoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-oxopimeloyl-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)CC(=O)CCCC([O-])=O
Compound: 4,8,12-trimethyltridecanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(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
Compound: 4-aminobutanoyl-CoA(3-)
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)CCC[NH3+]
Compound: trans-4-carboxybut-2-enoyl-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\CC([O-])=O
Compound: 4-chlorobenzoyl-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)c1ccc(Cl)cc1
Compound: 4-coumaroyl-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=Cc1ccc(O)cc1
Compound: 4-hydroxybenzoyl-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)c1ccc(O)cc1
Compound: 5-hydroxypentanoyl-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)CCCCO
Compound: 5-hydroxythiophene-2-carbonyl-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)c1ccc([O-])s1
Compound: 2,3-didehydropimeloyl-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=CCCCC([O-])=O
Compound: pimeloyl-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)CCCCCC([O-])=O
Compound: 6-hydroxycyclohex-1-ene-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=CCCCC1O
Compound: beta-alanyl-CoA(3-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]
Compound: gamma-linolenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 5-hydroxy-2-furoyl-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)c1ccc([O-])o1
Compound: L-3-aminobutanoyl-CoA(3-)
SMILES: C[C@H]([NH3+])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: acryloyl-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=C
Compound: arachidonoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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: benzoyl-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)c1ccccc1
Compound: biotinyl-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)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12
Compound: butyryl-CoA(4-)
SMILES: CCCC(=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: caffeoyl-CoA(4-)
SMILES: [H]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)c1ccc(O)c(O)c1
Compound: choloyl-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])[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: cyclohexa-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=CCCC=C1
Compound: lauroyl-CoA(4-)
SMILES: CCCCCCCCCCCC(=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: formyl-CoA(4-)
SMILES: [H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: cis-geranoyl-CoA(4-)
SMILES: CC(C)=CCC\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: glutaryl-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)CCCC([O-])=O
Compound: palmitoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: icosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=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: itaconyl-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)CC(=C)C([O-])=O
Compound: lactoyl-CoA(4-)
SMILES: CC(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: linoleoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=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: malonyl-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)CC([O-])=O
Compound: myristoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCC(=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: octanoyl-CoA(4-)
SMILES: CCCCCCCC(=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: oleoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=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: oxalyl-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([O-])=O
Compound: pentanoyl-CoA(4-)
SMILES: CCCCC(=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: histrelin
SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Compound: phenylacetyl-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)Cc1ccccc1
Compound: phytanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(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: propionyl-CoA(4-)
SMILES: 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
Compound: sinapoyl-CoA(4-)
SMILES: COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O
Compound: stearoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCC(=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: thiophene-2-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)c1cccs1
Compound: vinylacetyl-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)CC=C
Compound: prostaglandin E1(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O
Compound: prostaglandin A1(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O
Compound: prostaglandin C1(1-)
SMILES: CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O
Compound: Hiyodorilactone A
SMILES: CC(=O)O[C@H]1C\C=C(C)\C[C@@H](OC(=O)C(\CO)=C\CO)[C@@H]2[C@H](OC(=O)C2=C)\C=C1\C
Compound: 15-dehydro-prostaglandin E2(1-)
SMILES: CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O
Compound: 15-dehydro-prostaglandin E1(1-)
SMILES: CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O
Compound: 13,14-dihydro-15-oxo-prostaglandin E2(1-)
SMILES: CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O
Compound: prostaglandin I2(1-)
SMILES: [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O
Compound: prostaglandin F2alpha(1-)
SMILES: [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O
Compound: prostaglandin H2(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O
Compound: prostaglandin D2(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O
Compound: 15-dehydro-prostaglandin I2(1-)
SMILES: [H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O
Compound: 15-dehydro-prostaglandin D2(1-)
SMILES: CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O
Compound: 15(S)-HETE(1-)
SMILES: CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: Hodgkinsine
SMILES: CN1CC[C@]2([C@@H]1Nc1ccccc21)c1cccc2c1N[C@@H]1N(C)CC[C@]21[C@@]12CCN(C)[C@@H]1Nc1ccccc21
Compound: 15-oxo-ETE(1-)
SMILES: CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: (15Z)-12-oxophyto-10,15-dienoate
SMILES: CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O
Compound: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
SMILES: O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O
Compound: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate
SMILES: O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O
Compound: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate
SMILES: O[C@H]1CC[C@@H](CC1=O)C([O-])=O
Compound: N-(carboxylatoaminomethyl)urea
SMILES: NC(=O)NCNC([O-])=O
Compound: D-alanine zwitterion
SMILES: C[C@@H]([NH3+])C([O-])=O
Compound: 2,3-dihydroxybenzoyl 5'-adenylate(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O
Compound: (2-aminoethyl)phosphonic acid zwitterion
SMILES: [NH3+]CCP(O)([O-])=O
Compound: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate
SMILES: CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O
Compound: (2R,3S)-2,3-dimethylmalate(2-)
SMILES: C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O
Compound: (R)-2-ethylmalate(2-)
SMILES: CC[C@@](O)(CC([O-])=O)C([O-])=O
Compound: (R)-3,3-dimethylmalate(2-)
SMILES: CC(C)([C@@H](O)C([O-])=O)C([O-])=O
Compound: 3-ethylmalate(2-)
SMILES: CCC(C(O)C([O-])=O)C([O-])=O
Compound: sinapoyl (S)-malate(2-)
SMILES: COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\C=C\C([O-])=O
Compound: L-leucine zwitterion
SMILES: CC(C)C[C@H]([NH3+])C([O-])=O
Compound: (3R)-beta-leucine zwitterion
SMILES: CC(C)[C@H]([NH3+])CC([O-])=O
Compound: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate
SMILES: C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O
Compound: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate
SMILES: CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O
Compound: N-(ammoniomethyl)urea
SMILES: NC(=O)NC[NH3+]
Compound: gibberellin A12 aldehyde(1-)
SMILES: [H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2
Compound: sarcosine zwitterion
SMILES: C[NH2+]CC([O-])=O
Compound: (3S)-3,6-diammoniohexanoate
SMILES: [NH3+]CCC[C@H]([NH3+])CC([O-])=O
Compound: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
SMILES: CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O
Compound: (3S,5S)-3,5-diammoniohexanoate
SMILES: C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O
Compound: (2R,3Z)-phycocyanobilin(2-)
SMILES: CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C
Compound: (3Z)-phycoerythrobilin(2-)
SMILES: C\C=C1C(C)C(=O)NC\1=C/C1=N/C(=C\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C
Compound: (3Z)-phytochromobilin(2-)
SMILES: C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O
Compound: N-ethylglycine zwitterion
SMILES: CC[NH2+]CC([O-])=O
Compound: 2,3-diketogulonate
SMILES: OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O
Compound: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O
Compound: S-adenosylmethioninaminium
SMILES: C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 12(S)-HPETE(1-)
SMILES: CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O
Compound: thromboxane A2(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O
Compound: 15(S)-HPETE(1-)
SMILES: CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 8(R)-HPETE(1-)
SMILES: CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO
Compound: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate
SMILES: CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O
Compound: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate
SMILES: CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O
Compound: 5(S)-HPETE(1-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO
Compound: dihydrofolate(2-)
SMILES: Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1
Compound: 10-formyldihydrofolate(2-)
SMILES: [H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: (6S)-5,6,7,8-tetrahydrofolate(2-)
SMILES: Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1
Compound: 10-formyltetrahydrofolate(2-)
SMILES: [H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: (6R)-5,10-methenyltetrahydrofolate
SMILES: [H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: 5-formimidoyltetrahydrofolate(2-)
SMILES: [H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12
Compound: (6S)-5-formyltetrahydrofolate(2-)
SMILES: [H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12
Compound: (S)-NADHX(1-)
SMILES: NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: (6S)-6-hydroxyhyoscyaminium
SMILES: C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1
Compound: Homaline
SMILES: CN1CCCN(CCCCN2CCCN(C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1
Compound: 20-hydroxy-leukotriene B4(1-)
SMILES: OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O
Compound: leukotriene B4(1-)
SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O
Compound: leukotriene E4(1-)
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O
Compound: leukotriene A4(1-)
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O
Compound: 5'-xanthylate(2-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Compound: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate
SMILES: CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O
Compound: 13(S)-HPODE(1-)
SMILES: CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O
Compound: (11S)-11-hydroperoxylinoleate
SMILES: CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O
Compound: 7(S),8(S)-DiHODE(1-)
SMILES: CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O
Compound: (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-)
SMILES: COC(=O)C\C(=C/C([O-])=O)C([O-])=O
Compound: Homatropine
SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1
Compound: (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-)
SMILES: COC(=O)C(\CC([O-])=O)=C\C([O-])=O
Compound: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate
SMILES: [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O
Compound: (N(omega)-L-arginino)succinate(1-)
SMILES: [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O
Compound: 3'-demethylstaurosporinium(1+)
SMILES: C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Compound: (R)-S-lactoylglutathionate(1-)
SMILES: C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O
Compound: D-4-hydroxyphenylglycine zwitterion
SMILES: [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1
Compound: L-homoserine zwitterion
SMILES: [NH3+][C@@H](CCO)C([O-])=O
Compound: dTDP-alpha-D-glucose(2-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
Compound: alpha-maltose 6'-phosphate(2-)
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O
Compound: 2,6-dioxo-6-phenylhexanoate
SMILES: [O-]C(=O)C(=O)CCCC(=O)c1ccccc1
Compound: 2,3-dihydrobiochanin A(1-)
SMILES: COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O
Compound: UTP(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: streptomycin 3''-phosphate(1+)
SMILES: C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)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: sedoheptulose 7-phosphate(2-)
SMILES: OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: trimethylenediaminium
SMILES: [NH3+]CCC[NH3+]
Compound: carnosine zwitterion
SMILES: [NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O
Compound: 4-guanidinobutanoic acid zwitterion
SMILES: NC(=[NH2+])NCCCC([O-])=O
Compound: pyruvate oxime
SMILES: CC(=NO)C([O-])=O
Compound: hydrogen phosphonatoacetate(2-)
SMILES: OP([O-])(=O)CC([O-])=O
Compound: N-carbamoylsarcosinate
SMILES: CN(CC([O-])=O)C(N)=O
Compound: staurosporinium
SMILES: C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Compound: isopropylaminium
SMILES: CC(C)[NH3+]
Compound: pseudotropinium
SMILES: C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2
Compound: dTDP-4-dehydro-6-deoxy-L-mannose(2-)
SMILES: C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O
Compound: 2-aminomuconate 6-semialdehyde(1-)
SMILES: [H]C(=O)\C=C/C=C(/N)C([O-])=O
Compound: 3-carboxy-cis,cis-muconate(3-)
SMILES: [O-]C(=O)\C=C/C(=C\C([O-])=O)C([O-])=O
Compound: ADP alpha-D-glucoside(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: 2-oxoadipate(2-)
SMILES: [O-]C(=O)CCCC(=O)C([O-])=O
Compound: (S)-4-amino-5-oxopentanoic acid zwitterion
SMILES: [H]C(=O)[C@@H]([NH3+])CCC([O-])=O
Compound: nicotinate D-ribonucleotide(2-)
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O
Compound: L-dopa zwitterion
SMILES: [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O
Compound: N-benzoyl-D-argininium-4-nitroanilide(1+)
SMILES: NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Compound: 3,5-diiodo-L-tyrosinate(1-)
SMILES: [NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O
Compound: D-erythritol 4-phosphate(2-)
SMILES: OC[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: L-dopachromate
SMILES: [H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O
Compound: dTDP-6-deoxy-beta-L-mannose(2-)
SMILES: C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O
Compound: cephalosporin C(1-)
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
Compound: N-acetyl-D-glucosamine 6-phosphate(2-)
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion
SMILES: C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O
Compound: deoxylimononate D-ring-lactone(2-)
SMILES: [H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1
Compound: 1-palmitoyl-sn-glycerol 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O
Compound: alpha,beta-didehydrotryptophanate(1-)
SMILES: N\C(=C/c1c[nH]c2ccccc12)C([O-])=O
Compound: D-octopine dizwitterion
SMILES: C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O
Compound: beta-L-arabinose 1-phosphate(2-)
SMILES: O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O
Compound: 12-dehydrotetracycline zwitterion
SMILES: [H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C
Compound: O-phosphonato-L-serine(2-)
SMILES: [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O
Compound: N(6)-(dimethylallyl)adenosine 5'-phosphate(2-)
SMILES: CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: GDP-alpha-D-mannose(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: 5-hydroxy-6-methylpyridine-3-carboxylate
SMILES: Cc1ncc(cc1O)C([O-])=O
Compound: 17alpha-estradiol 3-glucosiduronate
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2([C@H](O)C1)C)[H])[H])[H]
Compound: 1,5-dihydrocoenzyme F420(4-)
SMILES: [H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O
Compound: L-serine O-sulfate(1-)
SMILES: [NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O
Compound: 8-amino-7-oxononanoic acid zwitterion
SMILES: CC([NH3+])C(=O)CCCCCC([O-])=O
Compound: geranylgeranyl diphosphate(3-)
SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O
Compound: 4-phosphonato-L-aspartic acid(2-)
SMILES: [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O
Compound: (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-)
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O
Compound: orotidine 5'-phosphate(3-)
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O
Compound: 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-)
SMILES: O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O
Compound: homoferreirin
SMILES: COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(OC)c1
Compound: NAD(1-)
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](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 2-(alpha-D-mannosyl)-D-glycerate
SMILES: OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: 3-(uracil-1-yl)-L-alanine zwitterion
SMILES: [NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O