title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
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|---|---|---|
Fabesetron | CC1=C2CC[C@@H](C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C | 1 |
CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose | C[C@@H]1C(=O)C[C@H]([C@H](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 | 1 |
Dihydro-beta-erythroidine | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4 | 1 |
Dihydroferulic acid 4-O-glucuronide | COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 1 |
5b-Cholestane-3a,7a,12a,25-tetrol | C[C@H](CCCC(C)(C)O)C1CC[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 | 1 |
Antibiotic PS 6 | CC(C)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C | 1 |
3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O | 1 |
Wieland-gumlich aldehyde | C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O | 1 |
Tetrahydrodeoxycortisol | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 1 |
7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C | C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)O)C(=O)O)COC(=O)N | 1 |
Posatirelin | CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]2CCCC(=O)N2 | 1 |
(1S)-cis-(alphaS)-cypermethrin | CC1([C@@H]([C@@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | 1 |
Thymidine-5'-phosphate | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O | 1 |
N-Acetyltalosaminuronic acid | CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@H]1O)C(=O)O)O)O | 1 |
Flurandrenolide | C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F | 1 |
1-Guanidino-1-deoxy-scyllo-inositol | [C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O | 1 |
Fenitropan | CC(=O)OC[C@H]([C@H](C1=CC=CC=C1)OC(=O)C)[N+](=O)[O-] | 1 |
3-Ketosucrose | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O | 1 |
5alpha-Ergostane | C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C | 1 |
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione | C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O | 1 |
Aloenin | CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O | 1 |
Triptoquinone A | CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O | 1 |
Isomucronulatol 7-O-glucoside | COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC | 1 |
alpha-D-Glucopyranose, 2-deoxy-2-(dimethylamino) | CN(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O | 1 |
Sclerosporin | CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O | 1 |
Aniflorine | CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O | 1 |
cyanidin 3-O-beta-D-galactoside betaine | 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 | 1 |
Homoormosanine | C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)CN6[C@@H]4CCCC6 | 1 |
3'-Uridylic acid | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O | 1 |
Prolyl-prolyl-alanine | C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2 | 1 |
Delphinidin 3-O-glucoside cation | 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 | 1 |
Spiroxasone | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCCO5)C | 1 |
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4[N+](=O)[O-])O | 1 |
Atropine | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 | 1 |
Gastrodin | C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 1 |
Amdinocillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C | 1 |
11alpha,17beta-Dihydroxyandrost-1,4-dien-3-one | C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)O | 1 |
16beta-Estradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CCC4=C3C=CC(=C4)O | 1 |
Thalicsessine | C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6 | 1 |
Carfecillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C | 1 |
Lescol | CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F | 1 |
(R)-Canadine | COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC | 1 |
Kadsurin | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)OC)OC)OC | 1 |
(1S,2R,5R,6S,9S,10R,13S,14S)-12-(Hydroxymethyl)-2,9-dimethyl-6-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol | C[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@]3([C@H]1C=C([C@H]([C@H]23)O)CO)O)C)C(C)C | 1 |
Naphthgeranine D | CC1([C@H]2[C@H]([C@@H](C(=CC2C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)CO)O)O)C | 1 |
Neoquassin | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC | 1 |
6-Bromo-2-naphthyl beta-D-galactopyranoside | C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O | 1 |
Hatomarubigin C | C[C@@H]1C[C@@H](C2=C(C1)C=CC3=C2C(=O)C4=C(C=CC(=C4C3=O)OC)O)O | 1 |
3-(3-Amino-3-carboxypropyl)uridine | C1=CN(C(=O)N(C1=O)CCC(C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 1 |
Neotriptophenolide | CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O | 1 |
Trifolirhizin | C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 | 1 |
Pretazettine | CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5 | 1 |
7alpha-Hydroxy-4-cholesten-3-one | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C | 1 |
Santonin | C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C | 1 |
Porfiromycin | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C)N | 1 |
7-Deoxypancratistatin | C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O | 1 |
3-O-beta-D-Galactopyranosyl-D-arabinose | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C=O)O)O)O)O)O | 1 |
Isolycopsamine | C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O | 1 |
Abietic acid | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C | 1 |
Festuclavine | C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C | 1 |
Bucladesine | CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC | 1 |
Auraviketone | C[C@]1(CC(=O)C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O | 1 |
Clavamycin A | C1[C@H]2N(C1=O)C[C@@H](O2)C(C(C(=O)NC(C([C@H]3CN4[C@@H](O3)CC4=O)O)C(=O)O)N)O | 1 |
(S,R)-labetolol | C[C@H](CCC1=CC=CC=C1)NC[C@H](C2=CC(=C(C=C2)O)C(=O)N)O | 1 |
Reticuline | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC | 1 |
Cinchonan-9-ol, (9S)- | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O | 1 |
6-Dehydro Prednisolone | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C=CC4=CC(=O)C=C[C@]34C)O | 1 |
Taxifolin | C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O | 1 |
Isodomedin | CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O | 1 |
Calusterone | C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C | 1 |
Sophocarpine | C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4 | 1 |
Launobine | COC1=C(C2=C(C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O | 1 |
Cordycepin | C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO | 1 |
Androstenol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C | 1 |
4-O-Acetyl-N-acetylneuraminic acid | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C | 1 |
Elaeocarpidine | C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45 | 1 |
Paratensiol | C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)NC5=CC(=C(C=C45)OC)OC.Cl.Cl | 1 |
Esoxybutynin | CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O | 1 |
(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol | CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O | 1 |
Cynometrine | CN1C[C@H]([C@@H](C1=O)[C@@H](C2=CC=CC=C2)O)C3=CN(C=N3)C | 1 |
Cholesta-5,7-diene-1alpha,3beta-diol | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C | 1 |
Pseudoivalin | CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O | 1 |
Gliotoxin | CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O | 1 |
Adifoline | C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC | 1 |
Cyclic cmp | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O | 1 |
Penicillin X | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)O)C(=O)O)C | 1 |
6-Aminopenicillanic acid | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C | 1 |
Riboflavin binding protein from chicken egg white | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O | 1 |
(2xi)-D-gluco-heptonic acid | C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O | 1 |
Ledol | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O | 1 |
D-prephenyl lactate | C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O | 1 |
Skimmin | C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 1 |
4-[[Glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline | C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | 1 |
(R,R)-cis-Diethyl tetrahydro-2,8-chrysenediol | CC[C@@H]1CC2=C(C=CC(=C2)O)C3=C1C4=C(C[C@H]3CC)C=C(C=C4)O | 1 |
Decursin | CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C | 1 |
Isolobinine | CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O | 1 |
Isoflupredone Acetate | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O | 1 |
Tos-Arg-CH2Cl | CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)CCl | 1 |
1-Peroxyferolide | CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO | 1 |
Nanaomycin A | C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O | 1 |