MonarchInit/C3PO huggingface dataset:
Compound: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoyl-CoA(4-)
SMILES: C1(=C(C(=C2C(=C1C)COC2=O)O)C/C=C(/CC\C=C(\CCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]3O[C@@H](N4C5=C(C(=NC=N5)N)N=C4)[C@@H]([C@@H]3OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)/C)\C)OC
Compound: mycophenolyl-CoA(4-)
SMILES: C1(=C(C(=C2C(=C1C)COC2=O)O)C/C=C(\C)/CCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]3O[C@@H](N4C5=C(C(=NC=N5)N)N=C4)[C@@H]([C@@H]3OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)OC
Compound: 2-palmitoyl-sn-glycero-3-phospho-(1D-myo-inositol)(1-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)[O-])O
Compound: monomethyl fumarate
SMILES: COC(=O)\C=C\C(O)=O
Compound: Rac1 Inhibitor W56
SMILES: CSCCC(N)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NCC(O)=O
Compound: wortmanamide A(1-)
SMILES: C(CCCCNC(/C=C/CCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O
Compound: wortmanamide B(1-)
SMILES: C(CCCCNC(/C=C/CCCCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O
Compound: stellatate
SMILES: [H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C([O-])=O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: N-[(S)-lactoyl]-L-phenylalaninate
SMILES: C[C@H](O)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O
Compound: beta-citryl-L-glutamyl-L-glutamate
SMILES: N([C@H](C(N[C@H](C(=O)[O-])CCC(=O)[O-])=O)CCC(=O)[O-])C(=O)C(CC(=O)[O-])(CC([O-])=O)O
Compound: 1,2,3,5-tetrahydroxybenzene
SMILES: Oc1cc(O)c(O)c(O)c1
Compound: 5-hydroxyanthranilate
SMILES: C=1(C=CC(=CC1C(=O)[O-])O)N
Compound: avenanthramide A(1-)
SMILES: C=1(C(=CC(O)=CC1)C([O-])=O)NC(/C=C/C2=CC=C(O)C=C2)=O
Compound: avenanthramide B(1-)
SMILES: COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C([O-])=O)=C1
Compound: SAICAr(2-)
SMILES: [C@@H]1([C@H](O)[C@H](O)[C@H](O1)CO)N2C=NC(=C2N)C(N[C@H](C(=O)[O-])CC(=O)[O-])=O
Compound: alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: alpha-D-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: beta-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[C@H]3[C@H]([C@H]([C@H](O)[C@H](O3)CO)O)O)O)O)O)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 4-methylene-L-glutamine
SMILES: N[C@@H](CC(=C)C(N)=O)C(O)=O
Compound: domoate(2-)
SMILES: C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O
Compound: alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: alpha-L-Rha-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Gal-ditrans,octacis-undecaprenyl diphosphate(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: hexopyranose
SMILES: O1C(C(O)C(O)C(O)C1O)CO
Compound: beta-sophorose
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: (2S)-2-(cyanoamino)propanoic acid
SMILES: OC(=O)[C@@H](NC#N)C
Compound: beta-D-MurNAc-(1->4)-D-GlcNAc(1-)
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(C)=O)O)NC(C)=O)O[C@@H](C(=O)[O-])C
Compound: 6-phospho-beta-D-MurNAc-(1->4)-D-GlcNAc(3-)
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)COP([O-])(=O)[O-])O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(C)=O)O)NC(C)=O)O[C@@H](C(=O)[O-])C
Compound: coproporphyrin I(4-)
SMILES: C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5C)CCC(=O)[O-])C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]
Compound: uroporphyrin III(8-)
SMILES: C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])CC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]
Compound: uroporphyrin I(8-)
SMILES: C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CC(=O)[O-])CCC([O-])=O)C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]
Compound: glutaric anhydride
SMILES: O=C1CCCC(=O)O1
Compound: alpha-L-Fucp-(1->4)-[beta-D-Galp3S-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->4)-[beta-D-Galp3S-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O
Compound: 11-oxomiltiradiene(1-)
SMILES: [H][C@@]12CCC3=C(C(=O)C=C([CH-]3)C(C)C)[C@@]1(C)CCCC2(C)C
Compound: (+)-pisiferate
SMILES: [H][C@@]12CCC3=C(C=C(O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)C([O-])=O
Compound: miltiradien-20-al
SMILES: [H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@]1(CCCC2(C)C)C=O
Compound: avenanthramide B
SMILES: COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1
Compound: N-methyl-L-dopa zwitterion
SMILES: C[NH2+][C@@H](CC1=CC=C(O)C(O)=C1)C([O-])=O
Compound: N-methyl-D-dopa zwitterion
SMILES: C[NH2+][C@H](CC1=CC=C(O)C(O)=C1)C([O-])=O
Compound: (3S)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILES: C([C@@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O
Compound: (3R)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILES: C([C@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O
Compound: 11-oxomiltiradiene
SMILES: [H][C@@]12CCC3=C(C(=O)C=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C
Compound: jasmolactone
SMILES: [H]C(C)=C([H])CCC1CCCC(=O)O1
Compound: guanosine
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: (E)-6-(3-hexenyl)tetrahydro-2H-pyran-2-one
SMILES: CC\C=C\CCC1CCCC(=O)O1
Compound: 6-(3-hexenyl)tetrahydro-2H-pyran-2-one
SMILES: [H]C(CC)=C([H])CCC1CCCC(=O)O1
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 5-Dihydrocortisol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@](O)(CC3)C(=O)CO)C)[H])(CC[C@@]4([C@@]2(CCC(=O)C4)C)[H])[H])[H]
Compound: 2,3-dimethylsuccinic acid
SMILES: CC(C(C)C(O)=O)C(O)=O
Compound: 6-methylprevitamin D
SMILES: O[C@@H]1CC(\C(=C\C=2[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])\C)=C(CC1)C
Compound: 2-Amino-2-norbornanecarboxylic acid
SMILES: OC(=O)C1(N)C2CC(C1)CC2
Compound: 5-Hydroxyindole-2-carboxylic acid
SMILES: OC1=CC2=C(NC(=C2)C(O)=O)C=C1
Compound: inulobiose
SMILES: OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: Halostachine
SMILES: O[C@@H](CNC)C1=CC=CC=C1
Compound: preasperterpenoid A
SMILES: [C@]12([C@]([C@@]3([C@@]4([C@]([C@]5(C(C[C@]3(CC1)C)=C(CC5)C)[H])(C4)C)[H])[H])([C@H](CC2)C(C)C)[H])C
Compound: asperterpenoid A(1-)
SMILES: [C@]12([C@]([C@@]3([C@@]4([C@]([C@]5(C(C[C@]3(CC1)CO)=C(CC5)C(=O)[O-])[H])(C4)C)[H])[H])([C@H](CC2)C(C)C)[H])C
Compound: asperterpenoid B(2-)
SMILES: [C@]12([C@]([C@@]3([C@@]4([C@]([C@]5(C(C[C@]3(CC1)C(=O)[O-])=C(CC5)C(=O)[O-])[H])(C4)C)[H])[H])([C@H](CC2)C(C)C)[H])C
Compound: asperterpenoid C(1-)
SMILES: [C@]12([C@]([C@@]3([C@@]4([C@]([C@]5(C(C[C@]3(CC1)CO)=C(CC5)C(=O)[O-])[H])(C4)C)[H])[H])([C@H](C[C@H]2O)C(C)C)[H])C
Compound: (3R)-2,3-dimethylpentane
SMILES: CC[C@@H](C)C(C)C
Compound: (3S)-2,3-dimethylpentane
SMILES: CC[C@H](C)C(C)C
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](OC[C@H]4O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: quiannulatene
SMILES: [H][C@@]12CC[C@@]3(C)C(C)=C4C[C@]5(C)CC[C@@H](C(C)C)[C@@]5([H])C[C@]4([H])[C@@]13CC[C@H]2C
Compound: quiannulatate
SMILES: C1[C@]2(C(C[C@]3([C@]1([C@@H](CC3)C(C)C)[H])C([O-])=O)=C([C@]4([C@]25[C@@](CC4)([C@@H](CC5)C)[H])C)C)[H]
Compound: erythro-5-phosphonooxy-L-lysine
SMILES: NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O
Compound: (E)-3-penten-1-yne
SMILES: C\C=C\C#C
Compound: (Z)-3-penten-1-yne
SMILES: C\C=C/C#C
Compound: coumaroyl 3-beta-D-galactosyl-sn-glycerol
SMILES: C(/C=C/C1=CC=C(C=C1)O)(=O)C(O)[C@@H](O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O2)CO
Compound: Man-Ins-1-P-Cer(d18:0/24:0)(1-)
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP([O-])(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)O
Compound: 3-octene
SMILES: [H]C(CC)=C([H])CCCC
Compound: 2-octene
SMILES: [H]C(C)=C([H])CCCCC
Compound: pantetheine
SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
Compound: 3-O-Coumaroylquinic acid
SMILES: O([C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O)C(=O)/C=C/C2=CC=C(O)C=C2
Compound: aromadendrin 7-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H]([C@@H](O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO
Compound: isovitexin 2''-O-beta-D-glucosyl 7-O-galactoside
SMILES: O([C@H]1[C@@](O[C@@H]([C@@H](O)[C@@H]1O)CO)(C2=C(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: isovitexin 7-O-galactoside
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H]
Compound: kaempferol 3-arabinofuranoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO
Compound: Luteolin-3',7-di-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C(O)C=C4)=CC(=O)C3=C(O)C2)CO
Compound: luteolin rhamnoside glucuronide
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C
Compound: Protocatechuic acid 3-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=CC(=C2)C(O)=O)CO
Compound: Syringic acid glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2OC)C(O)=O)CO
Compound: taxifolin arabinoside
SMILES: O([C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]2[C@H](OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4
Compound: 4-carboxymethyl-3-methylbut-2-en-1,4-olide
SMILES: CC1=CC(=O)OC1CC(O)=O
Compound: Vanillic acid glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C(O)=O)CO
Compound: 8-hydroxylaurate
SMILES: CCCCC(O)CCCCCCC([O-])=O
Compound: 10-hydroxylaurate
SMILES: CCC(O)CCCCCCCCC([O-])=O
Compound: 9-hydroxylaurate
SMILES: CCCC(O)CCCCCCCC([O-])=O
Compound: 9-hydroxymyristate
SMILES: CCCCCC(O)CCCCCCCC([O-])=O
Compound: 10-hydroxymyristate
SMILES: CCCCC(O)CCCCCCCCC([O-])=O
Compound: 12-hydroxymyristate
SMILES: CCC(O)CCCCCCCCCCC([O-])=O
Compound: 11-hydroxymyristate
SMILES: CCCC(O)CCCCCCCCCC([O-])=O
Compound: ophiobolin C
SMILES: [H]C(=O)C1=C/C[C@@]2([H])[C@]([H])(CC[C@]2(C)C[C@@]2([H])[C@]\1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CCC=C(C)C
Compound: soppiline B
SMILES: C\C=C(/C)CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1
Compound: chenodeoxycholic acid
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(O)=O
Compound: soppiline C(1-)
SMILES: C\C=C(\CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1)C([O-])=O
Compound: cyclo-acetoacetyl-L-tryptophan(1-)
SMILES: C=12C=CC=CC1NC=C2C[C@]3(C(=O)/C(=C(\C)/[O-])/C(N3)=O)[H]
Compound: 3-dodecene
SMILES: [H]C(CC)=C([H])CCCCCCCC
Compound: cannabichromenate
SMILES: CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C([O-])=O
Compound: 2-dodecene
SMILES: [H]C(C)=C([H])CCCCCCCCC
Compound: (Z)-2-dodecene
SMILES: CCCCCCCCC\C=C/C
Compound: cannabichromenic acid
SMILES: CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(O)=O
Compound: soppiline A(1-)
SMILES: C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: neosaxitoxin
SMILES: [H][C@@]12NC(N)=N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O
Compound: soppiline A
SMILES: C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC(O)=O
Compound: soppiline C
SMILES: C\C=C(\CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1)C(O)=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: maremycin G
SMILES: CSCC1=NC2=C(NC1=O)[C@@H](C)C1(C(=O)N(C)C3=C1C=CC=C3)C1=C2C(=O)CC1
Compound: 8-hydroxylauric acid
SMILES: CCCCC(O)CCCCCCC(O)=O
Compound: 9-hydroxylauric acid
SMILES: CCCC(O)CCCCCCCC(O)=O
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[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: 10-hydroxylauric acid
SMILES: CCC(O)CCCCCCCCC(O)=O
Compound: 9-hydroxymyristic acid
SMILES: CCCCCC(O)CCCCCCCC(O)=O
Compound: semaglutide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
Compound: kinanthraquinone
SMILES: COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C=CC(\C=C(\C)CC(N)=O)=C1O)C2=O
Compound: kinanthraquinone B
SMILES: COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C=CC(\C=C(\C)CC(O)=O)=C1O)C2=O
Compound: avenanthramide C(1-)
SMILES: C=1(C(=CC(O)=CC1)C([O-])=O)NC(/C=C/C2=CC(=C(O)C=C2)O)=O
Compound: ubiquinol-2
SMILES: O(C1=C(O)C(C\C=C(\CCC=C(C)C)/C)=C(C(O)=C1OC)C)C
Compound: 2-Phenylethanol glucuronide
SMILES: O1[C@@H](OCCC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 3-dehydrocarnitinium
SMILES: C[N+](C)(C)CC(=O)CC(O)=O
Compound: Urobiose
SMILES: O1[C@H]([C@@](O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)CO)(O)[C@@H](O)[C@H](O)[C@H]1O[C@]3(O)[C@@H](O)[C@H](O)[C@H](O[C@H]3CO)O)CO
Compound: phosphatidylcholine 15:0/18:1(11Z)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\CCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: alpha-L-Rha2OAc-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Gal-ditrans,octacis-undecaprenyl diphosphate(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)OC(=O)C)O)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: phosphatidylcholine 14:1(9Z)/24:1(15Z)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: phosphatidylcholine 15:0/20:5(5Z,8Z,11Z,14Z,17Z)
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: phosphatidylcholine 18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)
SMILES: [C@](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: phosphatidylethanolamine 14:0/20:2(11Z,14Z)
SMILES: [C@](COC(=O)CCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: phosphatidylethanolamine 14:1(9Z)/15:0
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: phenanthrene-3,4-diol
SMILES: Oc1ccc2ccc3ccccc3c2c1O
Compound: delgocitinib
SMILES: C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1
Compound: alpha-D-Abe-(1->3)-alpha-L-Rha2OAc-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Gal-ditrans,octacis-undecaprenyl diphosphate(2-)
SMILES: O(P(OP(O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@@H]5[C@@H](C[C@H]([C@H](O5)C)O)O)OC(=O)C)O)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: cis-1,4-dimethylcyclohexane
SMILES: C[C@H]1CC[C@@H](C)CC1
Compound: trans-1,4-dimethylcyclohexane
SMILES: C[C@H]1CC[C@H](C)CC1
Compound: naphthalene-1,8-diol
SMILES: OC1=CC=CC2=CC=CC(O)=C12
Compound: Oxiglutathione
SMILES: S(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 1,3,4,5,6,7-hexahydroxyheptan-2-one
SMILES: OC(C(O)C(O)C(=O)CO)C(O)CO
Compound: Uridine 5'-diphosphoglucose
SMILES: P(OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)CO)(OP(OC[C@@H]2O[C@H](N3C(=O)NC(=O)C=C3)[C@@H](O)[C@H]2O)(O)=O)(O)=O
Compound: ADP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 3-methylvalerate
SMILES: CCC(C)CC([O-])=O
Compound: 2-methylvalerate
SMILES: CCCC(C)C([O-])=O
Compound: 3-methylpentanoyl-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(CC(CC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-methylpentanoyl-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(C(CCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 11-hydroxymyristic acid
SMILES: CCCC(O)CCCCCCCCCC(O)=O
Compound: 10-hydroxymyristic acid
SMILES: CCCCC(O)CCCCCCCCC(O)=O
Compound: 12-hydroxymyristic acid
SMILES: CCC(O)CCCCCCCCCCC(O)=O
Compound: 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide
SMILES: NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O
Compound: cis-bisulepin
SMILES: CN(C)CC\C=C1/C2=C(SC=C2)SCC2=C1C=CC=C2
Compound: dithiadene
SMILES: [H]C(CCN(C)C)=C1C2=C(SC=C2)SCC2=C1C=CC=C2
Compound: 2-hydroxyethyl octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCO
Compound: (glutathione)4[2Fe(III)-2S] cluster
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS[Fe-]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S[Fe-](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S1)C(=O)NCC([O-])=O)C([O-])=O
Compound: JTE-607 dihydrochloride
SMILES: Cl.Cl.CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O
Compound: 2-oxobutanoate
SMILES: CCC(=O)C([O-])=O
Compound: JTE-607 free base
SMILES: CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O
Compound: JTE-607 zwitterion
SMILES: CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CC[NH+](C)CC2)C(Cl)=C1[O-]
Compound: JTE-607(2+)
SMILES: CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCC[NH+]2CC[NH+](C)CC2)C(Cl)=C1O
Compound: 1,2-(13-methyl-tetradecanoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCC(C)C)(OC(=O)CCCCCCCCCCCC(C)C)[H])(CO)O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: AZT-1152
SMILES: CCN(CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2)CCOP(O)(O)=O
Compound: 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
SMILES: CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
Compound: (S,S)-labetalol
SMILES: C[C@@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1
Compound: 2'-deoxy-5-methyl-5'-cytidylic acid
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N
Compound: (R,S)-labetolol
SMILES: C[C@@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1
Compound: (S,R)-labetolol
SMILES: C[C@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1
Compound: 1,3,5,2,4,6-triazatriphosphinine
SMILES: N1=PN=PN=P1
Compound: 2-methylvaleric acid
SMILES: CCCC(C)C(O)=O
Compound: (8aS)-octahydroindolizin-1-one(1+)
SMILES: C1[NH+]2[C@](CCC1)([H])C(CC2)=O
Compound: N-methyl-L-dopa
SMILES: CN[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O
Compound: N-methyl-D-dopa
SMILES: CN[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O
Compound: N-methyldopa
SMILES: CNC(CC1=CC=C(O)C(O)=C1)C(O)=O
Compound: 1-deoxynojirimycin-1-sulfonic acid
SMILES: OC[C@H]1N[C@H]([C@H](O)[C@@H](O)[C@@H]1O)S(O)(=O)=O
Compound: tryptamine
SMILES: NCCc1c[nH]c2ccccc12
Compound: ASP-3026
SMILES: COC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=NC=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1
Compound: AZD1080
SMILES: OC1=C(C2=C(N1)C=CC(=C2)C#N)C1=NC=C(CN2CCOCC2)C=C1
Compound: AZD2858
SMILES: CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CC=CN=C1
Compound: AZD3463
SMILES: COC1=C(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)C=CC(=C1)N1CCC(N)CC1
Compound: BAYu9773
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC1=CC=C(C=C1)C(O)=O)[C@@H](O)CCCC(O)=O
Compound: BMS-214662
SMILES: O=S(=O)(N1CC2=C(C=CC(=C2)C#N)N(CC2=CN=CN2)C[C@H]1CC1=CC=CC=C1)C1=CC=CS1
Compound: brivanib alaninate
SMILES: C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N
Compound: CHIR-98014
SMILES: NC1=C(C=CC(NCCNC2=NC=C(N3C=CN=C3)C(=N2)C2=C(Cl)C=C(Cl)C=C2)=N1)[N+]([O-])=O
Compound: CP-724714
SMILES: COCC(=O)NC\C=C\C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1
Compound: GDC-0623
SMILES: OCCONC(=O)C1=C(NC2=C(F)C=C(I)C=C2)N2C=NC=C2C=C1
Compound: 4-carboxymethyl-4-methylbut-2-en-1,4-olide
SMILES: CC1(CC(O)=O)OC(=O)C=C1
Compound: LB42908
SMILES: CN1CCN(CC1)C(=O)C1=CN(CC2=CN=CN2CC2=CC3OCOC3C=C2)C=C1C1=CC=CC2=CC=CC=C12
Compound: LY-2090314
SMILES: FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12
Compound: LY3009120
SMILES: CNC1=NC2=NC(C)=C(C=C2C=N1)C1=CC(NC(=O)NCCC(C)(C)C)=C(F)C=C1C
Compound: MI-1148
SMILES: CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC1=CC=C(CNC(N)=N)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC1=CC=C(C=C1)C(N)=N
Compound: MK-8353
SMILES: CS[C@]1(CCN(CC(=O)N2CCC(=CC2)C2=CC=C(C=C2)C2=NN(C)C=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CN=C(OC(C)C)C=C2)C=C1
Compound: MP-A08
SMILES: [H]C(=NC1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1
Compound: N-ethyl-1-deoxynojirimycin
SMILES: CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: garomefrine
SMILES: CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1
Compound: (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol
SMILES: CCCCCCCCC1=CC=C(CC[C@@](N)(CO)COC)C=C1
Compound: (E)-2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
SMILES: OC(=O)C1=C(\C=N\NC2=NC(=CS2)C2=CC=CC=C2Cl)C=CC=C1
Compound: 3,4-dichloroaniline
SMILES: Nc1ccc(Cl)c(Cl)c1
Compound: SCH772984
SMILES: [H][C@]1(CCN(CC(=O)N2CCN(CC2)C2=CC=C(C=C2)C2=NC=CC=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CC=NC=C2)C=C1
Compound: SLM6071469
SMILES: [H][C@]1(CCCN1C(N)=N)C1=NC(=NO1)C1=CC(=C(OCC2=CC=C(C=C2)C(F)(F)F)C=C1)C(F)(F)F
Compound: TAK-580
SMILES: C[C@@H](NC(=O)C1=C(Cl)C(N)=NC=N1)C1=NC=C(S1)C(=O)NC1=NC=C(Cl)C(=C1)C(F)(F)F
Compound: TAK-632
SMILES: FC1=C(NC(=O)CC2=CC(=CC=C2)C(F)(F)F)C=C(OC2=C(C#N)C3=C(C=C2)N=C(NC(=O)C2CC2)S3)C=C1
Compound: tesevatinib
SMILES: [H][C@@]1(COC2=C(OC)C=C3C(NC4=C(F)C(Cl)=C(Cl)C=C4)=NC=NC3=C2)C[C@]2([H])CN(C)C[C@]2([H])C1
Compound: (1R,8aS)-octahydroindolizin-1-ol(1+)
SMILES: C1[NH+]2[C@](CCC1)([H])[C@@H](CC2)O
Compound: (1S,8aS)-octahydroindolizin-1-ol(1+)
SMILES: C1[NH+]2[C@](CCC1)([H])[C@H](CC2)O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: garomefrine(1+)
SMILES: CS(=O)(=O)NC1=CC([C@@H](O)C[NH3+])=C(F)C=C1
Compound: mycothiol
SMILES: CC(=O)N[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: garomefrine hydrochloride
SMILES: Cl.CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (3R)-[(10S)-11-epoxyfarnesyl]-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILES: C1([C@@](C(=C(C(=C1C)[O-])C(=O)[O-])C)(C/C=C(/CC/C=C(/CC[C@H]2C(O2)(C)C)\C)\C)C)=O
Compound: asnovolin J
SMILES: [H][C@@]1([C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@]1([H])C(C)(C)C(=O)CC[C@]31C)C(=O)OC
Compound: asnovolin I(1-)
SMILES: [H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C([O-])=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C
Compound: asnovolin K
SMILES: [H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(=O)OC)=C4C)[C@@]1(C)CCC(=O)OC2(C)C
Compound: brivanib
SMILES: C[C@@H](O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C
Compound: fumigatonoid A
SMILES: [C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@](C([C@@]5(C)O)=O)(C(=O)OC)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C
Compound: fumigatonoid B
SMILES: [C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@]6([C@@H]([C@]5(OC6=O)C)O)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C
Compound: fumigatonoid C
SMILES: C1(OC([C@]2([C@]3(CC1)[C@]4([C@H](CC2)C)O[C@@]5([C@@](C4)(C)[C@H]([C@@]6([C@@H]([C@](O5)(OC6=O)C)O)[H])C)OC3)[H])(C)C)=O
Compound: 2-oxoglutaramate
SMILES: NC(=O)CCC(=O)C([O-])=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: chermesin D methyl ester
SMILES: [C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)OC)C)C)C)([H])C(C(CC2)=O)(C)C)C
Compound: alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
Compound: GSK343
SMILES: CCCC1=C(CNC(=O)C2=CC(=CC3=C2C=NN3C(C)C)C2=CC=NC(=C2)N2CCN(C)CC2)C(=O)NC(C)=C1
Compound: Punicalagin
SMILES: O=C1O[C@H]2[C@@H]3OC(=O)C4=C(C(O)=C(O)C(=C4)O)C=5C(O)=C(O)C(=CC5C(O[C@H]3C(O)O[C@@H]2COC(=O)C6=C(C(O)=C(O)C(=C6)O)C7=C8C=9C%10=C(C(C%11=C1C=C(O)C(=C%11O)O)=C(O)C(O)=C%10OC8=O)C(=O)OC9C(O)=C7O)=O)O
Compound: Punicalin
SMILES: O=C1O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(=C3)O)C4=C5C=6C7=C(C(C8=C1C=C(O)C(=C8O)O)=C(O)C(O)=C7OC5=O)C(=O)OC6C(O)=C4O
Compound: Granatin B
SMILES: O=C1O[C@@H]2[C@H]3OC(=O)C4=CC(=O)C(O)(O)C5(C4C6=C(C(O[C@@H]2[C@@H](COC(C=7C(C8=C1C=C(O)C(=C8O)O)=C(O)C(O)=C(O)C7)=O)O[C@H]3OC(=O)C9=CC(O)=C(O)C(=C9)O)=O)C=C(O)C(=C6O5)O)O
Compound: Lagerstannin B
SMILES: O=C1OC2C(OC(=O)C3=C(C(O)=C(O)C(=C3)O)C4=C(C(OC2)=O)C=C(O)C(=C4O)O)C5OC(=O)C=6C(C7=CC1=C(O)C(O)=C7O)=C(O)C(O)=C(O)C6C=8C(O)=C(O)C(=CC8C(OC5C(=O)O)=O)O
Compound: Ellagic acid di-hexoside
SMILES: O=C1OC2=C(O)C(O)=CC3=C2C4=C1C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)C(=C4OC3=O)O
Compound: N(5)-(L-1-carboxyethyl)-L-ornithine
SMILES: C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O
Compound: Ellagic acid pentoside
SMILES: O=C1OC2=C(O)C(O)=CC3=C2C4=C1C=C(O[C@@H]5OC[C@@H](O)[C@@H]([C@H]5O)O)C(=C4OC3=O)O
Compound: Ellagic acid deoxyhexoside
SMILES: O=C1OC2=C(O)C(O)=CC3=C2C4=C1C=C(O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C)C(=C4OC3=O)O
Compound: Ellagic acid hexoside
SMILES: O=C1OC2=C(O)C(O)=CC3=C2C4=C1C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)C(=C4OC3=O)O
Compound: Pedunculagin II (Digalloyl-HHDP-hex)
SMILES: O=C1OC2C(OC(=O)C3=CC(O)=C(O)C(=C3)O)C(O)C(OC(=O)C4=CC(O)=C(O)C(=C4)O)OC2COC(C=5C(C6=C1C=C(O)C(=C6O)O)=C(O)C(O)=C(O)C5)=O
Compound: beta-D-Galp-(1->3)-[alpha-L-FucpNAc-(1->4)]-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: acalabrutinib
SMILES: [H][C@]1(CCCN1C(=O)C#CC)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1
Compound: 2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol
SMILES: CCCCCCCCC1=CC=C(CCC(N)(CO)COC)C=C1
Compound: myceliothermophin E
SMILES: [C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C\C(\NC3=O)=C\C(C)C)/C(=C/C)/C)C)C)[H]
Compound: adenosine 5'-phosphoramidate
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(N)O)[C@@H](O)[C@H]3O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc6S
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: melleolide F
SMILES: [H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(O)C=C3O)[C@@]1(O)C(CO)=C2
Compound: 6'-chloromelleolide F(1-)
SMILES: C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)[O-])Cl)C)=O)O)CO
Compound: 6'-bromomelleolide F
SMILES: C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)O)Br)C)=O)O)CO
Compound: L-ascorbic acid 2-sulfate
SMILES: S(OC1=C(O)[C@](OC1=O)([C@@H](O)CO)[H])(O)(=O)=O
Compound: 3-hydroxy-3-(methoxycarbonyl)pentanedioic acid
SMILES: OC(CC(O)=O)(CC(O)=O)C(OC)=O
Compound: 3-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-amine
SMILES: ClC1=CC=C(C2=NN(C(N)=C2)C3=CC=C(F)C=C3)C=C1
Compound: DL-alpha-Methoxyphenylacetic acid
SMILES: O(C(C1=CC=CC=C1)C(O)=O)C
Compound: (-)-corey lactone
SMILES: O1[C@@]2([C@@]([C@H]([C@H](O)C2)CO)(CC1=O)[H])[H]
Compound: xylitol 5-phosphate
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O
Compound: 3-[(4-methylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one
SMILES: S(C1=NC(=CC=N1)C)C=CC(=O)C2=CC=CC=C2
Compound: 14(Z)-eicosenoic acid
SMILES: OC(=O)CCCCCCCCCCCC/C=C\CCCCC
Compound: (-)-camphanic acid
SMILES: O1[C@@]2(C([C@@](CC2)(C1=O)C)(C)C)C(O)=O
Compound: Ofloxacin impurity a
SMILES: FC1=C2OC[C@H](C)N3C2=C(C(=O)C(=C3)C(=O)O)C=C1F
Compound: N'2-[3-(trifluoromethyl)benzoyl]-3-aminopyrazine-2-carbohydrazide
SMILES: FC(F)(F)C=1C=C(C=CC1)C(=O)NNC(=O)C2=NC=CN=C2N
Compound: Docosahexaenoic acid methyl ester
SMILES: O=C(OC)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Mussaenosidic acid
SMILES: O([C@@H]1OC=C([C@@]2([C@]1([C@@](O)(CC2)C)[H])[H])C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: Docosapentaenoic acid methyl ester
SMILES: O=C(OC)C=CC=CC=CC=CC=CCCCCCCCCCCC
Compound: 4-aminotetrahydro-2H-thiopyran-4-carboxylic acid
SMILES: S1CCC(N)(CC1)C(O)=O
Compound: Methanandamide
SMILES: O=C(N[C@@H](CO)C)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide
SMILES: OC(=O)\C=C1OC(=O)C(Cl)=C/1
Compound: Asperulosidic acid
SMILES: O([C@@H]1OC=C([C@@]2([C@]1(C(=C[C@@H]2O)COC(=O)C)[H])[H])C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: Cis-12-octadecenoic acid methyl ester
SMILES: O=C(OC)CCCCCCCCCC/C=C\CCCCC
Compound: 3-chloro-N'-(pyridin-3-ylcarbonyl)benzohydrazide
SMILES: ClC=1C=C(C(=O)NNC(=O)C=2C=CC=NC2)C=CC1
Compound: N-(3-cyano-2-thienyl)acetamide
SMILES: S1C(NC(=O)C)=C(C=C1)C#N
Compound: 2-{2-[5-(ethoxycarbonyl)-2-morpholinoanilino]-2-oxoethoxy}acetic acid
SMILES: O=C(OCC)C1=CC(NC(=O)COCC(=O)O)=C(N2CCOCC2)C=C1
Compound: (E)-2-phenylethenesulfonamide
SMILES: S(=O)(=O)(N)\C=C\C1=CC=CC=C1
Compound: 6-methyl-2-pyridinemethanol
SMILES: OCC1=NC(=CC=C1)C
Compound: Cyclopentylacetic acid
SMILES: OC(=O)CC1CCCC1
Compound: 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde oxime
SMILES: O/N=C\C1=C(O)C(=NC=C1CO)C
Compound: 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid
SMILES: OC(CCC1=CC=C(O)C=C1)C(O)=O
Compound: (2-cis,6-trans)-farnesol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CO
Compound: Perillartine
SMILES: O/N=C/C1=CC[C@@H](C(=C)C)CC1
Compound: Methyl 2-[(methylsulfonyl)amino]benzoate
SMILES: S(=O)(=O)(NC=1C(=CC=CC1)C(OC)=O)C
Compound: Tert-butyl n-[1-(aminocarbonyl)-3-methylbutyl]carbamate
SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N)CC(C)C
Compound: N'-(2-furylmethylene)-2-(10H-phenothiazin-10-yl)acetohydrazide
SMILES: S1C=2C(N(C=3C1=CC=CC3)CC(=O)N/N=C/C=4OC=CC4)=CC=CC2
Compound: Trimethoprim impurity c
SMILES: O(C1=C(OC)C=C([C@H](O)C2=C(N=C(N)N=C2)N)C=C1OC)C
Compound: N-acetyl-D-alloisoleucine
SMILES: OC(=O)[C@H](NC(=O)C)[C@H](CC)C
Compound: 2-{2-oxo-2-[4-(1H-pyrroL-1-yl)piperidino]ethoxy}acetic acid
SMILES: O=C(O)COCC(=O)N1CCC(N2C=CC=C2)CC1
Compound: 2-(1-adamantylcarbonyl)hydrazine-1-carbothioamide
SMILES: S=C(NNC(=O)C12CC3CC(C1)CC(C2)C3)N
Compound: 1-(2-furylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILES: O=C1N(CC(C1)C(O)=O)CC=2OC=CC2
Compound: Ofloxacin methyl ester
SMILES: FC1=C(N2CCN(C)CC2)C=3OC[C@H](C)N4C3C(=C1)C(=O)C(C(=O)OC)=C4
Compound: 3-aci-nitropropanoic acid
SMILES: O[N+]([O-])=CCC(=O)O
Compound: Methyl 2-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}benzoate
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C(=CC=CC2)C(OC)=O)CO)[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C
Compound: 2-aminobenzothiazole
SMILES: S1C(=NC2=C1C=CC=C2)N
Compound: 4-Acetyl-3-hydroxy-5-methylphenyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C(C(=C(O)C2)C(=O)C)C)CO
Compound: Allyl 2-(1H-benzimidazoL-2-yl)-2-cyano-n-phenylethanimidothioate
SMILES: S(/C(=N\C1=CC=CC=C1)/[C@H](C#N)C2=NC=3C=CC=CC3N2)CC=C
Compound: 3-hydroxydetomidine
SMILES: OCC=1C(=C(CC=2NC=NC2)C=CC1)C
Compound: Methyl 3-(isonicotinoylamino)-4-methylbenzoate
SMILES: O=C(OC)C1=CC(NC(=O)C2=CC=NC=C2)=C(C)C=C1
Compound: 3-tert-butyladipic acid
SMILES: OC(=O)CC(C(C)(C)C)CCC(O)=O
Compound: Ethyl 4-(2-methoxyphenyl)piperazine-1-carboxylate
SMILES: O=C(OCC)N1CCN(C2=C(OC)C=CC=C2)CC1
Compound: 5-amino-3-(4-methoxyphenyl)-5-oxopentanoic acid
SMILES: O(C1=CC=C(C(CC(=O)N)CC(O)=O)C=C1)C
Compound: 4-oxo-4-[(3-oxo-2-decanyl)amino]butanoic acid
SMILES: O=C(O)CCC(=O)N[C@H](C(=O)CCCCCCC)C
Compound: tabersonine
SMILES: [H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
Compound: N'-cyano-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidamide
SMILES: FC(F)(F)C=1C(/N=C(/N2CCCC2)\NC#N)=CC=CC1
Compound: Ofloxacin impurity e
SMILES: FC1=C(N2CCNCC2)C=3OC[C@H](C)N4C3C(=C1)C(=O)C(C(=O)O)=C4
Compound: O1-[(5-nitro-2-furyl)carbonyl]-3-chloro-4-[(4-chlorobenzyl)oxy]benzene-1-carbohydroximamide
SMILES: ClC1=C(OCC2=CC=C(Cl)C=C2)C=CC(=C1)C(N)=NOC(=O)C=3OC([N+]([O-])=O)=CC3
Compound: Pha-543613
SMILES: O=C(N[C@@H]1C2CCN(C1)CC2)C3=NC=C4OC=CC4=C3
Compound: 2-methyl-5-propionylfuran
SMILES: CCC(=O)C1=CC=C(C)O1
Compound: Methyl picolinate
SMILES: O=C(OC)C1=NC=CC=C1
Compound: 2-(6-hydroxyhexyl)-3-methylenesuccinic acid
SMILES: OCCCCCCC(C(C(O)=O)=C)C(O)=O
Compound: Piperonylonitrile
SMILES: O1C2=C(C=CC(=C2)C#N)OC1
Compound: Oregonin
SMILES: O([C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CCC2=CC(O)=C(O)C=C2)CC(=O)CCC3=CC(O)=C(O)C=C3
Compound: 4-{[(3-methyl-2-thienyl)methyl]amino}-4-oxobutanoic acid
SMILES: S1C(=C(C)C=C1)CNC(=O)CCC(=O)O
Compound: berbamunine
SMILES: COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O
Compound: 2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](OC(=O)CC(O)(CC(O)=O)C)[C@@H](O)[C@@H]1OCCC2=CC=CC=C2)CO
Compound: 2-iodo-N-[2-(trifluoromethyl)phenyl]benzamide
SMILES: IC=1C(C(=O)NC=2C(=CC=CC2)C(F)(F)F)=CC=CC1
Compound: Methyl 2-cyano-3-(dimethylamino)acrylate
SMILES: O=C(OC)/C(/C#N)=C/N(C)C
Compound: 3-[1-(2-carboxyethyl)-1H-benzo[d]imidazol-2-yl]propanoic acid
SMILES: O=C(O)CCN1C2=C(C=CC=C2)N=C1CCC(=O)O
Compound: 4-[(2-cyclohex-1-enylethyl)amino]-4-oxobut-2-enoic acid
SMILES: O=C(NCCC=1CCCCC1)C=CC(O)=O
Compound: Dihydroroseoside
SMILES: OC1(C(CC(=O)CC1C)(C)C)/C=C/C(OC2OC(C(O)C(O)C2O)CO)C
Compound: Methyl n-(4-methoxyphenyl)-[3-(trifluoromethyl)anilino]methanimidothioate
SMILES: S(/C(=N\C1=CC=C(OC)C=C1)/NC2=CC(=CC=C2)C(F)(F)F)C
Compound: Ingliforib
SMILES: ClC1=CC=2C=C(NC2C=C1)C(=O)N[C@H]([C@@H](O)C(=O)N3C[C@H](O)[C@H](O)C3)CC4=CC=CC=C4
Compound: 5-methyl-n-(pyridin-3-ylmethyl)isoxazol-3-amine
SMILES: O1N=C(NCC2=CN=CC=C2)C=C1C
Compound: Cycloolivil
SMILES: O[C@@]1([C@@H]([C@H](C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O)C=C3)CO)CO
Compound: apigenin 7-O-beta-D-glucoside
SMILES: C1=2C(C(C=C(O1)C=3C=CC(O)=CC3)=O)=C(C=C(C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Compound: N-methylcaprolactam
SMILES: O=C1N(CCCCC1)C
Compound: N1-(4-nitrophenyl)-2-amino-3-(benzylthio)propanamide
SMILES: S(CC(N)C(=O)NC1=CC=C([N+]([O-])=O)C=C1)CC2=CC=CC=C2
Compound: Lidocaine n-oxide
SMILES: O=C(NC1=C(C=CC=C1C)C)C[N+]([O-])(CC)CC
Compound: 3-allyl-2-hydroxybenzoic acid
SMILES: OC1=C(CC=C)C=CC=C1C(O)=O
Compound: 2-(acetylamino)-4-phenylbutanoic acid
SMILES: OC(=O)C(NC(=O)C)CCC1=CC=CC=C1
Compound: Ethyl malonate
SMILES: O=C(OCC)CC(=O)OCC
Compound: 4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILES: O(C1=CC=C(C(=O)CCC(O)=O)C=C1)CC
Compound: N-(2-morpholinophenyl)-N'-phenylurea
SMILES: O=C(NC1=C(N2CCOCC2)C=CC=C1)NC3=CC=CC=C3
Compound: Ethyl 2-cyano-3-[(6-methoxy-8-quinolyl)amino]acrylate
SMILES: O(C=1C=C2C(N=CC=C2)=C(NC=C(C(OCC)=O)C#N)C1)C
Compound: 6-phenoxynicotinic acid
SMILES: O=C(O)C1=CN=C(OC2=CC=CC=C2)C=C1
Compound: 4-(3-Hydroxybutyl)phenyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(CCC(O)C)C=C2)CO
Compound: 4-hydroxy-2-methylbenzoic acid
SMILES: O=C(O)C1=C(C=C(O)C=C1)C
Compound: 3-(4-chlorophenyl)-2-{2-[3-(2-methylpyrimidin-4-yl)phenyl]hydrazono}-3-oxopropanenitrile
SMILES: ClC1=CC=C(C(=O)C(=NNC=2C=C(C3=NC(=NC=C3)C)C=CC2)C#N)C=C1
Compound: Ethyl-2-amino-1-cyclohexene-1-carboxylate
SMILES: O=C(OCC)C1=C(N)CCCC1
Compound: Scutellarioside ii
SMILES: O1[C@]2([C@@]1([C@@H](O)[C@]3([C@@]2([C@@H](OC=C3)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[H])[H])[H])COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: N2-phenyl-3-methylbenzo[b]thiophene-2-carbothioamide
SMILES: S=C(NC1=CC=CC=C1)C=2SC=3C=CC=CC3C2C
Compound: Cp-114271
SMILES: S1C=C(N=C1C(F)(F)F)[C@@H](O)CN[C@@H](CC2=CC=C(OCC(O)=O)C=C2)C
Compound: Amisulpride N-oxide
SMILES: S(=O)(=O)(C1=C(N)C=C(OC)C(=C1)C(=O)NCC2[N+]([O-])(CCC2)CC)CC
Compound: 2-cyclopentylphenol
SMILES: OC=1C(C2CCCC2)=CC=CC1
Compound: 4-(benzyloxy)-N'-hydroxybenzenecarboximidamide
SMILES: O(C1=CC=C(/C(=N\O)/N)C=C1)CC2=CC=CC=C2
Compound: N-(6-aminohexanoyl)-6-aminohexanoate
SMILES: NCCCCCC(=O)NCCCCCC([O-])=O
Compound: 4-cyclopentylphenol
SMILES: OC1=CC=C(C2CCCC2)C=C1
Compound: 6-methylbenzoxazole
SMILES: O1C2=C(C=CC(=C2)C)N=C1
Compound: (-)-Spiculisporic acid
SMILES: O1[C@]([C@H](CCCCCCCCCC)C(O)=O)(CCC1=O)C(O)=O
Compound: 4-ethynylaniline
SMILES: NC1=CC=C(C#C)C=C1
Compound: 3-O-beta-D-Glucopyranosylandrographolide
SMILES: O([C@H]1[C@]([C@@]2([C@]([C@@H](C(CC2)=C)C/C=C/3\[C@H](O)COC3=O)(CC1)C)[H])(CO)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: Ethyl 2-cyano-2-[2-(3-phenyl-1h-pyrazoL-5-yl)hydrazono]acetate
SMILES: O=C(OCC)C(=NNC1=NNC(=C1)C2=CC=CC=C2)C#N
Compound: N'2-(2-thienylcarbonyl)-5-(1-hexynyl)-2-furancarbohydrazide
SMILES: S1C(C(=O)NNC(=O)C=2OC(=CC2)C#CCCCC)=CC=C1
Compound: 5-methoxyindole
SMILES: O(C1=CC2=C(NC=C2)C=C1)C
Compound: Nor-9-carboxy-delta9-THC
SMILES: O1C(C2C(C=3C1=CC(=CC3O)CCCCC)C=C(CC2)C(O)=O)(C)C
Compound: 2-hydroxy-4-methoxybenzoic acid
SMILES: COC1=CC(O)=C(C=C1)C(O)=O
Compound: N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-(4-methylpiperazino)acetamide
SMILES: O=C(NC=1N(N=CC1C#N)C2=CC=CC=C2)CN3CCN(CC3)C
Compound: 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-8-(3-methyl-2-buten-1-yl)-4h-chromen-4-one
SMILES: O=C1C(C2=CC(=C(O)C=C2)CC=C(C)C)=COC3=C1C=CC(=C3CC=C(C)C)O
Compound: (2E)-4-hydroxy-4-{4-hydroxy-2-[(1E)-6-hydroxy-1-hepten-1-yl]cyclopentyl}-2-butenoic acid
SMILES: OC1CC(C(C1)/C=C/CCCC(O)C)C(O)/C=C/C(O)=O
Compound: 1-ethoxynaphthalene
SMILES: O(C=1C=2C(C=CC1)=CC=CC2)CC
Compound: Prostaglandin F2alpha 1-11-lactone
SMILES: O1[C@]2([C@@H]([C@]([C@@H](O)C2)(CC=CCCCC1=O)[H])/C=C/[C@@H](O)CCCCC)[H]
Compound: 4-dimethylaminocinnamaldehyde
SMILES: O=C/C=C/C1=CC=C(N(C)C)C=C1
Compound: 10-propoxydecanoic acid
SMILES: O(CCCCCCCCCC(O)=O)CCC
Compound: 4-ethoxybenzaldehyde
SMILES: O=CC1=CC=C(OCC)C=C1
Compound: 1-dodecanesulfonic acid
SMILES: S(O)(=O)(=O)CCCCCCCCCCCC
Compound: 4-propylbenzoic acid
SMILES: O=C(O)C1=CC=C(CCC)C=C1
Compound: (S)-2-hydroxyglutarate(2-)
SMILES: O[C@@H](CCC([O-])=O)C([O-])=O
Compound: 11-Deoxy prostaglandin F2beta
SMILES: O[C@H]1[C@@H]([C@H](CC1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(O)=O
Compound: 3-methyl-2-quinoxalinol
SMILES: O=C1NC2=C(C=CC=C2)N=C1C
Compound: Prostaglandin a1 ethyl ester
SMILES: O=C1[C@@H]([C@H](C=C1)/C=C/[C@@H](O)CCCCC)CCCCCCC(OCC)=O
Compound: 7-aminonimetazepam
SMILES: O=C1N(C2=C(C=C(N)C=C2)C(=NC1)C3=CC=CC=C3)C
Compound: Heptanophenone
SMILES: O=C(C1=CC=CC=C1)CCCCCC
Compound: (+/-)12(13)-DiHOME
SMILES: OC(CCCCC)C(O)CC=CCCCCCCCC(O)=O
Compound: Labdanolic acid
SMILES: O[C@]1([C@@H]([C@@]2([C@](C(CCC2)(C)C)(CC1)[H])C)CC[C@@H](CC(O)=O)C)C
Compound: Mearnsitrin
SMILES: O=C1C(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)=C(OC3=C1C(O)=CC(=C3)O)C4=CC(O)=C(OC)C(=C4)O
Compound: 2-(propylthio)nicotinic acid
SMILES: S(C1=NC=CC=C1C(=O)O)CCC
Compound: Ethyl 3-cyano-6-methyl-2-({2-[(2-thienylcarbonyl)amino]phenyl}thio)isonicotinate
SMILES: S1C(C(=O)NC2=C(SC3=NC(=CC(=C3C#N)C(=O)OCC)C)C=CC=C2)=CC=C1
Compound: 1D-myo-inositol 1,3,4,5-tetrakisphosphate
SMILES: O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
Compound: isorhapontigenin
SMILES: COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O)=C2)=C1
Compound: N1-[2-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)ethyl]benzamide
SMILES: ClC1=C(N=CC(=C1)C(F)(F)F)CSCCNC(=O)C2=CC=CC=C2
Compound: Valsartan metabolite
SMILES: O=C(O)C1=CC=C(C2=C(C=3N=NNN3)C=CC=C2)C=C1
Compound: 6-hydroxycortisol
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)CO)CC[C@H]4[C@@H]3CC2O)C)(C)CC1
Compound: 3-(4-methylbenzoyl)acrylic acid
SMILES: O=C(O)/C=C/C(=O)C1=CC=C(C)C=C1
Compound: Melicopidine
SMILES: O=C1C2=C(N(C)C3=C1C=CC=C3)C(OC)=C4OCOC4=C2OC
Compound: Sorbicillin
SMILES: O=C(C1=C(O)C(=C(O)C(=C1)C)C)/C=C/C=C/C
Compound: Piperanine
SMILES: O=C(N1CCCCC1)/C=C/CCC2=CC=3OCOC3C=C2
Compound: Genistein 4'-O-glucuronide
SMILES: O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]4O)O)C=C3)C=C(O)C=C2O