| drug,smiles |
| (R)-Verapamil (hydrochloride),CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl |
| 18β-Glycyrrhetinic acid,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 |
| 8-Hydroxyquinoline,C1=CC2=C(C(=C1)O)N=CC=C2 |
| Acetohexamide,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2 |
| Adagrasib,CN1CCCC1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN(C(C6)CC#N)C(=O)C(=C)F |
| Adenine,C1=NC2=NC=NC(=C2N1)N |
| Adenosine,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N |
| Aliskiren,CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N |
| Allantoin,C1(C(=O)NC(=O)N1)NC(=O)N |
| Almonertinib (hydrochloride),CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC.Cl |
| Amsacrine,COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42 |
| Anethole trithione,COC1=CC=C(C=C1)C2=CC(=S)SS2 |
| Artesunate,CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C |
| Azithromycin (hydrate),CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.O.O |
| Baicalin,C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
| Balsalazide (sodium hydrate),C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.O.O.[Na+].[Na+] |
| Berbamine,CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC |
| Berberine (chloride hydrate),COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.[Cl-] |
| Bergenin,COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O |
| Bimatoprost,CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O |
| Busulfan,CS(=O)(=O)OCCCCOS(=O)(=O)C |
| Cepharanthine,CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3 |
| Chlorhexidine (diacetate),CC(=O)O.CC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl |
| Ciclopirox,CC1=CC(=O)N(C(=C1)C2CCCCC2)O |
| Clonidine (hydrochloride),C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl.Cl |
| Clotrimazole,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 |
| Cloxacillin (sodium),CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+] |
| Cysteamine (hydrochloride),C(CS)N.Cl |
| Darinaparsin,C[As](C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
| Demeclocycline,CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O |
| Diammonium Glycyrrhizinate,CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N |
| Docetaxel,CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O |
| Elagolix sodium,CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+] |
| Fluvoxamine (maleate),COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O |
| Folic acid,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N |
| Furosemide,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl |
| Fusidic acid,CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C |
| Gallic acid,C1=C(C=C(C(=C1O)O)O)C(=O)O |
| Gallic acid (hydrate),C1=C(C=C(C(=C1O)O)O)C(=O)O.O |
| Gemfibrozil,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O |
| Goserelin (acetate),CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O |
| Hexylresorcinol,CCCCCCC1=C(C=C(C=C1)O)O |
| Homoharringtonine,CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O |
| Idarubicin (hydrochloride),CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O.Cl |
| Isocorydine,CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC |
| L-Thyroxine (sodium salt pentahydrate),C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.O.O.O.O.O.[Na+] |
| Larotrectinib,C1CC(N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CCC(C4)O)C5=C(C=CC(=C5)F)F |
| Lenalidomide (hemihydrate),C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N.C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N.O |
| Lidocaine (hydrochloride),CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl |
| Lipoic acid,C1CSSC1CCCCC(=O)O |
| Lumateperone (tosylate),CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN2C3CCN(CC3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F |
| Medroxyprogesterone acetate,CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C |
| Megestrol,CC1=CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C |
| Mitoxantrone (dihydrochloride),C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl.Cl |
| Neratinib (maleate),CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C.C(=CC(=O)O)C(=O)O |
| Norepinephrine (hydrochloride),C1=CC(=C(C=C1C(CN)O)O)O.Cl |
| Olanzapine,CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C |
| Palmatine (chloride),COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-] |
| Pasireotide (acetate),CC(=O)O.C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN |
| Pentagastrin,CC(C)(C)OC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N |
| Pentamidine (isethionate),C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O |
| Pyridoxine,CC1=NC=C(C(=C1O)CO)CO |
| Pyridoxine (hydrochloride),CC1=NC=C(C(=C1O)CO)CO.Cl |
| Quinestrol,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5 |
| Radotinib,CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=NC=CN=C5 |
| Raltitrexed,CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1 |
| Rapamycin,CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC |
| Relugolix,CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC |
| Resveratrol,C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O |
| Retinoic acid,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C |
| Riluzole hydrochloride,C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N.Cl |
| Rimonabant,CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl |
| Ritonavir,CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
| Ropivacaine (hydrochloride monohydrate),CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl |
| S-Adenosyl-L-methionine (disulfate tosylate),CC1=CC=C(C=C1)S(=O)(=O)O.C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.OS(=O)(=O)O.OS(=O)(=O)[O-] |
| Salicylic acid,C1=CC=C(C(=C1)C(=O)O)O |
| Saquinavir,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O |
| Selinexor,C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F |
| Sinomenine,CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC |
| Sodium Salicylate,C1=CC=C(C(=C1)C(=O)[O-])O.[Na+] |
| Sulfisoxazole,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N |
| Temsirolimus,CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC |
| Terfenadine,CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O |
| Thymol,CC1=CC(=C(C=C1)C(C)C)O |
| Tofacitinib,CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N |
| Tofacitinib (citrate),CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| Tolcapone,CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] |
| Triamcinolone,CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O |
| Triclosan,C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl |
| Trifluridine,C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O |
| Trimetrexate,CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC |
| Tucidinostat,C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N |
| Vilanterol,C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl |
| Vinblastine (sulfate),CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O |
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