title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
alpha-D-glucose-1-phosphate
|
C1CCC(CC1)[C@H](C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O
| 0 |
cephalosporin C
|
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OS(=O)(=O)O)C(=O)O
| 0 |
7alpha-Hydroxytestosterone
|
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C
| 0 |
Sertraline
|
C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O
| 0 |
BENZO(a)PYRENE-9,10-DIOL, 9,10-DIHYDRO-(Z)-
|
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)N
| 0 |
Asebotoxin II
|
CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O
| 0 |
Callicarpone
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2]
| 0 |
Oenin
|
C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4)OC)OC)Cl)O
| 0 |
17alpha-Methyl-6,7-dehydrotestosterone
|
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN)C(=O)SCC2=CC=CC=C2.Cl
| 0 |
Methylclostebol
|
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC
| 0 |
Epoxideoxycorticosterone acetate
|
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)O)C)CO
| 0 |
Auricularine
|
COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O
| 0 |
Isoscoparin
|
C1=CC(=CN=C1)CO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
| 0 |
(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
|
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
| 0 |
Ma'ilione
|
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O
| 0 |
Zebularine
|
COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)O)C2=CC5=C1OCO5
| 0 |
D-Glycero-D-mannopyranose-7-phosphate
|
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
| 0 |
5-Methylcytidine 5'-monophosphate
|
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
| 0 |
Bleekerine
|
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OC
| 0 |
Indican
|
CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC(=C(C=C4C=C3)OC)OC)CC(=O)O
| 0 |
DIMBOA glucoside
|
C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)N)O)OP(=O)(O)O
| 0 |
Coronarian
|
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CN
| 0 |
Cucumopine
|
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N
| 0 |
Isotan B
|
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)O
| 0 |
Acremoauxin A
|
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)O
| 0 |
11-Ketoandrosterone
|
COC1=C(C=C2C(=C1)C=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
| 0 |
16alpha-Hydroxydehydroepiandrosterone
|
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC
| 0 |
Colpormon
|
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
| 0 |
Bolasterone
|
CC(C)C[C@@H]([C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)[C@H]([C@H]([C@H](CC(=O)O)N)O)O
| 0 |
(+)-Prosopinine
|
CC[C@H](CC[C@@H](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)C(C)C
| 0 |
Triptolide
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O
| 0 |
Quinaprilat
|
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C
| 0 |
Ramosetron hydrochloride
|
C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)O)C(=O)O
| 0 |
Ramosetron
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O)N
| 0 |
Solanidine
|
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
| 0 |
4-CDP-2-C-methyl-D-erythritol 2-phosphate
|
C[C@@H]1[C@H](OC(=O)[C@H]1N=CC2=CC=C(N2[C@H]3[C@@H]([C@H](OC3=O)C)C)CO)C
| 0 |
Cycloeudesmol
|
C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C
| 0 |
1,2,3,4,4a,5,6,11,12,12a-Decahydro-8-methoxy-12a-methyl-1-chrysenol
|
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO
| 0 |
17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one
|
C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
| 0 |
Yersiniabactin
|
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 0 |
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-
|
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O
| 0 |
Pulmatin
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C
| 0 |
Isocromadurine
|
C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N
| 0 |
Aurantio-obtusin beta-D-glucoside
|
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
| 0 |
Alkannin beta,beta-dimethylacrylate
|
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC
| 0 |
theta-Cypermethrin
|
CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C3=CC(=C(C=C3)OC)OC
| 0 |
Lyngbyatoxin a
|
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5)O)C)C
| 0 |
Fluazifop-P
|
CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O
| 0 |
Pregnenolone sulfate
|
C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O
| 0 |
Gigantenone
|
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O
| 0 |
2,6-di-O-phosphono-beta-D-fructofuranose
|
C[C@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H](C3=C(C(=O)C[C@H]13)C)O
| 0 |
Pyridinoline
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O
| 0 |
2alpha-Methyl-5alpha-androstane-3beta,17beta-diol
|
C[C@H]1[C@@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
| 0 |
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one
|
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O
| 0 |
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol
|
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O
| 0 |
Lysyllysyllysine
|
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
| 0 |
Prostaglandin h2
|
[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 |
alpha-Ribazole-5'-phosphate
|
CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
| 0 |
L-Tyrosine, N-((1Z)-1-methyl-3-oxo-3-phenyl-1-propenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-
|
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O
| 0 |
Pseudolycorine
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)NC(=O)C)CO)CO)O)O
| 0 |
alpha-Cyclocostunolide
|
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
| 0 |
Naringenin
|
COC(=O)COC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
| 0 |
CDP-glycerol
|
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C(F)(F)F)C)OC(=O)C
| 0 |
2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine
|
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
| 0 |
11-Deoxytetrodotoxin
|
C1=C[C@@H](O[C@@H]([C@H]1NC(=O)C[C@H](CCN=C(N)N)N)C(=O)O)N2C=CC(=NC2=O)N
| 0 |
S-(2-Chloroacetyl)glutathione
|
C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O
| 0 |
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid
|
C[C@H](CN1CCCC1)C(=O)C2=CC=C(C=C2)C(F)(F)F.Cl
| 0 |
Pantothenoylcysteine
|
CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
| 0 |
Phorbol 13-butanoate
|
C([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O
| 0 |
L-Iduronate 2-sulfate
|
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
| 0 |
Ohioensin-A
|
CC1=CC(=C(C(=C1C(=O)O[C@@H]2C[C@]3(C2=C([C@H]([C@H]4[C@@H]3CC(C4)(C)C)O)CO)C)O)O)O
| 0 |
1D-myo-inositol 1,4-bisphosphate
|
C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5
| 0 |
Cholesterol beta-epoxide
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)N)O)O)O
| 0 |
Ancitabine
|
CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 0 |
(3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione
|
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
| 0 |
Dodecyl-beta-D-maltoside
|
COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5
| 0 |
16-Hydroxyprogesterone
|
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O
| 0 |
Androst-16-ene
|
CC[C@@H]1C[C@@H]2C(=C[C@@H]3CCCC[C@@H]3[C@]2(C(=O)O1)C)C
| 0 |
HMBOA D-glucoside
|
C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C[C@@H](C(=O)O)N
| 0 |
5-O-Phosphono-Beta-D-Ribofuranose
|
CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O
| 0 |
Anthorine
|
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
| 0 |
Cammaconine
|
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4.Cl
| 0 |
[(1S,2S,4S,9R,10R)-14-Oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
|
C1=CC(=CC=C1CCCCNC[C@@H](C2=CC(=C(C=C2)O)O)O)O
| 0 |
Veatchine,15-deoxy-16,17-dihydro-15-oxo-, (16-beta,20S)-
|
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
| 0 |
N-Demethyldiltiazem
|
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl
| 0 |
Dydrogesterone
|
C[C@H]1[C@@H]2C[C@@H]([C@@]3([C@@H]2[C@H](O[C@H]1O3)OC)C)NCCC4=CC=CC=C4Cl
| 0 |
Fluocortolone
|
C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
| 0 |
Kadsurin A
|
CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
| 0 |
Balfourodine
|
C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
| 0 |
(4R,6R)-6-[2-[(1S,2S,8aR)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
|
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC
| 0 |
Ajugarin I
|
C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCCCN)C(=O)O)CC(=O)O
| 0 |
Duocarmycin B2
|
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3
| 0 |
1-Octadecanoyl-2-acetyl-sn-glycero-3-phosphocholine
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CS)O)C)O
| 0 |
Montanin A
|
C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C[C@H](C3=COC=C3)O)C=O)CC[C@H]([C@]2(C)O)O)C)OC(=O)C
| 0 |
(17R,18S)-5,7-Dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
|
CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4OC(=O)CC)C
| 0 |
27-Hydroxycholesterol
|
CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C
| 0 |
9-beta-D-Xylofuranosyladenine
|
C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C
| 0 |
(S)-Norlaudanosoline
|
CC(=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 |
Acetaminophen glucuronide
|
C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
| 0 |
2alpha-Methyl-19-nortestosterone
|
C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)[C@@](C(=O)O3)(C)O
| 0 |
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