title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
D-galactopyranose 6-phosphate | C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3 | 0 |
DI(N-Acetyl-D-glucosamine) | CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O | 0 |
beta-D-Glucose 6-phosphate | C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N | 0 |
Tau-fluvalinate | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O | 0 |
Ochratoxin B | CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C | 0 |
7,7'-Dimethoxyperonatin B | CCOC1[C@@H]([C@H]([C@H](O1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O | 0 |
Korupensamine A | C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O | 0 |
2-Methylaminoadenosine | CC(C)C[C@H]1C(=O)N2[C@H](N1O)[C@@](C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O | 0 |
8-Azaadenosine | CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O | 0 |
8-Bromoadenosine | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4(F)F)C)C | 0 |
p-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside | 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.Br.Br | 0 |
Moexipril | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O | 0 |
Nanaomycin E | [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O | 0 |
Prostaglandin M | COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O | 0 |
Cefotiam hexetil hydrochloride | C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 | 0 |
Cyanidin 3-galactoside | CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3 | 0 |
Rubschisandrin | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)COP(=O)(O)OP(=O)(O)O)O | 0 |
Plantagoside | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O | 0 |
Dexamethasone acetate | C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5 | 0 |
4-Methyltestosterone | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O | 0 |
Hernandezine | C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O | 0 |
H-Glu-Glu-Glu-OH | C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O | 0 |
2-Hydroxyestradiol | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C | 0 |
3beta,4-Dimethyl-4-aza-5alpha-cholestane | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O | 0 |
Eticlopride | COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O | 0 |
Finasteride | C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N | 0 |
Adriamycinone | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)O | 0 |
Leupeptin | C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
Neoabietal | C[S+](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O | 0 |
19-Noraldosterone | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O)N | 0 |
Reboxetine | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC | 0 |
20-Hydroxy-3-oxopregn-4-en-21-al | CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O | 0 |
Tosylphenylalanyl chloromethyl ketone | CC1=C(C(C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC | 0 |
Lithocholic acid | C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 | 0 |
Nandrolone | CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C | 0 |
9-Fluoro-17-methyl-11-oxotestosterone | CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C | 0 |
Jervine | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN(C=O)O)O)O | 0 |
Propoxyphene | CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSC1=C(C2=CC=CC=C2C3=C1SCC(=O)N3)O)O | 0 |
Hopane | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C2C(=CC=C3)N1C)CO | 0 |
Phosphoadenosine phosphosulfate | C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O | 0 |
Emetine | CC1=C(C(=O)C2=C(C1=O)C[C@@H]3CN4[C@H]([C@H]2N3C)CC5=C([C@@H]4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC | 0 |
D-Mannuronic Acid | CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)C | 0 |
Valtrate | CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O | 0 |
6-O-(beta-D-xylopyranosyl)-D-glucopyranose | CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@H]4C1=CC(=O)CC4 | 0 |
Tirofiban | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O | 0 |
Dehydroabietylamine | CCOC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC | 0 |
N-Stearoylhistidine | C[C@@H]1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@]4(C)O)C)C | 0 |
Solifenacin | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)C)C | 0 |
3-Hydroxy-16-methoxy-2,3-dihydrotabersonine | CCC1=CC2=C(C(=C1)OC)C3=C(C4=C(C=CC(=C4C(=C3)OC)O)[C@@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](C)O)O)O)OC2=O | 0 |
(2R,3R,4S,5R)-2-(6-hydroxy-3,6-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C(=O)O | 0 |
Lumicolchicine | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC | 0 |
Alpha-Arbutin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)O | 0 |
16-Hydroxytabersonine | C[C@@H]1[C@@](O1)(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C | 0 |
Bakankoside | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CNCC4=CC=CC=C4)O)CCC5=C3C=CC(=C5)O | 0 |
Podophyllotoxone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C | 0 |
Estrololactone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)Cl)C | 0 |
11beta,17beta-Dihydroxyandrost-4-en-3-one 17-propionate | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H]([C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)Br)C | 0 |
alpha-Lactose | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)O)C | 0 |
3beta,17beta-Diacetoxy-5alpha-androstane | CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O | 0 |
5-amino-6-(D-ribitylamino)uracil | CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C | 0 |
HC Toxin | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O | 0 |
Anhydrotetrodotoxin | CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0 |
Deidaclin | C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C | 0 |
Sakuranin | CC1=CC2=C([C@H]3[C@@H]4CC5=C([C@@H](N4C[C@@H](C2)N3C)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O | 0 |
2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Oxiglutatione | C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)O)O)O | 0 |
beta-L-fucose 1-phosphate | C(CCN)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N | 0 |
Secoisolariciresinol | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O | 0 |
Psychotrine | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C | 0 |
Kaurane | C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O | 0 |
Spongothymidine | C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 | 0 |
N-acetyl-alpha-D-glucosamine 1-phosphate | C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C | 0 |
6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose | C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4O)C)O | 0 |
8-Amino-8-demethylriboflavin | CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
Fawcettimine | C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
Inundatine | C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N | 0 |
L-2-Aminoadipate adenylate | CC(C)C[C@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O | 0 |
Asperphenamate | CC(=O)C1=C(C=C2[C@@](C1=O)(C3=C(C=C(C(=C3O2)C(=O)N)O)O)C)O | 0 |
Isosteviol | C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C)O | 0 |
Nomegestrol acetate | C1C[C@]2([C@@H]3[C@H](CC(=O)C4=C(C=CC(=C34)C5=C2C(=C(C=C5)O)C1=O)O)O)O | 0 |
delta-Tocopherol | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C | 0 |
Tomentosin | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C | 0 |
(S)-Metalaxyl | CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)C | 0 |
(-)-Metazocine | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C | 0 |
Terestigmine | CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C | 0 |
Glycyl-seryl-phenylalanine | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O | 0 |
Chlorochrymorin | CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl | 0 |
Canin | CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O | 0 |
Conchosin A | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O | 0 |
Coriamyrtin | C1=CC=C2C3=C4C(=CC2=C1)[C@@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O | 0 |
Sodium tartrate | CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O | 0 |
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 0 |
1-O-alpha-D-Glucopyranosyl-D-mannitol | C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-] | 0 |
1D-myo-inositol 4,5-bisphosphate | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O | 0 |
16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O | 0 |
3beta-Cyclopentyl-5alpha-androstan-17beta-ol | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
Methyl deoxycholate | C[C@]1([C@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O)O | 0 |
4,5-Dihydro-5alpha-11beta-hydroxy-17-methyltestosterone | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 | 0 |
9-Fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N | 0 |