title
stringlengths 4
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| isomeric_smiles
stringlengths 5
503
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|---|---|
Ivalin | C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O |
Testosterone Undecanoate | CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
2',3'-Dideoxyuridine | C1C[C@@H](O[C@@H]1CO)N2C=CC(=O)NC2=O |
2',5'-Dideoxyadenosine | C[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O |
Kasugamycin | C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)O)N)N=C(C(=O)O)N |
5-Bromo-4-chloro-3-indolyl beta-galactoside | C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br |
Pentagalloylglucose | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
Nojirimycin | C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O |
Fructose-1-phosphate | C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O |
N-Acetylserine | CC(=O)N[C@@H](CO)C(=O)O |
gamma-Glutamyl-lysine | C(CCN)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
Aristeromycin | C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO |
2',3'-Dideoxyadenosine triphosphate | C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N |
Omacetaxine | COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5 |
2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid | 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 |
(+)-Conduritol B | C1=C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O |
Dihydrobetulinic acid | CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O |
Ephedrine Hydrochloride | C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.Cl |
Mefloquine Hydrochloride | C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O.Cl |
Pipecuronium Bromide | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C.[Br-].[Br-] |
Oxiglutatione | C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N |
Baccatin III | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C |
beta-L-fucose 1-phosphate | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O |
Secoisolariciresinol | COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O |
Psychotrine | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC |
IdCTP | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
Kaurane | C[C@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCCC4(C)C)C |
Triciribine | CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N |
4-Nitrobenzylthioinosine | C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-] |
Triptonide | CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C |
Diprogulic Acid | CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O)C |
Gallium Citrate Ga-67 | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[67Ga+3] |
Taleranol | C[C@H]1CCC[C@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
Narasin | CC[C@H]([C@H]1[C@H](C[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C)C(=O)O |
Betamethasone Sodium 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.[Na+].[Na+] |
Sinefungin | 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 |
Iopamidol | C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O |
Pirmenol | C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C |
7alpha-Hydroxydehydroepiandrosterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O |
N-Acetyl-D-penicillamine | CC(=O)N[C@@H](C(=O)O)C(C)(C)S |
alpha-D-glucose-1-phosphate | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O |
cephalosporin C | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O |
7alpha-Hydroxytestosterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)O |
7alpha-Hydroxyandrost-4-ene-3,17-dione | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O |
6beta-Hydroxytestosterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O |
6beta-Hydroxyandrostenedione | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H](C4=CC(=O)CC[C@]34C)O |
16alpha-Hydroxytestosterone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C |
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal | C([C@H]([C@@H]([C@@H](C=O)O)O)O)O |
Tetrahydrocorticosterone | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O |
4,5beta-Dihydrocortisone | C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C |
Tetrahydrodeoxycortisol | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O |
Cordycepin triphosphate | C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC |
Cedrol | C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O |
Tomatidine | C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 |
Norvinisterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=CC(=O)CC[C@H]34 |
Norgesterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4 |
d-Camphorsulfonic acid | CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C |
Lenampicillin | CC1=C(OC(=O)O1)COC(=O)[C@H]2C(S[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](C4=CC=CC=C4)N)(C)C |
Aloxistatin | CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C |
beta-Artesunate | 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(=O)CCC(=O)O)C |
Epicriptine | CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O |
Didrovaltrate | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C |
Dacisteine | CC(=O)N[C@@H](CSC(=O)C)C(=O)O |
Acevaltrate | CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C |
Eseridine | C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C |
Verbenone, (+)- | CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C |
Solanidine | C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C |
Lathosterol | C[C@H](CCCC(C)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 |
Reserpic acid | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)O)NC5=C4C=CC(=C5)OC)O |
Viquidil | COC1=CC2=C(C=CN=C2C=C1)C(=O)CC[C@@H]3CCNC[C@@H]3C=C |
Ceftezole | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4 |
Clobenoside | CCCO[C@@H]1[C@H](C(O[C@@H]1[C@@H](COCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)OCC)O |
Tretoquinolum | COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O |
Ecabet | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)O |
Levofenfluramine | CCN[C@H](C)CC1=CC(=CC=C1)C(F)(F)F |
Bicozamycin | C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O |
Dexverapamil | CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC |
Milnacipran | CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2 |
Esreboxetine | CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3 |
Levodropropizine | C1CN(CCN1C[C@@H](CO)O)C2=CC=CC=C2 |
Flomoxef | CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F |
Faropenem | C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)O)O |
Nemorubicin | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCO[C@@H](C6)OC)O |
Giracodazole | C1=C(NC(=N1)N)[C@@H]([C@H](CN)Cl)O |
Dexloxiglumide | CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl |
Goralatide | CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O |
Terikalant | COC1=C(C=C(C=C1)C2CCN(CC2)CC[C@H]3CCOC4=CC=CC=C34)OC |
Pidotimod | C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O |
Telmesteine | CCOC(=O)N1CSC[C@H]1C(=O)O |
Pazufloxacin | C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O |
Iomazenil (123I) | CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3[123I])C |
Bisorcic | CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C |
Repaglinide | CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O |
Lubeluzole | CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3 |
Fradafiban | C1[C@H](C(=O)N[C@@H]1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O |
Bergenin | COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O |
Epidihydrocholesterin | C[C@H](CCCC(C)C)[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 |
Methamphetamine Hydrochloride | C[C@@H](CC1=CC=CC=C1)NC.Cl |
N-Acetyl-L-proline | CC(=O)N1CCC[C@H]1C(=O)O |