title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
5alpha-Androstan-3beta-ol | C=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0 |
Metoprolol Tartrate | COC1=CC(=CC(=C1O)OC)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 |
Scopolin | C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O | 0 |
gamma-Glutamylglutamine | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5CCCCC5)C | 0 |
Phenylglucuronide | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N | 0 |
Linustatin | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O | 0 |
Benzyl beta-primeveroside | C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O | 0 |
(-)-Tylocrebrine | C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC | 0 |
Antimycin A3 | C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 0 |
Bursehernin | CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC | 0 |
2,3-Didehydrospartein-4-one | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O | 0 |
glyceollin II | C[C@@]12C[C@@H](C[C@]34[C@@H]1C5C[C@]67[C@H]3[C@@H]([C@H]([C@@H](C6C4N5C2)O)C(=C)C7)O)O | 0 |
solanapyrone C | CCN1C[C@@]2(CCC[C@@]34[C@@H]2CC([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C | 0 |
6-Deoxy-beta-D-glucopyranose | C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO | 0 |
2-O-Sulfo-Alpha-L-Idopyranuronic Acid | C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C | 0 |
1-Thio-beta-D-glucopyranose | CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C | 0 |
Tretinoin | C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C | 0 |
alpha-D-glucopyranuronic acid | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C | 0 |
(2S,3S,4S,5R)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O | 0 |
8-Epiiridotrial glucoside | CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C | 0 |
21-Deoxycortisone | CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)OC(=O)C | 0 |
5beta-Cholestane-3alpha,7alpha,12alpha-triol | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC | 0 |
Santamarine | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CCC(=O)C4(C)C)C | 0 |
Cromoglicate lisetil | C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C | 0 |
Seryl-lysyl-aspartic acid | C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C | 0 |
N-Acetyl-D-glucosamine 6-phosphate | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC)C | 0 |
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol | C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O | 0 |
6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)O | 0 |
Ribavirin | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C | 0 |
7-Acetyllycopsamine | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O | 0 |
Sannamycin A | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O | 0 |
methyl (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O | 0 |
Isovaltrate | CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N | 0 |
Glucurolactone | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C | 0 |
(-)-Verapamil | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C)O | 0 |
Kentsin | C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | 0 |
Rotenonone | C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O | 0 |
alpha-Elemolic acid | CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O | 0 |
Cyanidin 3-O-galactoside | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O | 0 |
Ochratoxin C | CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32 | 0 |
Tolmetin glucuronide | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)C)O | 0 |
7beta,12alpha-Dihydroxykaurenolide | CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC | 0 |
16alpha-Hydroxyprogesterone | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3 | 0 |
Fastigilin C | CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C | 0 |
Clausenamide | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2 | 0 |
Inositol 1,3-bisphosphate | CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C | 0 |
16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate | CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC=CC=C2)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-] | 0 |
(5beta)-3,6-Dioxocholan-24-oic acid | COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N | 0 |
Paraherquamide | C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3 | 0 |
Dihydroquinine | CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O | 0 |
3,8,15-Trihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C | 0 |
Tabtoxin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@H](CC[C@H]34)O | 0 |
Geniposide | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C | 0 |
2,5-S,S-Dicysteinyldopa | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=NON=C5C4)C | 0 |
(2S)-N-(5-aminopentyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C | 0 |
Vernolepin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C | 0 |
Rubiginone B1 | CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)O)C)O | 0 |
Amoxicillin Trihydrate | C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C | 0 |
10-Hydroxycoronaridine | C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C | 0 |
3-Hydroxyquinine | C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C | 0 |
Hymenoflorin | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@](O3)(COS(=O)(=O)N)F)O)O)N | 0 |
Burrodin | COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC | 0 |
Sporogen-AO 1 | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 | 0 |
Spinosine | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO | 0 |
Rollinecin A | C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 | 0 |
12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one | CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O | 0 |
Desmosterol | CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C | 0 |
Phenylalanyl-prolyl-arginine | CC(C)(C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O | 0 |
Afzelechin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C | 0 |
Aknadicine | C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O | 0 |
Dioncophylline C | C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6 | 0 |
11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha-androstan-3-one | C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O | 0 |
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC | 0 |
Allylestrenol | CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C | 0 |
6beta-Methyltestosterone | C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O | 0 |
9-Fluoro-16-methylpregn-4-ene-3,11,20-trione, (16alpha)- | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O)O)O | 0 |
9-Fluoro-11beta-hydroxy-16alpha-methyl-pregn-4-ene-3,20-dione | C[C@H](CCC(=C(C)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 |
Phenyl beta-D-glucopyranoside | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
Cholesterol hemisuccinate | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)O | 0 |
Gallocatechin | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](CO)O)O)CO)O)O | 0 |
Psicofuranine | C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CO)C(=O)O | 0 |
(5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol | C[C@@H](C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)C(=O)O | 0 |
dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose | C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C | 0 |
dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose | C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C | 0 |
Ancistrobrevine A | C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C)O | 0 |
dTDP-L-oleandrose | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O | 0 |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid | CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O | 0 |
Ac-D-Phe-His-D-Pro | CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Compactin diol lactone | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N | 0 |
Tadalafil | C1=CC=C(C=C1)C2=CC=C(C=C2)NO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O | 0 |
N6-Methyl-2'-deoxyadenosine | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 | 0 |
Fruticosonine | CC(C)CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O | 0 |
Acutumidine | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | 0 |
Shikodonin | CC(=O)NCCS(=O)C1=C(N2[C@H](C1)[C@H](C2=O)C(C)(C)O)C(=O)O | 0 |
17beta-Hydroxy-2-methylandrost-1,4-dien-3-one | CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C | 0 |
2,5-Piperazinedione, 3-(hydroxymethyl)-6-((4-((3-methyl-2-butenyl)oxy)phenyl)methyl)-, (3S,6S)- | C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)O)O | 0 |
sanggenon A | CC1=CC(=C(C=C1C)O)[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C | 0 |
3-Acetylnerbowdine | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O | 0 |
Alpinine | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)OCC(=O)O | 0 |
(-)-Apoglaziovine | C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O | 0 |
Subsets and Splits