title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O | 0 |
Cholest-4-en-3-one | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C | 0 |
Philanthotoxin 343 | CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC | 0 |
Taraxerol | CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | 0 |
Garryine | CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl | 0 |
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid | CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C | 0 |
9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)- | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO | 0 |
Gibberellin A7 | C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O | 0 |
Volkenin | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O | 0 |
alpha-L-Idopyranosyluronic acid | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O | 0 |
Amorolfine hydrochloride | C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 0 |
Amorolfine | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | 0 |
Levocabastine hydrochloride | CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0 |
Levocabastine | C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | 0 |
Formestane | C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(C)O)(C)C | 0 |
Isothebaine | CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O | 0 |
Indoxacarb | C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C | 0 |
Taxiphyllin | CCCCCC(=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(=O)C | 0 |
Glycoperine | CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC | 0 |
S-Ethyl glutathione | CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2 | 0 |
Elastin | C[C@H](CCC(=O)O)[C@H]1CC[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 | 0 |
1-O-phosphono-alpha-D-ribofuranose | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5 | 0 |
N-acetyllactosamine | C1=CC(=CC=C1N)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Sophoramine | [C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O | 0 |
11-Desacetoxywortmannin | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O | 0 |
Lycoricidine | CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C | 0 |
O-Desmethylquinidine | C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O.Cl | 0 |
Bagougeramine A | CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O | 0 |
Meropenem Hydrate | C([C@H]([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O)O | 0 |
Meropenem | C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O3)O | 0 |
17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one | C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O | 0 |
(4As,12as)-8-methoxy-12a-methyl-3,4,4a,5,6,11,12,12a-octahydrochrysen-1(2h)-one | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O | 0 |
17,17-Dimethyl-18-norandrosta-4,13-dien-3-one | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O | 0 |
14-Hydroxy-androsta-1,4-diene-3,17-dione | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)CCl | 0 |
Abietyl alcohol | C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO | 0 |
Palustradiene | CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O | 0 |
Candimine | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)C | 0 |
Kuromanin | CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C | 0 |
Tyramine glucuronide | 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(=O)CCC(=O)O)C | 0 |
17-Methylandrost-5-ene-3beta,11beta,17beta-triol | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C | 0 |
1-phospho-alpha-D-glucuronic acid | CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C | 0 |
16alpha-Hydroxytestosterone | CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O | 0 |
24-Methylenecycloartanol | COC(=O)[C@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O | 0 |
N-Acetyl-D-Glucosamine | CC[C@@H]1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C | 0 |
5'-Deoxyadenosine | CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F | 0 |
9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione | CC(=O)O[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4)C | 0 |
(1R,2S,4aS,8aR)-4a,8-dimethyl-2-(6-methylhept-5-en-2-yl)-2,3,4,8a-tetrahydro-1H-naphthalen-1-ol | C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O | 0 |
Ethylhydrocupreine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 0 |
Valproic acid glucuronide | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C | 0 |
Leucyl-leucyl-tyrosine | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C | 0 |
Trp-Trp | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O | 0 |
Gentiopicrin | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O | 0 |
p-Nitrophenyl 6-deoxy-beta-L-galactopyranoside | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O | 0 |
Altersolanol A | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O | 0 |
Phyllodulcin | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC5=C(C4)NC6=CC=CC=C56)C)C | 0 |
H-Lys-Leu-Lys-OH | CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)O)O | 0 |
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid | CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)O | 0 |
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid | CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O | 0 |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCC(=O)C2=NC=C(C3=C2NC4=CC=CC=C43)C)O)O)O | 0 |
Phenyl beta-D-glucopyranosiduronic acid | CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C4)C=O)C)C | 0 |
(2S)-2-azaniumyl-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoate | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)CC[C@@]43C)F)F)O)C | 0 |
4'-Demethylpodophyllotoxin | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CCC(=O)C4)C | 0 |
(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol | C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O | 0 |
S-Succinylglutathione | C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4 | 0 |
Pleniradin | CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O | 0 |
Plenolin | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 | 0 |
ent-Kaur-16-en-19-ol | CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 0 |
6-O-beta-D-Galactopyranosyl-D-galactose | C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)CC3=C(C2=O)C(=CC=C3)O | 0 |
D-(+)-Cellobiose | CO[C@H]1[C@@H]2C[C@@H](CN2C(=O)C3=CC=CC=C3N1)O | 0 |
Linamarin | C1CNCC2=C3[C@@]14C=C[C@@H](C[C@@H]4OC3=C(C=C2)O)O | 0 |
18-Hydroxycorticosterone | C1C[C@@H]2CCN3[C@@H]2C(C1)C4=CC5=C(C=C4C3)OCO5 | 0 |
5beta-Dihydrotestosterone | COC1=CC(=CC(=C1O)O)C2=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 | 0 |
Lactulose | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)OP(=O)(O)O)O)O)N | 0 |
Megestrol Acetate | C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O | 0 |
Algestone | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)O | 0 |
17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N | 0 |
Toyocamycin | CCCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Bulbocapnine | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O | 0 |
Ineketone | C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O | 0 |
Threonyl-seryl-lysine | CC1=CC(=CC2=C1[C@H]3CC[C@]4([C@H]([C@@H]3C=C2)CC[C@@H]4O)C)O | 0 |
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate | C1=CC(=CC(=C1)O)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
N-(5'-Phosphopyridoxyl)-L-alanine | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O | 0 |
3-O-Acetylpinobanksin | C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5 | 0 |
N-(N2-L-Alanyl-L-arginyl)glycine | C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N | 0 |
Flavanone 7-O-glucoside | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O | 0 |
2,3-Dihydroxybenzoyl 5'-adenylate | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O | 0 |
Phenethylamine glucuronide | C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O | 0 |
Rosiglitazone, (S)- | C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C | 0 |
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2O)CCC4=C3C=CC(=C4)O | 0 |
11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione | C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@@H]2O)O)CCC4=C3C=CC(=C4)O | 0 |
(+)-Norgestrel | CC(C)([C@@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O | 0 |
Diflorasone | CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC | 0 |
Premafloxacin | C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O | 0 |
Voriconazole | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C | 0 |
1D-myo-Inositol 3,4-bisphosphate | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C | 0 |
Boldenone | C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C | 0 |
dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose | CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N | 0 |
Cholic Acid | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CN | 0 |
Taurolithocholic acid | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N | 0 |
Temocapril | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O | 0 |