title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
(+)-Galbacin | C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C | 1 |
Teleocidin B-1 | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@](CC[C@]4(C)C=C)(C)C(C)C)CO | 1 |
8-Chlororugulovasine B | CC1=C[C@@]2([C@@H](CC3=CNC4=C(C=CC2=C34)Cl)NC)OC1=O | 1 |
N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine | C[C@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-] | 1 |
Lumisterol 3 | 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)O)C)C | 1 |
17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C | 1 |
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O | 1 |
1D-myo-Inositol 1,4,5,6-tetrakisphosphate | [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O | 1 |
Pinoresinol | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O | 1 |
Macoline | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC | 1 |
N-Glycolyl-D-mannosamine 6-phosphate | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)NC(=O)CO)O)O)OP(=O)(O)O | 1 |
17-Hydroxy-ent-kaur-15-en-19-oic acid | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C4)CO)(C)C(=O)O | 1 |
Mexicanin E | C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2 | 1 |
Rimcazole | C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42 | 1 |
gomisin N | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3 | 1 |
Lactupicrin | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO | 1 |
Supiculisporic Acid | CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O | 1 |
beta-ERYTHROIDINE | CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4 | 1 |
Mestanolone | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C | 1 |
4-nitrophenyl-alpha-D-galactopyranoside | C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | 1 |
1D-myo-inositol 6-phosphate | [C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O | 1 |
Rosuvastatin | CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C | 1 |
4-(beta-D-glucosyloxy)benzoic acid | C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 1 |
Rishitin | C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O | 1 |
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C | 1 |
Galantamine | CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O | 1 |
alpha-D-Talopyranose | C([C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O | 1 |
Norvinisterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=CC(=O)CC[C@H]34 | 1 |
12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H]([C@@H]([C@]4([C@H]3CC[C@@H]4O)C)F)O | 1 |
(S)-Wiskostatin | CN(C)C[C@@H](CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O | 1 |
Neoisostegane | COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC | 1 |
Liensinine | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC | 1 |
Gold thioglucose | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+] | 1 |
methyl (6aR,10aR)-6a,12-dihydroxy-3,8,10a-trimethoxy-1-methyl-6,7,10,11-tetraoxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C(C(=O)[C@@]4(C3=O)O)OC)OC)OC)C(=O)OC | 1 |
Cortolone | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O | 1 |
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid | CC1CCC(C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C)C | 1 |
17-Deoxyestradiol | C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O | 1 |
Estradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O | 1 |
Kadsurenin M | C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC)OC | 1 |
Vomicine | CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1 | 1 |
Nootkatol | C[C@@H]1C[C@@H](C=C2[C@]1(C[C@@H](CC2)C(=C)C)C)O | 1 |
Hexadecanoic acid, 3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[(1-oxotetradecyl)oxy]propyl ester (9CI) | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC | 1 |
Fludrocortisone Acetate | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O | 1 |
4-Androstenediol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O | 1 |
Methyl alpha-D-mannopyranoside | CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 1 |
alpha-Dehydrobiotin | C1[C@H]2[C@@H]([C@@H](S1)CCC=CC(=O)O)NC(=O)N2 | 1 |
Lotaustralin | CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 1 |
Paroxetine | C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 | 1 |
Thiobenzyl benzyloxycarbonyl-L-lysinate | C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN)C(=O)SCC2=CC=CC=C2 | 1 |
N-adenylylanthranilic acid | C1=CC=C(C(=C1)C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O | 1 |
Postin | C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | 1 |
5-Aminoimidazole ribonucleotide | C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N | 1 |
beta-D-mannose 6-phosphate | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O | 1 |
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO | 1 |
Ethylestrenol | CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O | 1 |
Adenosine tetraphosphate | 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)OP(=O)(O)O)O)O)N | 1 |
Candoxatrilat | COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O | 1 |
Magellanine | CC1=CC(=O)[C@]23C[C@@H]4CN(CC[C@@H]4[C@H]2[C@H](C[C@@H]3C1)O)C | 1 |
N-(2,4-Dinitrophenyl)-L-valine | CC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] | 1 |
Multiradiatin | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C | 1 |
N-(N-L-Leucylglycyl)-L-leucine | CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)N | 1 |
N-[(1S,2S)-2-Hydroxy-1-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-YL]oxy}methyl)octadecyl]octadecanamide | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](CCCCCCCCCCCCCCCC)O | 1 |
Arginyl-glycyl-aspartic acid | C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N | 1 |
Cepharanthine | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3 | 1 |
Ipolamiide | C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O | 1 |
Pyochelin | CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O | 1 |
4,5alpha-Dihydrocortisone | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C | 1 |
5beta-Androstane-3alpha,17beta-diol | 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 | 1 |
Eseramine | C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC | 1 |
5-N-Acetylardeemin | C[C@@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15 | 1 |
D-tagatofuranose 1,6-bisphosphate | C([C@@H]1[C@@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O | 1 |
Agroclavine | CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C | 1 |
Octyl beta-D-glucopyranoside | CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 1 |
19-Norandrostenedione | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34 | 1 |
12,13-Epoxytrichothec-9-en-4-ol acetate | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C | 1 |
Curine | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC | 1 |
Antirrhinoside | C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 1 |
Phaseollidin | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C | 1 |
Mitomycin B | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)OC | 1 |
Phenylalanyl-phenylalanyl-phenylalanine | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N | 1 |
Lupanine | C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O | 1 |
Doripenem | C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O | 1 |
Hematoxyline | C1C2=CC(=C(C=C2[C@@H]3[C@]1(COC4=C3C=CC(=C4O)O)O)O)O | 1 |
1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol | CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O | 1 |
Triptophenolide methyl ether | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC | 1 |
Prednisolone Acetate | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O | 1 |
Prednisolone Tebutate | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O | 1 |
Asenapine | CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24 | 1 |
Tazobactam | C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3 | 1 |
Methionyl-leucyl-phenylalanine | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)N | 1 |
UDP-D-apiose | C1[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(=O)NC3=O)O)O)O)(CO)O | 1 |
gamma-Tocopherol | CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O | 1 |
Ac-Gln-D-Phe-His-D-Pro-NH2 | 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)N | 1 |
Tyrosyltyrosine | C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N)O | 1 |
6alpha-Fluorotestosterone propionate | CCC(=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)F)C | 1 |
Elephantin | CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C | 1 |
Dromostanolone tetrahydropyranyl ether | C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC5CCCCO5)C)CC1=O)C | 1 |
Blasticidin S | CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N | 1 |
5-Fluorouridine monophosphate | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)F | 1 |
Clitocine | C1=NC(=C(C(=N1)N[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)[N+](=O)[O-])N | 1 |