title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
(20S)-20-Hydroxypregn-4-en-3-one | C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C | 0 |
2-Fluoroadenosine | C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O | 0 |
Tetrandrine | C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O | 0 |
Eslicarbazepine Acetate | C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 | 0 |
Arctigenin | C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O | 0 |
Artemisin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl | 0 |
O-Methylpsychotrine | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl | 0 |
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid | CC(C)CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O | 0 |
Griseofulvin | C[C@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O | 0 |
Corymbolone | C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@@H]6CCC[C@@H]4N6 | 0 |
16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol | C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O | 0 |
3-Methoxy-estra-1,3,5(10)-trien-16-ol,(16beta)- | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | 0 |
17-Oxogrindelic acid | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C | 0 |
alpha-Maltose 6'-phosphate | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C | 0 |
4-Nitrophenyl alpha-D-glucopyranoside | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
4-O-methylmelleolide | CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O | 0 |
(4S,5R,6R,7R,8R)-4,5,6,7,8,9-hexahydroxy-2-oxononanoic acid | C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO | 0 |
19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C=C3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Oxabolone cipionate | CC(C)C1=C(C=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O | 0 |
Fructose-6-phosphate | C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Spectinomycin dihydrochloride | CC1=C2C(=CC=C1)O[C@@H]3CCN4CCC[C@@H]4[C@H]3C2=O | 0 |
Cilazaprilat | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C | 0 |
Terlakiren | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
Acide spaglumique | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C[C@]34C)C | 0 |
Darunavir | CC1=C2CC[C@H]3[C@H]([C@@H]2CC1)CCC4=CC(=O)CC[C@]34C | 0 |
5alpha-Pregnane-3,20-dione | C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C | 0 |
Cholesta-3,5-diene | C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O | 0 |
16-Dehydropregnenolone acetate | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C | 0 |
Methotrexate monohydrate | C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]2CC(C(N2O)CSC(=O)C)C3=CC4=C(C=C3)OCO4 | 0 |
Bacampicillin | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
Biotin sulfone | C1=CC=C2C=C(C=CC2=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Edcme | C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
Cleomiscosin A | COC1=C2C3=C(C(=O)C[C@@H]3O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 | 0 |
Goniothalenol | C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)N | 0 |
Karwinaphthol B | CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O | 0 |
Ochotensine | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)OC | 0 |
Carbenicillin Disodium | COC1=C(C(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2)OC | 0 |
Menaquinol-7 | CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N | 0 |
Medicarpin | C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O | 0 |
Sesartemin | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C | 0 |
alpha-L-Mannopyranoside, 4-(2-(methylamino)ethyl)phenyl 6-deoxy- | CC(C)CCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C | 0 |
9-Bromo-17beta-hydroxy-17-methyl-androst-4-ene-3,11-dione | CC(C)C1=C(C=C(C=C1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O | 0 |
Prenortestosterone | CCCCN(CCCC)CC[C@@H](C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O | 0 |
(-)-Variabilin | C[C@@H]1[C@H](N=C(O1)C2=CC=CC=C2O)C(=O)N(CCCCNC(=O)C3=C(C(=CC=C3)O)O)CCCNC(=O)C4=C(C(=CC=C4)O)O | 0 |
(R)-Norreticuline | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C | 0 |
(S)-6-O-Methylnorlaudanosoline | C[C@@H](CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C | 0 |
D-Glucurono-6,2-lactone | C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O | 0 |
Epietiocholanolone | C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Latrunculin a | CC[C@@]1(CCC2=C1CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C | 0 |
propanoyl-AMP | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O | 0 |
10-Formyl-1,4a-dimethyl-8-methylidenegibbane-1-carboxylic acid | CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)[C@H](C)CCC=C(C)C)O | 0 |
PM-Toxin A | CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C | 0 |
Aba-nat | CC(=C1C[C@@H]2[C@H]([C@@]2(CC1=O)C)CCC(=O)C)C | 0 |
6-Dehydrotestosterone | COC1=CC=C(C=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O | 0 |
Acadesine | C([C@H]([C@H]([C@@H]([C@H](CO)O)OP(=O)(O)O)O)O)O | 0 |
Oxypeucedanin hydrate | C1=NC(=C2C(=N1)N(C(=O)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 |
Tetragastrin | CCCCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N | 0 |
Mycophenolic Acid | CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC | 0 |
(R)-quinacrine | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C | 0 |
Lycopsamine | [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O | 0 |
Petunidin 3-glucoside | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)CN | 0 |
Berbamine | C[S+](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
Pristimerin | C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C | 0 |
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide | C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O | 0 |
(2S,3S,4S,5R)-6-[[(2S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N | 0 |
9,11alpha-Epoxypregn-4-ene-3,20-dione | CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C | 0 |
4-Hydroxyspartein-2-one | C1CN[C@@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O | 0 |
4-(alpha-(4-allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylbenzamide | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2 | 0 |
Solifenacin Succinate | CC(C(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)O)O)O | 0 |
Regadenoson | 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 |
Diflomotecan | C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN)O | 0 |
Cefotiam Hydrochloride | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C | 0 |
Forskolin | CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)O)N | 0 |
Tiagabine Hydrochloride | C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] | 0 |
Isoallolithocholic acid | CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O | 0 |
Dehydrodeoxycholic acid | C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC | 0 |
(2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol | C1C[C@H](CN(C1)C2CCN(CC2)C(=O)C3=C4C=CC=CC4=CC5=CC=CC=C53)C(=O)N6CCOCC6 | 0 |
Scopolamine-N-butyl | C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO | 0 |
Quinestrol | CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O | 0 |
Linezolid | COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O | 0 |
3alpha-Hydroxy-7-oxo-5beta-cholanic acid | C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O | 0 |
Pseudoyohimbine | C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O | 0 |
(3S,8S,9R,10R,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one | C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O | 0 |
Cimifugin | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C | 0 |
Validamine | CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N | 0 |
2-Hydroxymethyl-5-(7-methylamino-3H-pyrazolo[4,3-D]pyrimidin-3-YL)-tetrahydro-furan-3,4-diol | CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4 | 0 |
Mibolerone | CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C | 0 |
alpha-D-kanosamine(1+) | 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 |
Estradiol-17-phenylpropionate | CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4 | 0 |
Xanthosine 5'-(trihydrogen diphosphate) | C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C | 0 |
Glu-glu | COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O | 0 |
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O | 0 |
Bitertanol, (R,S)-(+/-)- | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C | 0 |
Nopaline | C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O | 0 |
Selenodiglutathione | C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O | 0 |
(-)-Sparticarpin | C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl | 0 |
11-O-Demethylpradinone II | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)[O-])C | 0 |
Methscopolamine | C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3 | 0 |
Aloin B | CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Betamethasone Valerate | COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O | 0 |