title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Dexamethasone
|
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
|
Hydrocortisone Acetate
|
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
|
Cortisone Acetate
|
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
|
Mitomycin
|
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N
|
Corticosterone
|
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)C)O
|
Hydrocortisone
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
|
Prednisolone
|
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
|
Estriol
|
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
|
Estradiol
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
|
Lysergide
|
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
|
Reserpine
|
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
|
Cephaloridine
|
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4
|
D-ribofuranose
|
C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O
|
Sorbitol
|
C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
|
Thymidine
|
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
|
Floxuridine
|
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O
|
D-Glucose
|
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
|
(+)-Isoproterenol
|
CC(C)NC[C@H](C1=CC(=C(C=C1)O)O)O
|
Hydroxyproline
|
C1[C@H](CN[C@@H]1C(=O)O)O
|
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol
|
C1=CC(=C(C=C1[C@@H](CN)O)O)O
|
Epinephrine Bitartrate
|
CNC[C@@H](C1=CC(=C(C=C1)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
|
Epinephrine
|
CNC[C@@H](C1=CC(=C(C=C1)O)O)O
|
Levothyroxine
|
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N
|
Dextroamphetamine
|
C[C@@H](CC1=CC=CC=C1)N
|
Norethindrone Acetate
|
CC(=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#C
|
Spironolactone
|
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
|
Prednisolone Acetate
|
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
|
Aldosterone
|
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)C=O)O
|
Pentolinium Tartrate
|
C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O
|
Penicillamine
|
CC(C)([C@H](C(=O)O)N)S
|
Lynestrenol
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
|
Norethandrolone
|
CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O
|
Cysteine
|
C([C@@H](C(=O)O)N)S
|
Tetrahydrocortisol
|
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O
|
Prednisone
|
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
|
Tetrahydrocortisone
|
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
|
Estrone
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
|
Paramethasone
|
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@]1(C(=O)CO)O)C)O)C)F
|
Fluprednisolone
|
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O
|
Methylprednisolone Acetate
|
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O
|
Oxandrolone
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C
|
Androsterone
|
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
|
Etiocholanolone
|
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
|
Prasterone
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
|
3-Deoxyestrone
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34
|
NADPH
|
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
|
Triphosphopyridine nucleotide
|
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
|
NADP nicotinamide-adenine-dinucleotide phosphate
|
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
|
17-Deoxyestradiol
|
C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O
|
Nadide
|
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
|
Nicotinamide-Adenine-Dinucleotide
|
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
|
6-Azauridine
|
C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
|
Penicillin G
|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
|
Idoxuridine
|
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O
|
Metaraminol
|
C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N
|
Pilocarpine Hydrochloride
|
CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C.Cl
|
Pilocarpine
|
CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C
|
Liothyronine
|
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O
|
Cantharidin
|
C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3
|
Alanine
|
C[C@@H](C(=O)O)N
|
Serine
|
C([C@@H](C(=O)O)N)O
|
Desoxycorticosterone Acetate
|
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
|
Quinaglute
|
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O
|
Adenosine-5'-triphosphate
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
|
Glucose 6-phosphate
|
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O
|
Chloramphenicol
|
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
|
Aspartic Acid
|
C([C@@H](C(=O)O)N)C(=O)O
|
Glutamine
|
C(CC(=O)N)[C@@H](C(=O)O)N
|
Lysine
|
C(CCN)C[C@@H](C(=O)O)N
|
Vincristine
|
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
|
Physostigmine
|
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
|
D-(-)-Fructose
|
C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
|
Sucrose
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
|
Ethinyl Estradiol
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
|
Progesterone
|
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
|
Testosterone Propionate
|
CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
|
Cholesterol
|
C[C@H](CCCC(C)C)[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
|
Tubocurarine
|
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
|
Apomorphine
|
CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O
|
Methyltestosterone
|
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
|
Drostanolone
|
C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C
|
Testosterone
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
|
Puromycin aminonucleoside
|
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O
|
Adenosine-5'-diphosphate
|
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
|
Cephalothin
|
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
|
Alpha-d-xylopyranose
|
C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
|
Uridine
|
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
|
Uridine Monophosphate
|
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
|
Uridine-5'-diphosphate
|
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
|
Kanamycin
|
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
|
(2s)-2,5,7,8-Tetramethyl-2-[(4r,8s)-4,8,12-trimethyltridecyl]-3,4-dihydro-2h-chromen-6-ol
|
CC1=C(C2=C(CC[C@](O2)(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C
|
5-Bromo-2'-deoxyuridine
|
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O
|
D-Galactose
|
C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O
|
Phenylephrine
|
CNC[C@@H](C1=CC(=CC=C1)O)O
|
Levodopa
|
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
|
Tyrosine
|
C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
|
Mazipredone
|
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CN4CCN(CC4)C)O)CCC5=CC(=O)C=C[C@]35C)O
|
Veratramine
|
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
|
Phlorizin
|
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
|
Adenosine cyclic phosphate
|
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.