title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Cortivazol | C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C |
Arginine Hydrochloride | C(C[C@@H](C(=O)O)N)CN=C(N)N.Cl |
Fluperolone acetate | C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O)OC(=O)C |
Dexfenfluramine | CCN[C@@H](C)CC1=CC(=CC=C1)C(F)(F)F |
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal | C([C@H]([C@H]([C@@H](C=O)O)O)O)O |
Trenbolone Acetate | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C |
Dexamisole | C1CSC2=N[C@@H](CN21)C3=CC=CC=C3 |
Edoxudine | CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O |
Krypton, Kr-81m | [81Kr] |
Edcme | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OCC(=O)O |
16alpha-Bromo-17beta-estradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)Br)CCC4=C3C=CC(=C4)O |
Methylestradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C3C=CC(=C4)O |
2-Methoxyestradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O |
Estradiol-3-sulfate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O |
16-Ketoestradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2O)CCC4=C3C=CC(=C4)O |
15alpha-Hydroxyestradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@@H]2O)O)CCC4=C3C=CC(=C4)O |
17-beta-Estradiol glucuronide | C[C@]12CCC3C(C1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O |
2-Hydroxy-3-deoxyestradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=C(C=C4)O |
Estradiol 17-sulfate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)O |
17-Beta-Estradiol-3,17-beta-sulfate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O |
Bothermon | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C |
Cytidine 3'-monophosphate | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O |
17-alpha-Estradiol-3-glucuronide | C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
N-Acetyl-L-valine | CC(C)[C@@H](C(=O)O)NC(=O)C |
11beta-Chloromethylestradiol | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)CCl |
Linalool, (+)- | CC(=CCC[C@@](C)(C=C)O)C |
Reserpiline | C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC |
N-Acetyl-L-arginine | CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
3,5-Dibromo-L-tyrosine | C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N |
Cystine | C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N |
Pinocembrin | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
nicotine-1'-N-oxide | C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-] |
(R)-beta-bisabolene | CC1=CC[C@@H](CC1)C(=C)CCC=C(C)C |
(S)-lavandulol | CC(=CC[C@H](CO)C(=C)C)C |
Djenkolic acid | C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N |
12a-Hydroxyrotenone | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC |
Actinidine | C[C@H]1CCC2=C1C=NC=C2C |
N-Acetyl-L-tyrosine | CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O |
Nebularine | C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Butopamine | C[C@H](CCC1=CC=C(C=C1)O)NC[C@@H](C2=CC=C(C=C2)O)O |
Alfatradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O |
Ethinylestradiol-3-sulfate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O |
Estradiol-17-phenylpropionate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O |
4-Methoxyestradiol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O |
Turisteron | CC(C)S(=O)(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@]4(C#C)O)C |
Maduramicin | C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]6[C@@H]([C@H]([C@@H]([C@](O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)O[C@@H]7C[C@@H]([C@H]([C@@H](O7)C)OC)OC)(C)O)C.N |
Cefpimizole | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-] |
Tropanserin | CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C |
Fludeoxyglucose F-18 | C([C@H]([C@H]([C@@H]([C@H](C=O)[18F])O)O)O)O |
Sertraline | CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl |
Silandrone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C)CCC4=CC(=O)CC[C@]34C |
Testosterone ketolaurate | CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
Meclorisone dibutyrate | CCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)Cl)C)C)OC(=O)CCC |
L-Glutamic acid 5-methyl ester | COC(=O)CC[C@@H](C(=O)O)N |
Tocofibrate | CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)C |
Arbekacin | C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N |
Technetium Tc 99m succimer | C(C(C(=O)O)S)(C(=O)O)S.[99Tc] |
Selfotel | C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O |
Epristeride | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=C4)C(=O)O)C |
Glutaurine | C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N |
Brovincamine | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)Br |
Cicloxilic acid | C1CC[C@@]([C@H](C1)C(=O)O)(C2=CC=CC=C2)O |
Schizandrol B | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3 |
Nomegestrol | CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@H]4C1=CC(=O)CC4 |
Artemisinin | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C |
Phosphoserine | C([C@@H](C(=O)O)N)OP(=O)(O)O |
Brinzolamide | CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC |
Mesulergine | CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C |
Dienogest | C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O |
Flunoxaprofen | C[C@@H](C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)C(=O)O |
Drospirenone | C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C |
Artemether | C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C |
Hydrocortisone Aceponate | CCC(=O)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)C(=O)COC(=O)C |
Trimegestone | C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C)O |
Epiestriol | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O |
Cifostodine | C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O |
Cefaloram | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O |
Clostebol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl |
Oxabolone cipionate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C(C(=O)CC[C@H]35)O |
4-Hydroxy-L-proline | C1[C@H](NCC1O)C(=O)O |
(2S)-2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid | C(CSSCCC(C(=O)O)N)[C@@H](C(=O)O)N |
D-threonine | C[C@@H]([C@H](C(=O)O)N)O |
Fructose-6-phosphate | C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O |
Lysine Hydrochloride | C(CCN)C[C@@H](C(=O)O)N.Cl |
(S)-2-Amino-4-methylpentanamide | CC(C)C[C@@H](C(=O)N)N |
(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol | C1=CC(=CC=C1[C@H]([C@@H](CO)N)O)[N+](=O)[O-] |
D-(-)-alpha-Phenylglycine | C1=CC=C(C=C1)[C@H](C(=O)O)N |
L-Tyrosine ethyl ester | CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N |
Leucyltyrosine | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N |
Tyrosyltyrosine | C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N)O |
Methyl L-tyrosinate | COC(=O)[C@H](CC1=CC=C(C=C1)O)N |
Leucyl-glycyl-glycine | CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N |
N-Acetyl-L-leucine | CC(C)C[C@@H](C(=O)O)NC(=O)C |
N-Acetyl-L-glutamic acid | CC(=O)N[C@@H](CCC(=O)O)C(=O)O |
N(6)-Formyl-L-lysine | C(CCNC=O)C[C@@H](C(=O)O)N |
(+)-Isomenthone | C[C@@H]1CC[C@@H](C(=O)C1)C(C)C |
D-Arginine | C(C[C@H](C(=O)O)N)CN=C(N)N |
D-serine | C([C@H](C(=O)O)N)O |
D-alanine | C[C@H](C(=O)O)N |
D-ornithine | C(C[C@H](C(=O)O)N)CN |
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