title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Allotetrahydrocorticosterone
|
CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3
| 0 |
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one
|
C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O
| 0 |
Chaparrinone
|
C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4
| 0 |
(-)-Catechin
|
CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C
| 0 |
Clevudine
|
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N
| 0 |
7alpha-Hydroxydehydrocostus lactone
|
C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
| 0 |
Grosheimin
|
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 |
Auriculoside
|
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO
| 0 |
Betagarin
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)O
| 0 |
Mdz-glucuronide
|
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C4[C@@]3(CC[C@@H](C4)O)C)C
| 0 |
Cinmethylin
|
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3
| 0 |
[(4R,6S)-4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
| 0 |
2,6-diamino-2,6-dideoxy-beta-L-idopyranose
|
C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C3N2C(=O)N)O)O
| 0 |
Lysergic acid
|
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O
| 0 |
Podofilox
|
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=O)C
| 0 |
Obtusifolin 2-glucoside
|
C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O
| 0 |
Phalaenopsine T
|
C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O
| 0 |
(R)-Indenestrol A
|
C1=CC(=CC=C1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CBr
| 0 |
Asperlicin D
|
C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@H](O2)O)O)O)C(=O)O
| 0 |
(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O)CO)O)O
| 0 |
Diphenhydramine N-glucuronide
|
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)NCCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N
| 0 |
Thaxtomin A
|
CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O
| 0 |
3-Oxoglycyrrhetinic acid
|
CN1C=NC(=C1C[C@@H](C(=O)O)N)SSC2=C(N(C=N2)C)C[C@@H](C(=O)O)N
| 0 |
gamma-Glutamylphenylalanine
|
C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N
| 0 |
Nandrolone furylpropionate
|
CN1C(=O)[C@@]2(CC3=CC=C[C@@H]([C@H]3N2C(=O)[C@@]1(CO)SC)O)SC
| 0 |
Thiobinupharidine
|
C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C
| 0 |
Homaline
|
CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
| 0 |
2-Deoxystreptidine
|
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 |
(2S,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
|
CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
| 0 |
2',3'-Cyclic UMP
|
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
| 0 |
beta-D-Mannopyranose
|
CC(=O)O[C@H]1C[C@H]2[C@@]3(C[C@H]4[C@H](C[C@]2(C1=C)O)C(=C)C(=O)O4)CO3
| 0 |
beta-D-Fucose
|
C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O
| 0 |
1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside
|
CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
| 0 |
N-{[2-({[1-(4-Carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine
|
CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C
| 0 |
Jolkinolide A
|
C1=CC(=C2C3=C1[C@@H]4[C@@H]5[C@@H](O5)C(=O)C6=C(C=CC(=C46)[C@@H]3[C@@H]7[C@H](C2=O)O7)O)O
| 0 |
2-[[(2R)-3-hexadecoxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
|
CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O)C
| 0 |
Pisiferic acid
|
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C
| 0 |
Hydroxyisopatchoulenone
|
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
| 0 |
Lubimin
|
CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
| 0 |
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane
|
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
| 0 |
Hirsutic acid C
|
C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O
| 0 |
Mikanolide
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)F)C
| 0 |
Picrotin
|
C[C@H]1C[C@H]2[C@@H]3CC[C@]([C@]3(CC(=O)[C@@]2([C@@]4(C1=CC(=O)CC4)C)F)C)(C)O
| 0 |
Parthenin
|
CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O
| 0 |
Phaseollidin hydrate
|
CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C
| 0 |
2-Methoxyestrone
|
CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O
| 0 |
Pregnenolone carbonitrile
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)F)C
| 0 |
Pseudouridine
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)F)C
| 0 |
Vincamine
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CCl)O)CCC4=C3C=CC(=C4)O
| 0 |
Spectinomycin
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O
| 0 |
5alpha-Androstane-3alpha,17beta-diol
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O
| 0 |
2'-Deoxyadenosine 5'-triphosphate
|
C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@]4(C)O)C
| 0 |
Dronabinol
|
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCO4)C)O
| 0 |
Flumethasone
|
CCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O
| 0 |
Taurodehydrocholic acid
|
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O
| 0 |
Mitiglinide
|
C=CCC1=CC=C(C=C1)OC2=C(C3=C([C@@H]([C@@H](O3)CO)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)C(=C2)CC=C)O
| 0 |
20-Hydroxycholesterol
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C
| 0 |
N-[(3S,4R)-6-Cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-YL]-N-hydroxyacetamide
|
C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
| 0 |
Isofloridoside
|
COC1=CC=C(C=C1)[C@H]2[C@@H](O2)C3=CC=C(C=C3)[N+](=O)[O-]
| 0 |
7alpha,26-Dihydroxycholest-4-en-3-one
|
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C
| 0 |
4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside
|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C
| 0 |
4-Hydroxyhomopterocarpin
|
C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O
| 0 |
Descinolone
|
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
| 0 |
Naphthgeranine C
|
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O
| 0 |
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole
|
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4OC(=O)C)C)C
| 0 |
5-Methyl-2'-deoxycytidine
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O
| 0 |
6alpha-Methyl-21-desoxycortisol
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O
| 0 |
(4As,4br,8s,10ar,10bs,12as)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydronaphtho[2,1-f]quinolin-8-ol
|
CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O
| 0 |
Testosterone Cypionate
|
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
| 0 |
Sesamolinol
|
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
| 0 |
Knightinol
|
C1=CC(=CC=C1CC(C(=O)O)N)N(CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl
| 0 |
Plicatic acid
|
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)O)N
| 0 |
S-nitrosoglutathione
|
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
| 0 |
(R)-N-(1-Methyl-2-phenylethyl)adenosine
|
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N
| 0 |
alpha-Cypermethrin
|
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O
| 0 |
11beta-Hydroxyandrostenedione
|
CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O
| 0 |
Capaurine
|
C1[C@@H]([C@H](O[C@H]1N2C=NC3=CN=CN=C32)CO)O
| 0 |
Cinchonamine
|
C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O
| 0 |
(+)-Luguine
|
C[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O
| 0 |
Bortezomib
|
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[2H])[2H])[2H]
| 0 |
Guaiol acetate
|
COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
| 0 |
6beta-Fluorotestosterone propionate
|
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
| 0 |
9-Dehydroandrostenedione
|
CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1
| 0 |
16beta-Chloroandrost-4-ene-3,17-dione
|
CC1=CC[C@@H]2[C@@H]1[C@H]3[C@@H]([C@H](C[C@]2(C)OC(=O)C)OC(=O)C(C)C)[C@](C(=O)O3)(C)OC(=O)C
| 0 |
12-Methylpregna-4,9(11)-diene-3,20-dione, (12alpha)-
|
C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O
| 0 |
Clusianose
|
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)O
| 0 |
Nodakenin
|
C[C@H]1CC(=O)C2=C([C@@H]1O)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O
| 0 |
Fridamycin E
|
C[C@H]1CCC[C@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
| 0 |
Streptidine
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
| 0 |
beta-D-GALACTOPYRANOSE
|
C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
| 0 |
(-)-Argemonine
|
C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O
| 0 |
N-acetyl-beta-neuraminic acid
|
C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2[C@H]4CCC(=O)OC4)CCC5[C@@]3(CCCC5)C
| 0 |
1,7,8,9,10,10-Hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
|
C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO
| 0 |
Pterosin C
|
CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C
| 0 |
Yellamycin A
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O
| 0 |
8-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
|
CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27
| 0 |
D-Glycero-D-manno-heptose 7-phosphate
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CN)O)O)N
| 0 |
Carbocysteine-lysine
|
C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC
| 0 |
5-Fluoro-2'-deoxyuridine-5'-monophosphate
|
C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
| 0 |
Pregnenolone
|
C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O
| 0 |
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