title
stringlengths 4
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| isomeric_smiles
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|---|---|
Daurisoline | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC |
O-Desmethylquinidine | C=CC1CN2CCC1CC2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O |
Miglustat | CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O |
Swainsonine | C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O |
Cefotetan disodium | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+] |
Cefotetan | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O |
Lovastatin | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C |
Magnocurarine | C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C |
(R)-colchicine | CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
Rimcazole | C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42 |
Amorolfine hydrochloride | CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C.Cl |
Amorolfine | CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C |
Levocabastine hydrochloride | C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F.Cl |
Levocabastine | C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F |
Castanospermine | C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O |
Simvastatin | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C |
Remoxipride | CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC |
Quinpirole | CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3 |
Pravastatin | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O |
Cabergoline | CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C |
Zofenopril(1-) | C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3 |
Atomoxetine Hydrochloride | CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl |
Atomoxetine | CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2 |
Moexipril Hydrochloride | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC.Cl |
Quinapril Hydrochloride | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl |
Quinapril | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O |
Mifepristone | CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O |
Itraconazole | CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl |
[(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate | [C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
Gadopentetate Dimeglumine | CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3] |
Trospectomycin | CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O |
(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid | CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3 |
(-)-Nomifensine | CN1C[C@H](C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3 |
Methylprednisolone 21-suleptanic acid ester | 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)CCCCCCC(=O)N(C)CCS(=O)(=O)O)O |
(R)-Bicalutamide | C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O |
Fibrostatin A | CC1=CC(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC |
Fibrostatin E | CC(=O)N[C@@H](CSCC1=C(C=C2C(=O)C=C(C(=O)C2=C1O)CO)OC)C(=O)O |
L-Cysteine, N-acetyl-S-((5,8-dihydro-3,6-dimethoxy-5,8-dioxo-1-hydroxy-7-(hydroxymethyl)-2-naphthalenyl)methyl)- | CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C(=C(C2=O)OC)CO)OC)C(=O)O |
Fibrostatin C | CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O |
Fibrostatin B | CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC)OC |
Cilazapril monohydrate | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O |
Cilazapril | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O |
Fluorodopa F-18 | C1=C(C(=CC(=C1O)O)[18F])C[C@@H](C(=O)O)N |
N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-] |
Quinelorane | CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N |
Eticlopride | CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl |
Finasteride | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C |
D-Lysine | C(CCN)C[C@H](C(=O)O)N |
Naxagolide hydrochloride | CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O.Cl |
Naxagolide | CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O |
Indolophenanthridine | CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45 |
Rotigotine | CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O |
ent-Nateglinide | CC(C)C1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O |
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | CC1=C(C(C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC |
(S)-Tamsulosin Hydrochloride | CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl |
(+)-Tamsulosin | CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N |
Exemestane | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C |
Sparfloxacin | C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F |
Tandospirone citrate | C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
Enalkiren | CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O |
S(+)-Niguldipine hydrochloride | CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC |
Orbifloxacin | C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F |
Clopidogrel | COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 |
Levomedetomidine | CC1=C(C(=CC=C1)[C@@H](C)C2=CN=CN2)C |
Cidofovir | C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O |
Tiagabine | CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C |
Levobetaxolol | CC(C)NC[C@@H](COC1=CC=C(C=C1)CCOCC2CC2)O |
Mibefradil | CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F |
Topotecan | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O |
Loribid | C1CC(=C(N2C1C(C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O |
Gemcitabine | C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F |
Enadoline hydrochloride | CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4.Cl |
Arbutamine | C1=CC(=CC=C1CCCCNC[C@@H](C2=CC(=C(C=C2)O)O)O)O |
Atorvastatin calcium | CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2] |
Atorvastatin | CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 |
Lamivudine | C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N |
Duloxetine Hydrochloride | CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl |
Duloxetine | CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 |
Camptosar | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl |
Irinotecan | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7 |
Valsartan | CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O |
Zanamivir | CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N |
Zolmitriptan | CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3 |
Emtricitabine | C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F |
Kynostatin 272 | CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O |
Cidofovir dihydrate | C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O.O.O |
Saquinavir Mesylate | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O |
Relcovaptan | COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC |
Tirofiban Hydrochloride | CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.O.Cl |
Tirofiban | CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O |
Capecitabine | CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O |
Cysteine Hydrochloride | C([C@@H](C(=O)O)N)S.Cl |
Adenosine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N |
Ethyl abietate | CCOC(=O)[C@@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2CCC(=C3)C(C)C)C)C |
d-Piperitone | CC1=CC(=O)[C@@H](CC1)C(C)C |
D-Lactic acid | C[C@H](C(=O)O)O |
Radon-222 | [222Rn] |
Sulfur-35 | [35SH2] |
Mannitol hexanitrate | C([C@H]([C@H]([C@@H]([C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-] |
N-Nitrosohydroxyproline | C1[C@H](CN([C@@H]1C(=O)O)N=O)O |