title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Dethiosecoemestrin | CC(C)C[C@@H]1[C@H]2CC(C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C | 0 |
Argyrolobine | C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)O)SC3=CC=CC=C3 | 0 |
Antibiotic OA 6129A | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O | 0 |
Micheliolide | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O | 0 |
Lactucin | CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O | 0 |
Ac-D-Glu-His-D-Pro-NH2 | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O | 0 |
1-Pentadecanoyl-2-eicosanoyl-glycero-3-phosphoethanolamine | C[C@]1(C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O)O | 0 |
17-Propyl-5alpha-androst-2-en-17beta-ol | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O | 0 |
Norethindrone | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O | 0 |
Ethynodiol diacetate | CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N | 0 |
Calcium Gluconate | CC[C@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O | 0 |
1,6-bis-O-galloyl-beta-D-glucose | [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)C(=O)O)O)O)C(=O)O)O)O | 0 |
1-phospho-alpha-D-galacturonic acid | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O | 0 |
Aspartyl adenylate | C1=NC(=C2C(=N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 0 |
Isoflavone 7-O-beta-D-glucoside | COC(=O)[C@H](CCCN(C1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-])N | 0 |
10-Hydroxymorroniside | COC1=C(C=C(C=C1)[C@@H]2[C@H](CC3=C(O2)C=C(C=C3OC)OC)O)OC | 0 |
D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O | 0 |
D-Glucuronic Acid | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C=O | 0 |
Ac-D-Phe-His-D-Pro-NH2 | CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC | 0 |
L-Lysine, N2-(N-L-histidylglycyl)- | C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3 | 0 |
Phytuberin | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)C=O)O)C)O)OC | 0 |
Jacozine | COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O | 0 |
2,6-Piperazinedione, 4,4'-(1,2-dimethyl-1,2-ethanediyl)bis-, rel- | CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
Phe-arg | CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O | 0 |
Epicatechin-3-gallate | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C | 0 |
2'-Deoxyuridine 5'-monophosphate | CC1=CC[C@H]2[C@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@H](C2(C)C)O)C | 0 |
Pahutoxin | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O | 0 |
Adenylylselenate | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC | 0 |
4'-Demethyldeoxypodophyllotoxin | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)NCC[C@]34C)C | 0 |
Saicar | COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O | 0 |
4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+] | 0 |
9beta,19-Cyclolanost-24-en-3beta-ol | CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C | 0 |
Dextromoramide | C[C@]12CCC3C(C1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O | 0 |
Dioncopeltine A | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O | 0 |
(S)-fluazifop-butyl | C[C@H]1CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C=CC(=C4C3=O)O)OC | 0 |
Methyltestosterone | CCCC1=C[C@@]2([C@@H]([C@H](OC2=CC1=O)C3=CC(=C(C=C3)OC)OC)C)OC | 0 |
Drostanolone | CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O | 0 |
Veratramine | CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C | 0 |
Serpentine (alkaloid) | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)OC)C | 0 |
(1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid | CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0 |
Hellebrigenin 3-acetate | CN1[C@H]2C[C@H]([C@@H]1[C@@H]3CC4=C([C@H]5N3[C@@H]2OC5)C(=CC=C4)OC)C(=O)O | 0 |
Noscapine | C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 0 |
Gaillardin | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O | 0 |
O-Mannopyranosylserine | C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O | 0 |
Arbusculin A | CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC | 0 |
Matteucinol | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N | 0 |
Costaclavin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)OC4=CC=CC=C4)C(=O)O)C | 0 |
(1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C | 0 |
beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CS | 0 |
Mecambrine | CCOC(=O)OC1=C(C=C(C=C1)CCNC(=O)[C@H](CCSC)NC(=O)C)OC(=O)OCC | 0 |
Ethyl abietate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CC=NN4)CC=C5[C@@]3(CC[C@@H](C5)O)C | 0 |
Degranol | CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC)O | 0 |
Friedelin | CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5 | 0 |
Peronatin B | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N | 0 |
Mesembrine | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O | 0 |
Austalide K | CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O | 0 |
Indole-3-glycerol phosphate | C1=CC=C(C=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2 | 0 |
Sulbenicillin sodium | C1CN2[C@@H]([C@@H](CSCO2)N)C3=C1C4=CC(=C(C=C4N3)Br)O | 0 |
Fuculose 1-phosphate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CC[C@H](C4)O | 0 |
Zephyramine | C1=CC(=C(C(=C1)O)O)C(=O)N[C@H]2[C@H](OC2=O)CC3=CC=C(C=C3)[N+](=O)[O-] | 0 |
1,2-O-Diacetylzephyranthine | COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O | 0 |
Pivmecillinam | CN1CCC(N=C1N)CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2C(=O)O)N3C=CC(=NC3=O)N | 0 |
Brazilin | C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O | 0 |
Spartein-5-ol | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)OC)OC)OC | 0 |
Isodeoxycholic acid | CN(CC[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC)C(=O)OC | 0 |
Lactitol dihydrate | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O | 0 |
Lactitol | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)N(C)C | 0 |
Cherylline | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@](CC[C@@]4(C)C=C)(C)C(C)C)CO | 0 |
Sambunigrin | C[C@@H]1N([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H](O1)C(=C)C)C | 0 |
epi-Coprostanol | CC1C[C@H]2C=C([C@H]([C@@](C2C(C1)C)(C)C(=O)CCO)C(=O)O)C | 0 |
Maackiain | CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Orthonitrophenyl-beta-D-fucopyranoside | CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CO | 0 |
Codonopsine | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O | 0 |
1-O-Indol-3-ylacetyl-beta-D-glucose | CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2] | 0 |
1D-myo-inositol 5-phosphate | C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3 | 0 |
Safinamide | CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N | 0 |
(+)-Tamsulosin | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] | 0 |
Cyclazosin | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N)N | 0 |
1-Naphthyl glucuronide | CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O | 0 |
Estra-1,5(10)-diene-3,4,17-trione | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C | 0 |
(4aR,8S,10S,10aS,10bS)-10-hydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one | CC(=O)N[C@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O | 0 |
Temocaprilat | C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)N | 0 |
Cholesteryl myristate | C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O | 0 |
FTase Inhibitor I | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C | 0 |
Testosterone sulfate | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCCCCC[N+](C)(C)C)OC(=O)C | 0 |
beta-D-altropyranose | C([C@H]([C@@H]([C@H](C(=O)COP(=O)(O)O)O)O)O)O | 0 |
Phocaecholic acid | C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O | 0 |
Glycyl-leucyl-phenylalanine | CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C | 0 |
Chitinovorin C | C([C@H]([C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O)O | 0 |
Gibberellin A24 | C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Methostenol | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O | 0 |
Muramic acid | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O | 0 |
17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)O | 0 |
Sandaracopimaradiene | CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C | 0 |
(1R,2S,3S,4S,5S,8R,9R,12R)-5-Hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O | 0 |
Epicatechin gallate | CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C | 0 |
Sandaracopimaric acid | C[C@]12[C@@H]3CC(C[C@@H]3C[C@@]14[C@H](O4)C(=O)C2=C)(C)C | 0 |
Estrone glucuronide | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C | 0 |
Cholestane-3,5,6-triol | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Thymidine | CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |