title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Dydrogesterone
|
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C
|
Fluocortolone
|
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)CO)C)O)C)F
|
D-Tryptophan
|
C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N
|
(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
|
C1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
|
Cianidanol
|
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
|
L-Homoarginine
|
C(CCN=C(N)N)C[C@@H](C(=O)O)N
|
6-diazo-5-oxo-L-norleucine
|
C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N
|
Ethynodiol diacetate
|
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C
|
Calcium Gluconate
|
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]
|
Ephedrine
|
C[C@@H]([C@@H](C1=CC=CC=C1)O)NC
|
3,5-Diiodo-L-tyrosine
|
C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N
|
3-Methoxy-L-tyrosine
|
COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O
|
Muscarine
|
C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O
|
Chlormadinone acetate
|
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C
|
Potassium sodium tartrate
|
[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[K+]
|
Dexamethasone phosphate
|
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C
|
Estradiol Cypionate
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
|
Monocrotaline
|
C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
|
Testosterone Enanthate
|
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
|
5-Fluorouridine
|
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F
|
Azacitidine
|
C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
|
6-Methylmercaptopurine riboside
|
CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
|
Fluocinonide
|
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C
|
(4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
|
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7C4N2C(=O)CC7OCC=C6C5)OC
|
Galantamine
|
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
|
2-[4-[(3R,5R,10R,12S,13R)-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]pentylamino]acetic acid
|
CC(CCCNCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@]3(CC[C@H](C4)O)C)O)C
|
Androisoxazole
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=CON=C5C4)C
|
Nandrolone Decanoate
|
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C
|
Methysergide
|
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
|
Bucladesine
|
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC
|
Thymidine-5'-phosphate
|
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
|
Citrulline
|
C(C[C@@H](C(=O)O)N)CNC(=O)N
|
Betamethasone
|
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
|
Fluorometholone
|
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O
|
Cyproterone acetate
|
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C
|
Lithocholic acid
|
C[C@H](CCC(=O)O)[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
|
Nandrolone
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34
|
9-Fluoro-17-methyl-11-oxotestosterone
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C)F
|
beta-ERYTHROIDINE
|
CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4
|
Jervine
|
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]5C(=O)C4=C3C)C)O)C)NC1
|
Propoxyphene
|
CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C
|
Enoxolone
|
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
|
Hopane
|
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
|
Chenodiol
|
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
|
Glycocholic acid
|
C[C@H](CCC(=O)NCC(=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
|
Isocorydine
|
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
|
Boldine
|
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
|
Eleutherin
|
C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
|
Retronecine
|
C1CN2CC=C([C@@H]2[C@@H]1O)CO
|
Epitestosterone
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C
|
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
|
Byakangelicin
|
CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
|
Phosphoadenosine phosphosulfate
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
|
Emetine
|
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
|
Cytisine
|
C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
|
Bicuculline
|
CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
|
Adenosine-5'-phosphosulfate
|
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)O)N
|
Kainic acid
|
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
|
1,6-di-O-phosphono-beta-D-fructofuranose
|
C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
|
Phenylpropanolamine
|
C[C@@H]([C@@H](C1=CC=CC=C1)O)N
|
Oleanolic Acid
|
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
|
3,14-Dihydroxycarda-5,20(22)-dienolide
|
C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O
|
Dihydroergotamine
|
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
|
(3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
|
Abietic acid
|
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
|
Estriol succinate
|
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O
|
Podofilox
|
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
|
Hesperidin
|
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
|
Medroxyprogesterone
|
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
|
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
|
Androstenediol
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C
|
Androstanolone
|
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
|
beta-Cadinene
|
CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C
|
Unii-lnb9ycj9F9
|
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
|
Gluconic Acid
|
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
|
Copper Gluconate
|
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2]
|
D-(+)-Cellobiose
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
|
Methamphetamine
|
C[C@@H](CC1=CC=CC=C1)NC
|
Levocarnitine
|
C[N+](C)(C)C[C@@H](CC(=O)[O-])O
|
(3-Carboxy-2-(R)-hydroxy-propyl)-trimethyl-ammonium
|
C[N+](C)(C)C[C@@H](CC(=O)O)O
|
6-Aminopenicillanic acid
|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
|
Linamarin
|
CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
|
18-Hydroxycorticosterone
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O
|
Formestane
|
C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
|
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
|
Isothebaine
|
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
|
5beta-Dihydrotestosterone
|
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
|
Lactulose
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
|
Anatabine
|
C1C=CCN[C@@H]1C2=CN=CC=C2
|
6-O-beta-D-Galactopyranosyl-D-galactose
|
C([C@@H]1[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)O
|
Megestrol Acetate
|
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
|
Algestone
|
CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
|
17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C
|
3-hydroxy-L-kynurenine
|
C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)O)N
|
Toyocamycin
|
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N
|
Galactitol
|
C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
|
(r)-Mandelic acid
|
C1=CC=C(C=C1)[C@H](C(=O)O)O
|
Acetylcysteine
|
CC(=O)N[C@@H](CS)C(=O)O
|
Chorismic acid
|
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
|
Bulbocapnine
|
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3
|
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