title
stringlengths 5
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| isomeric_smiles
stringlengths 44
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| labels
int64 0
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|---|---|---|
(3R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,5,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione | CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C3CCCC4=CC=CC=C34 | 0 |
(2R)-3-[(4a,8,12a,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-5,6-dihydro-4H-benzo[a]anthracen-6a-yl)sulfanyl]-2-acetamidopropanoic acid | C1=C(NC=N1)C[C@@H](C(=O)O)NCCN[C@@H](CCCN=C(N)N)C(=O)O | 0 |
Androsterone sulfate | C1[C@H]2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2[C@@H]6[C@]1(C7=CC=CC=C7N6)O | 0 |
Paxilline | CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N | 0 |
2-Hydroxyestrone | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1O)C)O)F)C | 0 |
Thalmine | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O | 0 |
Tiliacorine | CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)N | 0 |
Glutathione episulfonium ion | C[C@]1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O | 0 |
(3beta,24S,24'S)-fucosterol epoxide | C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4 | 0 |
7-cyano-2,3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1H-1,4-benzodiazepine | C([C@@H]1[C@H]([C@@H]([C@](O1)(COC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O)O)O)O)O)O)O | 0 |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)O)O)O)N | 0 |
1-Acetylaspidoalbidine | CC[C@H](C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C | 0 |
PR Toxin | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4O)O)C | 0 |
Histidyllysine | C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CN | 0 |
[[(2R,3S,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)N | 0 |
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one | 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(CC[C@@H](C4)O)C)C | 0 |
Daphnin | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O | 0 |
Kojibiose | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)O)N | 0 |
Cholesterol Formate | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O | 0 |
11beta-Hydroxytestosterone | C[C@@H]1[C@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)N(CCCCNC(=O)C3=C(C(=CC=C3)O)O)CCCNC(=O)C4=C(C(=CC=C4)O)O | 0 |
Cardanolide | C([C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)N)O)O)O)O | 0 |
N-Phthaloyl-L-glutamic acid | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O | 0 |
Dithymidine phosphate | 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](C4)O)C)C | 0 |
pentanoic acid [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)O)NC5=C4C=CC(=C5)OC)O | 0 |
Milnacipran Hydrochloride | COC1=CC2=C(C=CN=C2C=C1)C(=O)CC[C@@H]3CCNC[C@@H]3C=C | 0 |
3-Epimacronine | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC | 0 |
Tsuduranine | CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O | 0 |
Beta-Amyrin | CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl | 0 |
Isoflupredone | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C | 0 |
Val-Arg | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N | 0 |
Centarol | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C | 0 |
24-Norcholesterol | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CN)C | 0 |
Nordeoxycholic acid | CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C | 0 |
12a-Hydroxyrotenone | CC1=C(OC(=O)O1)COC(=O)[C@H]2C(S[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](C4=CC=CC=C4)N)(C)C | 0 |
Butopamine | C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C | 0 |
Deamino-alpha-neuraminic acid | C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 | 0 |
2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N | 0 |
19-Hydroxytestosterone | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | 0 |
1-Octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine | C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)O | 0 |
Glycyl-histidyl-arginine | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C | 0 |
Pregna-5,16,20-triene-3beta,20-diol diacetate | C[C@@]12CC[C@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6 | 0 |
Cefaloram | 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)COC | 0 |
Clostebol | C1=CC=C2C(=C1)C(=CN2)C[C@H]3C4=NC5=CC=CC=C5C(=O)N4C6=CC=CC=C6C(=O)N3 | 0 |
Oxetanocin A | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O | 0 |
5'-(N-Methylcarboxamido)-N(6)-benzyladenosine | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O | 0 |
5-O-phosphono-alpha-D-ribofuranose | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)OC)C(=O)OC | 0 |
Lychnostatin 2 | COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O | 0 |
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)F)N)CO)O | 0 |
Prednisolone phosphate | CO[C@@H]1[C@@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O | 0 |
Tiquizium bromide | COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N | 0 |
alpha-Amyrin | CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5 | 0 |
Dromostanolone Propionate | C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)Cl)O | 0 |
13,14-Dihydro-PGE1 | CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)[C@]5(CCC(=O)N([C@@H]5CC4)C)C | 0 |
5alpha-Androstane-3beta,7alpha,17beta-triol | CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | 0 |
Aspoxicillin | C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O | 0 |
Evodiamine | C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C | 0 |
Royleanone | CCNNC(=O)[C@H]1[C@@H]([C@H](C2=CC3=C(C=C2[C@H]1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO | 0 |
Ponalactone A | CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)[C@H]5[C@H](O5)[C@@H]([C@H]3O)O | 0 |
Geissoschizoline | C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N | 0 |
Cycleanine | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
5-O-(1-carboxyvinyl)-3-phosphoshikimic acid | CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O | 0 |
Epoxypregn-4-ene-3,20-dione, (11beta,12beta)- | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C | 0 |
A-Nor-5alpha-cholestan-2-one | CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O | 0 |
Alangimarckine | C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Coleone A | CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl | 0 |
Acromelic acid A | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 | 0 |
D-ribosylnicotinic acid | C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O | 0 |
Desoxymethyltestosterone | CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1 | 0 |
Pregna-4,17(20)-dien-21-oicacid,16beta-hydroxy-3,11-dioxo-,gamma-lactone | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O | 0 |
Levanbiose | C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O | 0 |
Medroxyprogesterone | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)COC(=O)N | 0 |
Androstenediol | C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N | 0 |
Androstanolone | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)OP(=O)(O)O)N | 0 |
Copper Gluconate | C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54 | 0 |
Androsta-4,6-diene-3,17-dione | CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)O | 0 |
Clopamide | 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 | 0 |
Cladribine | CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C | 0 |
Epsilon-pyrromycinone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CN=CN4)CC=C5[C@@]3(CC[C@@H](C5)O)C | 0 |
Diprenorphine | C[C@@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)O)C)[C@@]4([C@@H]1C[C@H](CC4)O)C | 0 |
Kadsurenone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)O)C)O | 0 |
(S)-Nitrendipine | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@H](C=O)O)[C@H]([C@@H](CO)O)O)O)O)O)O | 0 |
Dendrobine | CCC(=O)O[C@H]1CCC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Liothyronine | C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)NC(=O)O | 0 |
Atractylenolide III | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CF)C)O | 0 |
Deflazacort | C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O | 0 |
Mukaadial | CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=C[C@@H]([C@H]3O)O | 0 |
Mannose-6-phosphate | C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl | 0 |
N-((2S,3R,4S,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl)acetamide | [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O | 0 |
Testosterone Undecanoate | CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C | 0 |
Kasugamycin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C | 0 |
L-sorbose 1-phosphate | C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O | 0 |
4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C | 0 |
Adenosine Phosphate Disodium | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC | 0 |
Carbenicillin | C[C@H]1CC[C@]2([C@H](C1=C)CC=C([C@@]2(C=O)O)C=O)C | 0 |
Levofloxacin | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C | 0 |
L-Histidine, N-(N(2)-glycyl-L-lysyl)- | CC1=CC[C@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C | 0 |
Merulidial | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@H]2C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)C)O)O | 0 |
6-O-phosphono-alpha-D-glucopyranose | CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 | 0 |
dTDP-4-dehydro-6-deoxy-L-mannose | CCO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4C1(CCN2CC3=CCO5)C7=CC=CC=C76 | 0 |
Subsets and Splits