MonarchInit/C3PO huggingface dataset:
Compound: Phaseoloside D
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: (+)-7-Isojasmonic acid CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(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)CCC1=O
Compound: beta-Isorenieratene
SMILES: CC(\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: Volicitin
SMILES: CC(O)\C=C/C\C=C/C\C=C/CCCCCCCC(=O)NC(CCC(N)=O)C(O)=O
Compound: 17-Hydroxylinolenic acid
SMILES: CC(O)\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
Compound: Deinoxanthin
SMILES: CC(\C=C\CC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C[C@@H](O)C1(C)C
Compound: cis-3-Chloroallyl aldehyde
SMILES: Cl\C=C/C=O
Compound: Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Albireodelphin
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[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: phaseolotoxin
SMILES: [C@H](NC([C@@H](NC([C@H](CCCNP(NS(O)(=O)=O)(=O)N)N)=O)C)=O)(CCCNC(N)=N)C(O)=O
Compound: 7-Methyluric acid
SMILES: Cn1c2c([nH]c1=O)[nH]c(=O)[nH]c2=O
Compound: 3,6,8-Trimethylallantoin
SMILES: CNC(=O)N(C)C1NC(=O)N(C)C1=O
Compound: N,N'-dimethylurea
SMILES: CNC(=O)NC
Compound: 5-Acetylamino-6-amino-3-methyluracil
SMILES: CC(=O)Nc1c(N)[nH]c(=O)n(C)c1=O
Compound: Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
Compound: pelargonidin 3-(6-p-coumaroyl)glucoside
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O
Compound: Cyanidin 3-(6-p-caffeoyl)glucoside
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: Pelargonidin 3-glucoside 5-caffeoylglucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Cyanidin 3-glucoside 5-caffeoylglucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O
Compound: phellamurin
SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1
Compound: (2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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: (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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: (6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(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: (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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: pinocembrin chalcone
SMILES: Oc1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1
Compound: homoeriodictyol chalcone
SMILES: COc1cc(\C=C\C(=O)c2c(O)cc(O)cc2O)ccc1O
Compound: phlorizin chalcone
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2,4',6,6'-Tetranitro-2',4-azoxytoluene
SMILES: Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)\N=[N+](/[O-])c1cc(c(C)c(c1)[N+]([O-])=O)[N+]([O-])=O
Compound: 5-Deoxyleucopelargonidin
SMILES: O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)cc1
Compound: desmethylxanthohumol
SMILES: CC(C)=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1O
Compound: Phenacemide
SMILES: NC(=O)NC(=O)Cc1ccccc1
Compound: Pinobanksin 3-O-acetate
SMILES: CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1
Compound: pinostrobin
SMILES: COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1
Compound: naringin chalcone
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)\C=C\c4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: cis-Zeatin riboside monophosphate
SMILES: C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: trans-Zeatin-7-beta-D-glucoside
SMILES: C\C(CO)=C/CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
Compound: benzidine
SMILES: C1=C(C=CC(=C1)C=2C=CC(=CC2)N)N
Compound: Dihydrozeatin riboside monophosphate
SMILES: CC(CO)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: Chlornaphazine
SMILES: ClCCN(CCCl)c1ccc2ccccc2c1
Compound: Dihydrozeatin riboside
SMILES: CC(CO)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: Dihydrozeatin-O-glucoside
SMILES: CC(CCNc1ncnc2[nH]cnc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: phenacetin
SMILES: C=1C=C(OCC)C=CC1NC(C)=O
Compound: N'-Nitrosonornicotine
SMILES: O=NN1CCCC1c1cccnc1
Compound: citronellic acid
SMILES: C(CCC=C(C)C)(CC(O)=O)C
Compound: Citronellyl-CoA
SMILES: CC(CCC=C(C)C)CC(=O)SCCNC(=O)CCNC(=O)C(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-Geranyl-CoA
SMILES: CC(C)=CCC\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)C(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: (2E)-5-Methylhexa-2,4-dienoyl-CoA
SMILES: CC(C)=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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-5-methylhex-4-enoyl-CoA
SMILES: CC(C)=CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(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: 5-Methylhex-4-enoyl-CoA
SMILES: CC(C)=CCCC(=O)SCCNC(=O)CCNC(=O)C(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: 5-Methyl-3-oxo-4-hexenoyl-CoA
SMILES: CC(C)=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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-Fluorocatechol
SMILES: Oc1ccc(F)cc1O
Compound: 3-Fluoro-cis,cis-muconate
SMILES: OC(=O)\C=C/C(F)=C\C(O)=O
Compound: 2-Fluoro-cis,cis-muconate
SMILES: OC(=O)\C=C/C=C(/F)C(O)=O
Compound: 4-Fluoromuconolactone
SMILES: OC(=O)CC1(F)OC(=O)C=C1
Compound: 5-Fluoromuconolactone
SMILES: OC(=O)C(F)C1OC(=O)C=C1
Compound: 3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate
SMILES: O[C@H]1C(F)=CC=C[C@]1(O)C(O)=O
Compound: 5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate
SMILES: O[C@@H]1C=CC(F)=C[C@@]1(O)C(O)=O
Compound: 4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate
SMILES: O[C@H]1C=C(F)C=C[C@]1(O)C(O)=O
Compound: 6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate
SMILES: O[C@H]1C=CC=C(F)[C@]1(O)C(O)=O
Compound: 2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate
SMILES: OC(=O)[C@@]1(O)C=CC=C[C@@]1(O)F
Compound: 4-Fluorocyclohexadiene-cis,cis-1,2-diol
SMILES: O[C@H]1C=CC(F)=C[C@H]1O
Compound: 1-Fluorocyclohexadiene-cis,cis-1,2-diol
SMILES: O[C@H]1C=CC=C[C@]1(O)F
Compound: kaempferol 3-O-beta-D-glucosylgalactoside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: isohemiphloin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
Compound: 2,22-dideoxyecdysone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O
Compound: 3-Epiecdysone
SMILES: C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Compound: 3-dehydro-2-deoxyecdysone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O
Compound: 2,22-dideoxy-3-dehydroecdysone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O
Compound: 26-Hydroxyecdysone
SMILES: C[C@H]([C@H](O)CCC(C)(O)CO)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Compound: methyl farnesoate
SMILES: COC(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: juvenile hormone III acid
SMILES: C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C(O)=O
Compound: (10S)-Juvenile hormone III diol
SMILES: COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H](O)C(C)(C)O
Compound: (10S)-Juvenile hormone III acid diol
SMILES: C\C(CC[C@H](O)C(C)(C)O)=C/CC\C(C)=C\C(O)=O
Compound: (10S)-Juvenile hormone III diol phosphate
SMILES: COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H](OP(O)(O)=O)C(C)(C)O
Compound: 12-trans-Hydroxy juvenile hormone III
SMILES: COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1O[C@]1(C)CO
Compound: 14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Indolylmethylthiohydroximate
SMILES: O\N=C(/S)Cc1c[nH]c2ccccc12
Compound: indolylmethyl desulfoglucosinolate
SMILES: [C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O
Compound: S-(Indolylmethylthiohydroximoyl)-L-cysteine
SMILES: N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C(O)=O
Compound: 13,16,19-Docosatrienoic acid
SMILES: CC\C=C\C\C=C\C\C=C\CCCCCCCCCCCC(O)=O
Compound: 5-methylphenazinium methyl sulfate
SMILES: COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12
Compound: 9E-Heptadecenoic acid
SMILES: CCCCCCC\C=C\CCCCCCCC(O)=O
Compound: APC
SMILES: CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)NCCCCC(O)=O)cc12
Compound: NPC
SMILES: CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(N)CC3)cc12
Compound: alpha-Hydroxytamoxifen
SMILES: CC(O)C(\c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1
Compound: N-Desmethyltamoxifen
SMILES: CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCNC)cc1
Compound: 4-Hydroxy-N-desmethyltamoxifen
SMILES: CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1
Compound: N,N-Didesmethyltamoxifen
SMILES: CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN)cc1
Compound: alpha-Hydroxy-N-desmethyltamoxifen
SMILES: CNCCOc1ccc(cc1)C(\c1ccccc1)=C(\C(C)O)c1ccccc1
Compound: Dechloroethylcyclophosphamide
SMILES: ClCCNP1(=O)NCCCO1
Compound: Alcophosphamide
SMILES: NP(=O)(OCCCO)N(CCCl)CCCl
Compound: phenazocine
SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
Compound: 4-Hydroxyifosfamide
SMILES: OC1CCOP(=O)(NCCCl)N1CCCl
Compound: 4-Ketoifosfamide
SMILES: ClCCNP1(=O)OCCC(=O)N1CCCl
Compound: 2-Dechloroethylifosfamide
SMILES: NP1(=O)OCCCN1CCCl
Compound: Aldoifosfamide
SMILES: ClCCNP(=O)(NCCCl)OCCC=O
Compound: Carboxyifosfamide
SMILES: OC(=O)CCOP(=O)(NCCCl)NCCCl
Compound: Alcoifosfamide
SMILES: OCCCOP(=O)(NCCCl)NCCCl
Compound: Isophosphamide mustard
SMILES: OP(=O)(NCCCl)NCCCl
Compound: 3-Hydroxylidocaine
SMILES: CCN(CC)CC(=O)Nc1c(C)ccc(O)c1C
Compound: Glutathionylspermine
SMILES: NCCCNCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O
Compound: Bis(glutathionyl)spermine
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCNCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: Bis(glutathionyl)spermine disulfide
SMILES: N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNCCCNC(=O)CNC1=O)C(O)=O
Compound: Glutathionylaminopropylcadaverine
SMILES: NCCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O
Compound: Homotrypanothione
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: Homotrypanothione disulfide
SMILES: N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCCNC(=O)CNC1=O)C(O)=O
Compound: 2-Amino-3-methylbenzoate
SMILES: Cc1cccc(C(O)=O)c1N
Compound: 3-Hydroxymonoethylglycinexylidide
SMILES: CCNCC(=O)Nc1c(C)ccc(O)c1C
Compound: 3'-Hydroxyropivacaine
SMILES: CCCN1CCCC[C@H]1C(=O)Nc1c(C)ccc(O)c1C
Compound: 4'-Hydroxyropivacaine
SMILES: CCCN1CCCC[C@H]1C(=O)Nc1c(C)cc(O)cc1C
Compound: (S)-2',6'-Pipecoloxylidide
SMILES: Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1
Compound: norcodeine
SMILES: [C@@]123C4=C5C(=CC=C4C[C@H]([C@@]1(C=C[C@@H]([C@@H]2O5)O)[H])NCC3)OC
Compound: phencyclidine
SMILES: C1CCN(CC1)C1(CCCCC1)c1ccccc1
Compound: Codeine-6-glucuronide
SMILES: COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]5Oc1c2[C@]45CCN3C
Compound: Morphine-6-glucuronide
SMILES: CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)ccc5O
Compound: trans-Homoaconitate
SMILES: OC(=O)CC\C(=C/C(O)=O)C(O)=O
Compound: 2-Hydroxyfelbamate
SMILES: NC(=O)OCC(O)(COC(N)=O)c1ccccc1
Compound: p-Hydroxyfelbamate
SMILES: NC(=O)OCC(COC(N)=O)c1ccc(O)cc1
Compound: 2-Phenyl-1,3-propanediol monocarbamate
SMILES: NC(=O)OCC(CO)c1ccccc1
Compound: 3-Carbamoyl-2-phenylpropionaldehyde
SMILES: NC(=O)OCC(C=O)c1ccccc1
Compound: 2-oxosuberic acid
SMILES: OC(=O)CCCCCC(=O)C(O)=O
Compound: 7-oxoheptanoic acid
SMILES: OC(=O)CCCCCC=O
Compound: 3-Carbamoyl-2-phenylpropionic acid
SMILES: NC(=O)OCC(C(O)=O)c1ccccc1
Compound: Phendimetrazine
SMILES: C[C@H]1[C@@H](OCCN1C)c1ccccc1
Compound: Atropaldehyde
SMILES: C=C(C=O)c1ccccc1
Compound: 7-Mercaptoheptanoic acid
SMILES: OC(=O)CCCCCCS
Compound: 7-Mercaptoheptanoylthreonine
SMILES: C[C@@H](O)[C@H](NC(=O)CCCCCCS)C(O)=O
Compound: 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
SMILES: OC1NC(=O)OCC1c1ccccc1
Compound: 5-Phenyl-1,3-oxazinane-2,4-dione
SMILES: O=C1NC(=O)C(CO1)c1ccccc1
Compound: 1-Hydroxyhexane-1,2,6-tricarboxylate
SMILES: O[C@H]([C@H](CCCCC(O)=O)C(O)=O)C(O)=O
Compound: 2-Hydroxycarbamazepine
SMILES: C1=2C(C=CC=3C(N1C(=O)N)=CC=CC3)=CC(=CC2)O
Compound: 3-Hydroxycarbamazepine
SMILES: NC(=O)N1c2ccccc2C=Cc2ccc(O)cc12
Compound: 2,3-Dihydroxycarbamazepine
SMILES: NC(=O)N1c2ccccc2C=Cc2cc(O)c(O)cc12
Compound: 5H-dibenzo[b,f]azepin-2-ol
SMILES: C1=2C(C=CC=3C(N1)=CC=CC3)=CC(=CC2)O
Compound: Phenelzine
SMILES: NNCCc1ccccc1
Compound: 2H-Dibenz[b,f]azepin-2-one
SMILES: O=c1ccc2nc3ccccc3ccc2c1
Compound: Carbamazepine-o-quinone
SMILES: NC(=O)n1c2ccccc2ccc2cc(=O)c(=O)cc12
Compound: Citalopram N-oxide
SMILES: CN(C)(=O)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: Demethylcitalopram
SMILES: CNCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: Didemethylcitalopram
SMILES: NCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: Citalopram propionic acid
SMILES: OC(=O)CCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: Citalopram alcohol
SMILES: OCCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Compound: Citalopram aldehyde
SMILES: Fc1ccc(cc1)C1(CCC=O)OCc2cc(ccc12)C#N
Compound: 6-Thiourate
SMILES: O=c1[nH]c2[nH]c(=O)[nH]c(=S)c2[nH]1
Compound: 6-Methylthiopurine 5'-monophosphate ribonucleotide
SMILES: CSc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: Phenelzine sulfate
SMILES: OS(O)(=O)=O.NNCCc1ccccc1
Compound: 6-Mercaptopurine ribonucleoside 5'-diphosphate
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(S)ncnc12
Compound: 6-Mercaptopurine ribonucleoside triphosphate
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(S)ncnc12
Compound: 6-Thioxanthine 5'-monophosphate
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=S
Compound: 6-Thioguanosine monophosphate
SMILES: Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2[nH]1
Compound: 6-Methylthioguanosine monophosphate
SMILES: CSc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1-Methyl-4-nitroimidazole
SMILES: Cn1cnc(c1)[N+]([O-])=O
Compound: N,N'-Diacetylhydrazine
SMILES: CC(=O)NNC(C)=O
Compound: Isonicotinylglycine
SMILES: OC(=O)CNC(=O)c1ccncc1
Compound: Isoniazid pyruvate
SMILES: C\C(C(O)=O)=N/NC(=O)c1ccncc1
Compound: Isoniazid alpha-ketoglutaric acid
SMILES: OC(=O)CC\C(C(O)=O)=N/NC(=O)c1ccncc1
Compound: phenethyl caffeate
SMILES: Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Compound: Albendazole sulfone
SMILES: CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
Compound: Albendazole-2-aminosulfone
SMILES: CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1
Compound: Albendazole-beta-hydroxysulphone
SMILES: COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)CC(C)O
Compound: Albendazole-gamma-hydroxysulphone
SMILES: COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)CCCO
Compound: 5,6-Dihydro-5-fluorouracil
SMILES: FC1CNC(=O)NC1=O
Compound: alpha-Fluoro-beta-ureidopropionic acid
SMILES: NC(=O)NCC(F)C(O)=O
Compound: alpha-Fluoro-beta-alanine
SMILES: NCC(F)C(O)=O
Compound: 5'-Deoxy-5-fluorocytidine
SMILES: C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(N)nc1=O
Compound: CAI-1
SMILES: CCCCCCCCCC(=O)[C@@H](O)CC
Compound: irinotecan
SMILES: C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7
Compound: Morphine-3-glucuronide
SMILES: CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: (13Z,16Z)-Docosadi-13,16-enoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: N,N-diethylglycine
SMILES: CCN(CC)CC(O)=O
Compound: 2-n-Propyl-4-pentenoic acid
SMILES: CCCC(CC=C)C(O)=O
Compound: 4-Hydroxyvalproic acid
SMILES: CCCC(CC(C)O)C(O)=O
Compound: 5-Hydroxyvalproic acid
SMILES: CCCC(CCCO)C(O)=O
Compound: 3-Hydroxyvalproic acid
SMILES: CCCC(C(O)CC)C(O)=O
Compound: 3-Oxovalproic acid
SMILES: CCCC(C(O)=O)C(=O)CC
Compound: 2-n-Propyl-2-pentenoic acid
SMILES: CCC\C(=C/CC)C(O)=O
Compound: phenformin
SMILES: NC(=N)NC(=N)NCCC1=CC=CC=C1
Compound: 2-n-Propyl-3-pentenoic acid
SMILES: CCCC(\C=C/C)C(O)=O
Compound: 2-n-Propyl-4-oxopentanoic acid
SMILES: CCCC(CC(C)=O)C(O)=O
Compound: 2-Propyl-2,4-pentadienoic acid
SMILES: CCC\C(=C/C=C)C(O)=O
Compound: 2-Propylsuccinic acid
SMILES: CCCC(CC(O)=O)C(O)=O
Compound: 2-Propylglutaric acid
SMILES: CCCC(CCC(O)=O)C(O)=O
Compound: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
SMILES: C\C=C1\N(C)C(C)CC1(c1ccccc1)c1ccccc1
Compound: 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline
SMILES: CCC1=NC(C)CC1(c1ccccc1)c1ccccc1
Compound: L-alpha-Acetyl-N-normethadol
SMILES: CC[C@H](OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
Compound: L-alpha-Acetyl-N,N-dinormethadol
SMILES: CC[C@H](OC(C)=O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
Compound: Phenindamine
SMILES: CN1CCC2=C(C1)C(c1ccccc21)c1ccccc1
Compound: 1,2-ditetradecanoyl-sn-glycerol
SMILES: C(CCCCCCCC)CCCCC(=O)O[C@@H](CO)COC(CCCCCCCCCCCCC)=O
Compound: 3,6-Dihydronicotinic acid
SMILES: OC(=O)C1C=CCN=C1
Compound: Formylisoglutamine
SMILES: NC(=O)C(CCC(O)=O)NC=O
Compound: all-trans-4-oxoretinoic acid
SMILES: C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
Compound: all-trans-18-hydroxyretinoic acid
SMILES: C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO
Compound: 5,6-epoxyretinoic acid
SMILES: C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C
Compound: phenindione
SMILES: O=C1C(C(=O)c2ccccc12)c1ccccc1
Compound: mannopine
SMILES: NC(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
Compound: Plastoquinone-1
SMILES: CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O
Compound: Dolichotheline
SMILES: CC(C)CC(=O)NCCc1c[nH]cn1
Compound: 1-Indolizidinone
SMILES: O=C1CCN2CCCC[C@@H]12
Compound: norbelladine
SMILES: C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)O
Compound: 4'-O-methylnorbelladine
SMILES: C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)OC
Compound: N-Demethylnarwedine
SMILES: COc1ccc2CNCC[C@@]34C=CC(=O)C[C@@H]3Oc1c24
Compound: Anhalonidine
SMILES: COc1cc2CCNC(C)c2c(O)c1OC
Compound: phenmetrazine
SMILES: CC1NCCOC1c1ccccc1
Compound: Anhalonine
SMILES: COc1cc2CCNC(C)c2c(OC)c1OC
Compound: 4-Hydroxydihydrocinnamaldehyde
SMILES: Oc1ccc(CCC=O)cc1
Compound: (S)-Autumnaline
SMILES: COc1cc2CCN(C)[C@@H](CCc3cc(O)c(OC)c(OC)c3)c2cc1O
Compound: Isoandrocymbine
SMILES: COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(O)c(OC)c(OC)c24)C3=CC1=O
Compound: O-Methylandrocymbine
SMILES: COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(OC)c(OC)c24)C3=CC1=O
Compound: N-Formyldemecolcine
SMILES: COc1cc2CC[C@H](N(C)C=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Compound: Deacetylcolchicine
SMILES: COc1cc2CC[C@H](N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Compound: Floramultine
SMILES: COc1cc2CCN(C)C3CCc4cc(O)c(OC)c(OC)c4-c(c1O)c23
Compound: Kreysigine
SMILES: COc1cc2CCN(C)C3CCc4cc(OC)c(OC)c(OC)c4-c(c1O)c23
Compound: Limonoate A-ring-lactone
SMILES: CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C(O)=O
Compound: Phenmetrazine hydrochloride
SMILES: Cl.CC1NCCOC1c1ccccc1
Compound: (-)-norephedrine
SMILES: C[C@H](N)[C@H](O)C1=CC=CC=C1
Compound: Platydesmine
SMILES: COc1c2C[C@@H](Oc2nc2ccccc12)C(C)(C)O
Compound: Pumiloside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5c4[nH]c4ccccc4c5=O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Strictosamide
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Deoxypumiloside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Cinchoninone
SMILES: C=C[C@H]1CN2CCC1C[C@@H]2C(=O)c1ccnc2ccccc12
Compound: Cinchonamine
SMILES: OCCc1c([nH]c2ccccc12)[C@@H]1CC2CCN1CC2C=C
Compound: Quinidinone
SMILES: COc1ccc2nccc(C(=O)C3CC4CCN3C[C@@H]4C=C)c2c1
Compound: phenobarbital
SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
Compound: Corynantheal
SMILES: C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O
Compound: Phosphoallohydroxy-L-lysine
SMILES: NC[C@H](CC[C@H](N)C(O)=O)OP(O)(O)=O
Compound: Spongothymidine
SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Compound: phenobarbital sodium
SMILES: [Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1
Compound: Discodermolide
SMILES: C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\C=C/C=C
Compound: Spergualin
SMILES: NCCCNCCCCNC(=O)[C@H](O)NC(=O)C[C@@H](O)CCCCNC(N)=N
Compound: Acetylintermedine
SMILES: CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12
Compound: Acetyllycopsamine
SMILES: CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12
Compound: Acevaltrate
SMILES: CC(C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@@H]12
Compound: Aflatoxin G2
SMILES: COc1cc2O[C@H]3OCC[C@H]3c2c2oc(=O)c3C(=O)OCCc3c12
Compound: Aflatoxin G1
SMILES: COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)OCCc3c12
Compound: (Z)-Ajoene
SMILES: C=CCSS\C=C/CS(=O)CC=C
Compound: (E)-Ajoene
SMILES: C=CCSS\C=C\CS(=O)CC=C
Compound: Aloe emodin anthrone
SMILES: OCc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1
Compound: Neosurugatoxin
SMILES: C[C@@]1(O)C2=Nc3c(NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]11C(=O)Nc2cc(Br)ccc12)[nH]c(=O)[nH]c3=O
Compound: Luteoskyrin
SMILES: Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(O)=C7C(=O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O
Compound: Rugulosin
SMILES: Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(O)=C7C(=O)c8c(O)cc(C)cc8C(=O)C467)C35C(=O)c2c1
Compound: Citreoviridin
SMILES: COc1cc(=O)oc(\C=C\C=C\C=C\C(C)=C\[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C
Compound: Rubratoxin B
SMILES: CCCCCC[C@@H](O)[C@H]1[C@@H](O)C2=C(C[C@H](CC3=C1C(=O)OC3=O)[C@H](O)[C@@H]1CC=CC(=O)O1)C(=O)OC2=O
Compound: Sporidesmin J
SMILES: COc1c2N[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C
Compound: aplysiatoxin
SMILES: [C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C(=CC=C(C4)O)Br)OC)C)[H])=O)[H])=O)O
Compound: 19-bromoaplysiatoxin
SMILES: [C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C(=CC(=C(C4)O)Br)Br)OC)C)[H])=O)[H])=O)O
Compound: Oscillatoxin A
SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H](CO)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
Compound: Bisabolol oxide A
SMILES: CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1
Compound: Bisabolol oxide B
SMILES: CC1=CCC(CC1)C1(C)CCC(O1)C(C)(C)O
Compound: Dendrolasin
SMILES: CC(C)=CCC\C(C)=C\CCc1ccoc1
Compound: (-)-Solenopsin A
SMILES: CCCCCCCCCCC[C@@H]1CCC[C@@H](C)N1
Compound: Meliantriol
SMILES: CC(C)(O)[C@@H](O)[C@@H]1O[C@@H](O)C[C@@H]1C1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: HMT-toxin
SMILES: CCCCCC(O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCCCC(=O)CC(O)CC(=O)CCCC(C)=O
Compound: PM-toxin B
SMILES: CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)C[C@H](C)O
Compound: AM-toxin I
SMILES: COc1ccc(CCC[C@@H]2NC(=O)[C@@H](OC(=O)[C@H](C)NC(=O)C(=C)NC2=O)C(C)C)cc1
Compound: AK-toxin I
SMILES: CC(C(NC(C)=O)C(=O)OC(\C=C\C=C/C=C/C(O)=O)C1(C)CO1)c1ccccc1
Compound: pyriculol
SMILES: C=1C=C(C(=C(C1)/C=C/[C@H]([C@H](/C=C/C)O)O)C([H])=O)O
Compound: toxoflavin
SMILES: N1=CN=C2C(N1C)=NC(N(C2=O)C)=O
Compound: Coronatine
SMILES: CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(O)=O
Compound: Halichondrin B
SMILES: C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@H]6[C@H](C)[C@H]7OC(=O)C[C@H]8CC[C@@H]9O[C@H]%10[C@H]%11O[C@@]%12(C[C@@H]%11O[C@H]%10[C@@H](O%12)[C@H]9O8)CC[C@H]8CC(=C)[C@H](CC[C@H]9C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O9)O8)C[C@@H]3O2)O[C@H]2C[C@H](O[C@@H]12)[C@@H](O)C[C@@H](O)CO
Compound: Panaxytriol
SMILES: CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)C=C
Compound: Islandicin
SMILES: Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1O
Compound: sennoside C
SMILES: OC[C@H]1O[C@@H](Oc2cccc3[C@@H](C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: sennoside D
SMILES: OC[C@H]1O[C@@H](Oc2cccc3[C@H](C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Cascaroside B
SMILES: OC[C@H]1O[C@@H](Oc2cccc3[C@@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Cascaroside D
SMILES: Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3[C@@H](C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
Compound: Cascaroside C
SMILES: Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3[C@H](C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
Compound: Glucofrangulin A
SMILES: C[C@@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@H](O)[C@H]1O
Compound: Glucofrangulin B
SMILES: Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O[C@]4(O)COC[C@]4(O)CO)cc3C(=O)c2c1
Compound: Coumachlor
SMILES: CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
Compound: Coumatetralyl
SMILES: Oc1c(C2CCCc3ccccc23)c(=O)oc2ccccc12
Compound: Difenacoum
SMILES: Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccccc2)c(=O)oc2ccccc12
Compound: isosilybin
SMILES: COc1cc(ccc1O)C1Oc2ccc(cc2OC1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O
Compound: Isovaltrate
SMILES: CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(C)=O)[C@]21CO1
Compound: Baldrinal
SMILES: CC(=O)OCc1cocc2c(C=O)ccc12
Compound: Homobaldrinal
SMILES: CC(C)CC(=O)OCc1cocc2c(C=O)ccc12
Compound: Valeranone
SMILES: CC(C)[C@H]1CC[C@@]2(C)CCCC(=O)[C@@]2(C)C1
Compound: alpha-cadinene
SMILES: [H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C
Compound: phenoxyacetic acid
SMILES: OC(=O)COc1ccccc1
Compound: Ginkgolide M
SMILES: C123C45[C@@H](OC([C@@H]4O)=O)O[C@]1([C@]6([C@@H](C(=O)O[C@]6([C@@H]2O)[H])C)[H])C(=O)O[C@@]3([C@@H]([C@]5(C(C)(C)C)[H])O)[H]
Compound: (S)-goitrin
SMILES: [H][C@@]1(CNC(=S)O1)C=C
Compound: Neotigogenin
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[C@]23C)O[C@]11CC[C@H](C)CO1
Compound: k-Strophanthin-beta
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: guvacoline
SMILES: COC(=O)C1=CCCNC1
Compound: 9-Aminocamptothecin
SMILES: NC=1C2=CC=3CN4C(C=5COC([C@](C5C=C4C3N=C2C=CC1)(O)CC)=O)=O
Compound: distigmine
SMILES: C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O
Compound: Neomenthyl acetate
SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O
Compound: beta-Phenylalanoyl-CoA
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(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](N)c1ccccc1
Compound: Succinic aldehyde
SMILES: O=CCCC=O
Compound: 1,4'-bipiperidine-1'-carboxylic acid
SMILES: OC(=O)N1CCC(CC1)N1CCCCC1
Compound: Eudistomin G
SMILES: Brc1ccc2c(c1)[nH]c1c(nccc21)C1=NCCC1
Compound: Squalamine
SMILES: CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN)OS(O)(=O)=O
Compound: SQ 26180
SMILES: CO[C@@]1(CN(C1=O)S(O)(=O)=O)NC(C)=O
Compound: Cinchonidinone
SMILES: C=C[C@H]1CN2CCC1C[C@H]2C(=O)c1ccnc2ccccc12
Compound: Gonyautoxin 1
SMILES: NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]22N(C[C@@H](OS(O)(=O)=O)C2(O)O)C(=N)N1O
Compound: Gonyautoxin 2
SMILES: NC(=O)OC[C@@H]1NC(=N)N2C[C@@H](OS(O)(=O)=O)C(O)(O)[C@@]22NC(=N)N[C@@H]12
Compound: Phenoxybenzamine
SMILES: CC(COc1ccccc1)N(CCCl)Cc1ccccc1
Compound: Brevetoxin B
SMILES: C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
Compound: Pachydictyol A
SMILES: C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O
Compound: Renillafoulin A
SMILES: C[C@H]1C(=O)O[C@H]2\C=C(C)/CC[C@@H](OC(C)=O)[C@@]3(C)C=CC(=O)[C@@](C)(O)[C@@H]3[C@H](OC(C)=O)[C@]12O
Compound: 2,5,6-Tribromo-1-methylgramine
SMILES: CN(C)Cc1c(Br)n(C)c2cc(Br)c(Br)cc12
Compound: tauroursodeoxycholic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C
Compound: Makisterone A
SMILES: C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
Compound: S 1319
SMILES: CNCC(O)c1ccc(O)c2[nH]c(=O)sc12
Compound: Gambieric acid A
SMILES: C[C@@H](CO)\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@H](O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C
Compound: Gambieric acid B
SMILES: C[C@@H](CO)\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@](C)(O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C
Compound: Gambieric acid C
SMILES: C[C@@H](CC(O)=O)CC(=O)OC[C@H](C)\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@H](O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C
Compound: Phenoxybenzamine hydrochloride
SMILES: Cl.CC(COc1ccccc1)N(CCCl)Cc1ccccc1
Compound: Gambieric acid D
SMILES: C[C@@H](CC(O)=O)CC(=O)OC[C@H](C)\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@](C)(O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C
Compound: Pahutoxin
SMILES: [Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: Callystatin A
SMILES: CC[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)\C=C(C)\C=C\C[C@@H](C)\C=C(CC)/C=C/[C@H]1CC=CC(=O)O1
Compound: Stellettamide A
SMILES: C[C@@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(=O)NC[C@@H]1CC[N@+]2(C)CCCC[C@H]12
Compound: Plakinamine A
SMILES: C[C@H](CC1=NCCC1=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Plakinamine B
SMILES: CN[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)\C=C\C5=C(C)CN(C)CC5)[C@@]4(C)CC[C@H]23)C1
Compound: Nakitriol
SMILES: OC\C(=C\C=C)c1cc(O)ccc1O
Compound: Anabaseine
SMILES: C1CCC(=NC1)c1cccnc1
Compound: 1,4-cineole
SMILES: C1C[C@]2(CC[C@]1(C)O2)C(C)C
Compound: Acutumine
SMILES: COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34N(C)CC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O
Compound: Phensuximide
SMILES: CN1C(=O)CC(C1=O)c1ccccc1
Compound: afzelin
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)O
Compound: Anemonin
SMILES: O=C1O[C@@]2(CC[C@@]22OC(=O)C=C2)C=C1
Compound: Isobyakangelicol
SMILES: COc1c2ccoc2c(OCC(=O)C(C)C)c2oc(=O)ccc12
Compound: Arctiin
SMILES: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
Compound: Arundoin
SMILES: CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C2=CC[C@@]2(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]32C)C1(C)C
Compound: Atractylodin
SMILES: C\C=C\C#CC#C\C=C\c1ccco1
Compound: Atractylone
SMILES: Cc1coc2C[C@@]3(C)CCCC(=C)[C@@H]3Cc12
Compound: Bornyl isovalerate
SMILES: CC(C)CC(=O)O[C@H]1CC2CCC1(C)C2(C)C
Compound: bufadienolide
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2c1ccc(=O)oc1
Compound: Bufotalin
SMILES: CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
Compound: phentermine
SMILES: CC(C)(N)Cc1ccccc1
Compound: Byakangelicol
SMILES: COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12
Compound: Capillarin
SMILES: CC#CCc1cc2ccccc2c(=O)o1
Compound: Capillene
SMILES: CC#CC#CCc1ccccc1
Compound: Capillone
SMILES: C\C=C\C=C\C(=O)c1ccccc1
Compound: Catalpalactone
SMILES: CC1(C)CC=C(C2OC(=O)c3ccccc23)C(=O)O1
Compound: Cinobufagin
SMILES: CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
Compound: Cinobufotalin
SMILES: CC(=O)O[C@H]1[C@H]2O[C@]22C3CC[C@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
Compound: 3,6-Dihydropyridine
SMILES: C1C=CCN=C1
Compound: Cnidilide
SMILES: CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12
Compound: carthamidin
SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(O)c(O)cc2O1
Compound: phentolamine
SMILES: Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1
Compound: Carthamin
SMILES: OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[C@@]1(O)C(=O)\C(=C/C2=C(O)[C@@](O)(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)C(=O)C(C(=O)\C=C\c2ccc(O)cc2)=C1O
Compound: Curcumenol
SMILES: CC1CCC2C(C)=CC3(O)OC12CC3=C(C)C
Compound: Curzerenone
SMILES: CC(=C)[C@H]1C(=O)c2c(C)coc2C[C@]1(C)C=C
Compound: Cyperol
SMILES: CC(=C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(C)=C2C1
Compound: Cyperolone
SMILES: CC(=C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@]2(C1)C(C)=O
Compound: Decanoyl acetaldehyde
SMILES: CCCCCCCCCC(=O)CC=O
Compound: Dehydrocurdione
SMILES: C[C@H]1CCC=C(C)CC(=O)C(CC1=O)=C(C)C
Compound: Dehydroeburicoic acid
SMILES: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O
Compound: Deoxyschizandrin
SMILES: COc1cc2CC(C)C(C)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC
Compound: Disinomenine
SMILES: COC1=C[C@@H]2[C@@H]3Cc4c(cc(OC)c(O)c4[C@]2(CCN3C)CC1=O)-c1cc(OC)c(O)c2c1C[C@H]1[C@H]3C=C(OC)C(=O)C[C@@]23CCN1C
Compound: phenyl acetate
SMILES: CC(=O)Oc1ccccc1
Compound: Eucarvone
SMILES: CC1=CC=CC(C)(C)CC1=O
Compound: Evocarpine
SMILES: CCCC\C=C/CCCCCCCc1cc(=O)c2ccccc2n1C
Compound: Fargesin
SMILES: COc1ccc(cc1OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2OCOc2c1
Compound: Fernenol
SMILES: CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C
Compound: Furanodiene
SMILES: Cc1coc2CC(C)=CCC\C(C)=C\Cc12
Compound: Furanodienone
SMILES: Cc1coc2CC(C)=CCC\C(C)=C\C(=O)c12
Compound: Gamabufogenin
SMILES: C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
Compound: Gardoside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](O)C(=C)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Gastrodin
SMILES: OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Genipin 1-beta-gentiobioside
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2CO
Compound: Phenyl beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (E,E)-germacrone
SMILES: CC(C)=C1C\C=C(C)\CC\C=C(C)\CC1=O
Compound: Glutinone
SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CCC(=O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Compound: glycyrol
SMILES: COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12
Compound: Hinesol
SMILES: C[C@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)(C)O
Compound: Hirsuteine
SMILES: CO\C=C(/[C@H]1C[C@H]2N(CCc3c2[nH]c2ccccc32)C[C@@H]1C=C)C(=O)OC
Compound: Isoarborinol
SMILES: CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C
Compound: Isocyperol
SMILES: CC(=C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@@H]2C1
Compound: Isoelemicin
SMILES: COc1cc(cc(OC)c1OC)\C=C\C
Compound: Isokobusone
SMILES: CC1(C)C[C@H]2[C@H]1CCC(=C)[C@@H](O)CCC2=O
Compound: isoliquiritin
SMILES: OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: isomangiferin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O
Compound: Kakuol
SMILES: CCC(=O)c1cc2OCOc2cc1O
Compound: Kobusone
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@@H]1O2
Compound: Leonurine
SMILES: COc1cc(cc(OC)c1O)C(=O)OCCCCNC(N)=N
Compound: Linderenol
SMILES: Cc1coc2C[C@@]3(C)[C@@H]4C[C@@H]4C(=C)[C@@H]3[C@@H](O)c12
Compound: liquiritin
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Magnocurarine
SMILES: COc1cc2CC[N+](C)(C)[C@H](Cc3ccc(O)cc3)c2cc1O
Compound: Ectocarpen
SMILES: CC\C=C/[C@H]1CC=CCC=C1
Compound: Anthopleurine
SMILES: C[N+](C)(C)C[C@H](O)[C@@H](O)C([O-])=O
Compound: Methyl nigakinone
SMILES: COc1c(OC)c(=O)n2c3ccccc3c3ccnc1c23
Compound: Michelalbine
SMILES: O[C@H]1[C@H]2NCCc3cc4OCOc4c(-c4ccccc14)c23
Compound: Pavoninin 1
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@@H](CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)COC(C)=O
Compound: Morroniside
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12
Compound: Neocnidilide
SMILES: CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12
Compound: Neogitogenin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1
Compound: Callytriol C
SMILES: OCC(O)C#CC#CCCCC#CC#C\C=C/CCCC(O)\C=C/C#C
Compound: Axisothiocyanate 3
SMILES: CC(C)[C@@H]1CC[C@@H](C)[C@]2(CCC(C)=C2)[C@@H]1N=C=S
Compound: Mycalamide A
SMILES: CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2OC(C[C@H](O)CO)C1(C)C
Compound: Mycalamide B
SMILES: CO[C@H](CO)CC1O[C@@H]2[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)OCO[C@@H]2[C@@H](OC)C1(C)C
Compound: Leonuridine
SMILES: CC1(O)CC(O)C2C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12
Compound: Nigakilactone A
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](O)[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O
Compound: Nigakilactone B
SMILES: CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]4(C)[C@@H]([C@@H]1O)[C@]23C
Compound: Nemertelline
SMILES: c1cncc(c1)-c1cc(ccn1)-c1cccnc1-c1cccnc1
Compound: Navenone A
SMILES: CC(=O)\C=C\C=C\C=C\C=C\c1cccnc1
Compound: Navenone B
SMILES: CC(=O)\C=C\C=C\C=C\C=C\c1ccccc1
Compound: Navenone C
SMILES: CC(=O)\C=C\C=C\C=C\C=C\c1ccc(O)cc1
Compound: Mosesin 4
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(C)=O
Compound: N(2)-phenylacetylglutamine
SMILES: NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O
Compound: Nigakilactone C
SMILES: CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(C)=O)[C@]23C
Compound: Nigakilactone E
SMILES: CO[C@@H]1[C@@H](OC(C)=O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(=O)C[C@H]3[C@]1(C)O
Compound: Nigakilactone F
SMILES: CO[C@@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(=O)C[C@H]3[C@]1(C)O
Compound: Nigakilactone H
SMILES: CO[C@@H]1[C@@H](O)[C@@H]2[C@]3(C)[C@@H](C[C@H]4OC(=O)C[C@@](O)([C@]1(C)O)[C@@]24C)[C@H](C)C=C(OC)C3=O
Compound: Nigakilactone K
SMILES: CO[C@@H]1[C@@H](O)[C@@H]2[C@]3(C)[C@@H](C[C@H]4OC(=O)C=C([C@]1(C)O)[C@@]24C)[C@H](C)C=C(OC)C3=O
Compound: Nigakilactone L
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)CC4[C@](C)(O)[C@@H]5OCO[C@H]5[C@@H]([C@@]34C)[C@@]2(C)C1=O
Compound: Nigakilactone M
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C
Compound: Nigakilactone N
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](O)[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O
Compound: Ophiopogonin B
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[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@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1
Compound: Obtusifolin
SMILES: COc1c(O)c(C)cc2C(=O)c3cccc(O)c3C(=O)c12
Compound: Obtusin
SMILES: COc1cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c(O)c1OC
Compound: Ophiopogonin A
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1
Compound: Ophiopogonin D
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1
Compound: Pachymic acid
SMILES: CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(O)=O
Compound: Phellodendrine
SMILES: COc1cc2C[N@+]3(C)CCc4cc(OC)c(O)cc4[C@@H]3Cc2cc1O
Compound: Phellopterin
SMILES: COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
Compound: Forsythin
SMILES: COc1ccc(cc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
Compound: Picrasin A
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@](C)(C[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C(=O)[C@H]1COC(=O)C1
Compound: Picrasin B
SMILES: COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]23C
Compound: Picrasin D
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)[C@@H]5OCO[C@H]5[C@@H]([C@@]34C)[C@@]2(C)C1=O
Compound: Picrasin E
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C
Compound: Picrasin F
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@](C)(O)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C
Compound: Picrasin G
SMILES: COC1=C(C)[C@]2(O)CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]23C
Compound: plantaginin
SMILES: OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: puerarin xyloside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2c1occ(-c1ccc(O)cc1)c2=O
Compound: rhamnocitrin
SMILES: COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O
Compound: Isotetrandrine
SMILES: COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Compound: Salicifoline
SMILES: COc1ccc(CC[N+](C)(C)C)cc1O
Compound: Schizandrin
SMILES: COc1cc2CC(C)C(C)(O)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC
Compound: Sesquicarene
SMILES: CC(C)=CCC[C@]1(C)[C@H]2CCC(C)=C[C@@H]12
Compound: Shanzhiside
SMILES: C[C@]1(O)C[C@@H](O)[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O
Compound: Siaresinol
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O
Compound: Valerosidatum
SMILES: CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12
Compound: Sophoranol
SMILES: O[C@]12CCCN3CCC[C@H]([C@H]4CCCC(=O)N4C1)[C@H]23
Compound: Sumaresinol
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(O)=O
Compound: Sweroside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Telocinobufagin
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
Compound: Timosaponin A-I
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CCC(C)CO1
Compound: Tuduranine
SMILES: COc1cc2CCN[C@@H]3Cc4ccc(O)cc4-c(c1OC)c23
Compound: 3-Bromo-tyrosine
SMILES: NC(Cc1ccc(O)c(Br)c1)C(O)=O
Compound: 3,5-Dibromo-tyrosine
SMILES: NC(Cc1cc(Br)c(O)c(Br)c1)C(O)=O
Compound: Worenine
SMILES: Cc1c2-c3cc4OCOc4cc3CC[n+]2cc2cc3OCOc3cc12
Compound: 6,6'-Dibromoindigotin
SMILES: Brc1ccc2C(=O)\C(Nc2c1)=C1/Nc2cc(Br)ccc2C1=O
Compound: Zederone
SMILES: Cc1coc2CC(C)=CCC[C@]3(C)O[C@@H]3C(=O)c12
Compound: Tyrindoxyl sulfate
SMILES: CSc1[nH]c2cc(Br)ccc2c1OS(O)(=O)=O
Compound: dTDP-(3R)-amino-3,6-dideoxy-D-glucose
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](N)[C@@H]1O
Compound: 6-Chloroindole
SMILES: Clc1ccc2cc[nH]c2c1
Compound: alpha-Cyperone
SMILES: CC(=C)[C@H]1CC2=C(C)C(=O)CC[C@@]2(C)CC1O
Compound: 1,3-phenylenediamine
SMILES: Nc1cccc(N)c1
Compound: alpha-Sanshool
SMILES: C\C=C\C=C\C=C/CC\C=C\C(=O)NCC(C)C
Compound: Clionamide
SMILES: N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N\C=C\c1cc(O)c(O)c(O)c1
Compound: dTDP-3-amino-4,6-deoxy-3,4-dehydroglucose
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(N)=C1
Compound: Caulerpin
SMILES: COC(=O)C1=C/c2c([nH]c3ccccc23)\C(C(=O)OC)=C/c2c\1[nH]c1ccccc21
Compound: Lanosol
SMILES: OCc1cc(O)c(O)c(Br)c1Br
Compound: Aeroplysinin 1
SMILES: COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br
Compound: Thelepin
SMILES: OCc1cc2CC3(Oc2c(Br)c1)C=C(Br)C(=O)C(Br)=C3
Compound: 3,5-Dinitroguaiacol
SMILES: COc1c(O)cc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: Cartilagineal
SMILES: CC(Cl)(C=C)C(Cl)\C=C\C(C=O)=C/Cl
Compound: Costatol
SMILES: C\C(=C\Cl)[C@H](Cl)C\C(Cl)=C(\C)[C@H](O)CBr
Compound: phenylephrine
SMILES: CNC[C@H](O)c1cccc(O)c1
Compound: Costatone
SMILES: C\C([C@@H]1CC(Cl)=C(C)[C@@](O)(O1)C(Br)Br)=C\Cl
Compound: Plocamene D
SMILES: C[C@@]1(CC(=C)[C@@H](Cl)C[C@H]1Cl)\C=C\Cl
Compound: Mertensene
SMILES: C[C@]1(Cl)C[C@@](C)(\C=C\Cl)[C@H](Br)C[C@@H]1Cl
Compound: Violacene
SMILES: C[C@@]1(C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl)\C=C\Cl
Compound: Plocamene E
SMILES: C[C@@]1(Cl)CC(=C)[C@@H](C[C@@H]1Cl)\C=C\Cl
Compound: Plocamene C
SMILES: C[C@@]1(Cl)C[C@@](C)(Br)[C@@H](C[C@@H]1Cl)\C=C\Cl
Compound: Plocamene B
SMILES: CC1=C(C[C@H](Cl)[C@](C)(Cl)C1)\C=C\Cl
Compound: Caespitol
SMILES: CC1(C)O[C@@](C)([C@H](O)C[C@H]1Br)C1CC[C@](C)(Cl)[C@@H](Br)C1
Compound: Isocaespitol
SMILES: CC1(C)O[C@@](C)([C@H](O)C[C@H]1Br)C1CC[C@@](C)(Br)[C@H](Cl)C1
Compound: Furocaespitane
SMILES: Cc1occc1[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1
Compound: phenylephrine hydrochloride
SMILES: [H+].[Cl-].CNC[C@H](O)c1cccc(O)c1
Compound: beta-gurjunene
SMILES: [C@]12([C@@]([C@@H](CC[C@@]3([C@]1(C3(C)C)[H])[H])C)(CCC2=C)[H])[H]
Compound: epi-Friedelanol
SMILES: C[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
Compound: Neobyakangelicol
SMILES: COc1c2ccoc2c(OCC(O)C(C)=C)c2oc(=O)ccc12
Compound: dTDP-3,4-dioxo-2,6-dideoxy-L-glucose
SMILES: C[C@@H]1O[C@@H](CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: tribuloside
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O
Compound: octan-3-ol
SMILES: CCC(CCCCC)O
Compound: 3-octanone
SMILES: CCC(CCCCC)=O
Compound: 4-Guanidino-1-butanol
SMILES: NC(=N)NCCCCO
Compound: Plakortic acid
SMILES: CC\C=C\C(CC)CC1(C)CC(CC)C(CC(O)=O)OO1
Compound: Halistanol sulfate
SMILES: C[C@H](CC[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O
Compound: Fistularin 1
SMILES: COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)COc2c(Br)cc(cc2Br)C2CNC(=O)O2)C=C1Br
Compound: Fistularin 2
SMILES: COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)c2cc(Br)c(OCC3CNC(=O)O3)c(Br)c2)C=C1Br
Compound: Aerophobin 1
SMILES: COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCc2cnc[nH]2)C=C1Br
Compound: Aerophobin 2
SMILES: COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCc2cnc(N)[nH]2)C=C1Br
Compound: Sceptrin
SMILES: Nc1ncc([nH]1)[C@H]1[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]1c1cnc(N)[nH]1
Compound: eudistomin C
SMILES: [H][C@@]12[C@H](N)CSCON1CCC1=C2NC2=CC(Br)=C(O)C=C12