title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
11beta-Hydroxyetiocholanolone | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C=O | 0 |
11-Ketoetiocholanolone | CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC | 0 |
Pregn-5-ene-3beta,20beta-diol | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C | 0 |
Aloesin | C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)C3=C1C=C(C(=C3)C)OC | 0 |
Ribavirin monophosphate | CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C | 0 |
Garenoxacin | CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3 | 0 |
Amoxicillin | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)O)O)N | 0 |
Nicergoline | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N | 0 |
Ademetionine | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 | 0 |
2-Ketoepimanool | COC1=C2C3=C(CNCC[C@]34CC[C@H](C[C@@H]4O2)O)C=C1 | 0 |
Juliflorine | CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O | 0 |
trans-4-Nitrostilbene oxide | CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O | 0 |
Irinotecan | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O | 0 |
Valsartan | C1=CC(=CC=C1[C@H]([C@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] | 0 |
N-Acetyl-D-galactosamine 6-sulfate | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
N-Acetylglucosamine-1-phosphate | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O | 0 |
4alpha-Methylcholest-8-en-3beta-ol | CC(=C)[C@@H]([C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)O | 0 |
Dactylarin | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | 0 |
Torcetrapib | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C | 0 |
Acetyl adenylate | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C | 0 |
Lys-Asp-Lys | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O | 0 |
Citicoline | CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
CDP-choline | C[C@@H]1[C@H](C[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O | 0 |
Deoxycytidine 5'-monophosphate | C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N | 0 |
Testosterone, 11beta-hydroxy-17-methyl- | CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6 | 0 |
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O | 0 |
9alpha-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C | 0 |
Lactose monohydrate | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N.O | 0 |
Neferine | CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl | 0 |
2-AminoAMP | C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O | 0 |
alpha-D-rhamnopyranose | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O | 0 |
Isosorbide Mononitrate | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]24[C@@H](O4)C[C@]5([C@H]3CCC5=O)C | 0 |
Gestrinone | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[59Fe+3] | 0 |
Vitamin E Nicotinate | CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4 | 0 |
Danazol | [2H]C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H] | 0 |
Metergoline | C[C@@]12CC[C@@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6 | 0 |
9-Fluoro-2-methylpregn-4-ene-3,11,20-trione, (2alpha)- | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2 | 0 |
6-{[4-(Hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-YL]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione | CCCCC(=O)O[C@@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO | 0 |
North-methanocarbathymidine | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O | 0 |
Astrocasine | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O | 0 |
11beta-Hydroxy-12alpha-methyltestosterone | CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O | 0 |
2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol, acetate | C[C@H]1CC[C@@H]([C@H](C1)OC(=O)CC(=O)C)C(C)C | 0 |
Yellamycin C | CC1=CC(=O)N(O1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
beta-Lactose | C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)O | 0 |
Desoxycortone | C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC | 0 |
Colchicine | CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C | 0 |
Cytidine | C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O | 0 |
Testololactone | COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O | 0 |
Ionophore A23187 | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4 | 0 |
Deltamethrin | C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Mefloquine | C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)C3)O)O | 0 |
Desogestrel | C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O | 0 |
3'-Adenylic acid | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O | 0 |
D-Galacturonic Acid | C([C@@H]1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1O2)O)O)O)O | 0 |
N-acetyl-D-glucosamine-6-phosphate | CC[C@@H](C(=O)C(=O)N[C@H](CC(C)C)C(=O)N([C@@H](C(C)C)C(=O)O)C(=O)[C@H](C(C)CC(=O)[C@H](C(C)C)N)N)N | 0 |
Rinderine | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O | 0 |
trichostatin A | C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C | 0 |
Chloramphenicol 3-acetate | C[C@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O | 0 |
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate | C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
Plaunol B | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-] | 0 |
6alpha-Methyltestosterone | CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C | 0 |
Chrysobactin | CC1=C2C(=CC=C1)N[C@@](C2=O)(C)[C@]3(C(=O)C4=C(C=CC=C4N3)C)C | 0 |
Hypocrellin | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O | 0 |
Solanapyrone A | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O | 0 |
Histidylphenylalanine | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I | 0 |
Arg-arg | C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@@](C[C@]4([C@H]3CC[C@]4(C)O)C)(C)O | 0 |
Faicar | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O | 0 |
Corynanthine | C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N | 0 |
(-)-alpha-Hydrastine | CC1=C2[C@H](C(C=C2[C@H]([C@](C13CC3)(C)O)O)(C)C)O | 0 |
Propanoic acid, 2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)-, (2S)- | C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC | 0 |
Baicalin | CC(=O)N[C@@H]1[C@H](C[C@]2(O[C@H]1C(O2)C(CO)O)C(=O)O)O | 0 |
L-Prolinamide, N2-((phenylmethoxy)carbonyl)-L-asparaginyl-(2S,3S)-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)- | C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 | 0 |
Amprenavir | C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O | 0 |
Oseltamivir | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O | 0 |
Testosterone | CCCOC1=CC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)OCCO)C(=O)O)C4=CC5=C(C=C4)OCO5 | 0 |
Puromycin aminonucleoside | C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O | 0 |
Adenosine-5'-diphosphate | C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O | 0 |
Cephalothin | C[C@@H]1[C@@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl | 0 |
Uridine | C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl | 0 |
Uridine Monophosphate | CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)O)OC | 0 |
Uridine-5'-diphosphate | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | 0 |
(2s)-2,5,7,8-Tetramethyl-2-[(4r,8s)-4,8,12-trimethyltridecyl]-3,4-dihydro-2h-chromen-6-ol | CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 | 0 |
5-Bromo-2'-deoxyuridine | CCOC(=O)[C@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl | 0 |
Mazipredone | C[C@H]1CCCC(=O)CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 | 0 |
Purvalanol B | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)O | 0 |
19-Hydroxydeoxycorticosterone | CSCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)O)N | 0 |
19-epi-Cathenamine | CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N | 0 |
Lys-Gln | C1[C@H]([C@@H]([C@H](C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O | 0 |
9alpha-Chlorocortisol acetate | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=CC=C2)CO)O)O | 0 |
Rugulovasine A | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C | 0 |
Sapacitabine | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C | 0 |
(+)-Atherospermoline | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O | 0 |
Grandisin | CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl | 0 |
[(1S,2R,3S,4S,6R,7R,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-amino-3-methylbutanoyl)amino]-2-methylpropan-2-yl]sulfanylacetate | CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C | 0 |
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide | CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 | 0 |
trans-3'-Hydroxycotinine-O-glucuronide | C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O | 0 |
1-Dehydroprogesterone | CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC | 0 |
Clitidine | CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4 | 0 |
1-Hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C | 0 |