title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Indisetron | CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Norcorydine | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O | 0 |
Estra-1,3,5(10),16-tetraen-3-ol benzoate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@]45[C@@]3(CCC(=O)[C@@H]4O5)C | 0 |
(5s,8r,9r,10s,13s,14s,17r)-13-Methyltetradecahydro-3'h-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2h,4'h)-dione | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C | 0 |
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid | C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3 | 0 |
17-Amino-5alpha-androstan-11-ol | CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O | 0 |
Cholesteryl palmitate | CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O | 0 |
17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)N | 0 |
Uracil arabinose-5'-phosphate | CNC[C@@H](C1=CC(=C(C=C1)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O | 0 |
Lovastatin | C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[N+](=O)[O-])C | 0 |
1D-myo-inositol 1,2,4,5,6-pentakisphosphate | CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C | 0 |
Epoxycholesterol | C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O | 0 |
21-Dehydrocortisol | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3C=CC(=O)O4)C | 0 |
17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)C | 0 |
Laudanidine | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)O)(C)O | 0 |
Cathenamine | C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C | 0 |
2'-Deoxyadenosine | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C | 0 |
Testolactone | CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C | 0 |
Canrenone | C[C@H]1C[C@@H]2[C@H](CC=C1[C@@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2 | 0 |
Nicotinamide mononucleotide | CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C | 0 |
beta-Nicotinamide ribose monophosphate | C(C[C@@H](C(=O)O)N)CN=C(N)N.C(CC(=O)O)[C@@H](C(=O)O)N | 0 |
Quingestanol acetate | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Spongouridine | CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O | 0 |
Fibrostatin C | C[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O | 0 |
(S)-Tamsulosin Hydrochloride | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O | 0 |
Zanamivir | C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C | 0 |
Pazufloxacin | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C | 0 |
Oxymatrine | C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)C)O)C)O)F)C | 0 |
(-)-Epiafzelechin | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O | 0 |
21-Hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate) | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC | 0 |
N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O | 0 |
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridinium, 5,7,8,13,13b,14-hexahydro-5,6-dimethyl-, (5S,6R,13bS)- | CC(=O)CC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O | 0 |
S-Methylglutathione | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O)O | 0 |
Duocarmycin sa | C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
L-Guluronic acid 6-phosphate | CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
1,N(2)-Propanodeoxyguanosine | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C | 0 |
3,4,5,6-Tetradehydrospartein-2-one | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N | 0 |
Echitovenine | 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)O)C)C | 0 |
Dihydromyricetin | C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N | 0 |
Conduritol b epoxide | C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2)CCC4=C3C=CC(=C4)O | 0 |
Cndac | C[C@]12CC(=O)[C@]3([C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@@]43C)F | 0 |
Quinol glucuronide | C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)OP(=O)(O)O)C(=O)C(=O)O | 0 |
Pranazepide | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CCC(O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O | 0 |
5beta-Estrane-3alpha,17beta-diol | CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O | 0 |
Ligulatin B | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O | 0 |
Ampicillin trihydrate | C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O | 0 |
1-[(2R,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol | C[C@H](CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O | 0 |
Norethindrone Acetate | CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C | 0 |