id stringlengths 4 13 | smiles stringlengths 5 354 | name stringlengths 5 38 ⌀ |
|---|---|---|
CHEMBL2 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | PRAZOSIN |
CHEMBL3 | CN1CCC[C@H]1c1cccnc1 | NICOTINE |
CHEMBL4 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | OFLOXACIN |
CHEMBL5 | CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | NALIDIXIC ACID |
CHEMBL6 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | INDOMETHACIN |
CHEMBL403 | CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | SULBACTAM |
CHEMBL404 | C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | TAZOBACTAM |
CHEMBL8 | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | CIPROFLOXACIN |
CHEMBL9 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | NORFLOXACIN |
CHEMBL405 | CC(N)Cc1ccccc1 | AMPHETAMINE |
CHEMBL6622 | O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] | ISOSORBIDE DINITRATE |
CHEMBL6437 | CN1CCN2c3ccccc3Cc3ccccc3C2C1 | MIANSERIN |
CHEMBL11 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | IMIPRAMINE |
CHEMBL406 | CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | INDAPAMIDE |
CHEMBL407 | CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | FLUMAZENIL |
CHEMBL408 | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | TROGLITAZONE |
CHEMBL409 | CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | BICALUTAMIDE |
CHEMBL12 | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | DIAZEPAM |
CHEMBL13 | COCCc1ccc(OCC(O)CNC(C)C)cc1 | METOPROLOL |
CHEMBL411 | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | DIETHYLSTILBESTROL |
CHEMBL267936 | CNC1(C)C2CCC(C2)C1(C)C | MECAMYLAMINE |
CHEMBL14 | C[N+](C)(C)CCOC(N)=O | CARBACHOL |
CHEMBL16 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | PHENYTOIN |
CHEMBL413 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | SIROLIMUS |
CHEMBL269732 | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | TACROLIMUS ANHYDROUS |
CHEMBL415 | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | CLOMIPRAMINE |
CHEMBL416 | COc1c2occc2cc2ccc(=O)oc12 | METHOXSALEN |
CHEMBL17 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | DICHLORPHENAMIDE |
CHEMBL18 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | ETHOXZOLAMIDE |
CHEMBL417 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 | EPIRUBICIN |
CHEMBL19 | CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C | METHAZOLAMIDE |
CHEMBL20 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | ACETAZOLAMIDE |
CHEMBL419 | NCc1ccc(S(N)(=O)=O)cc1 | MAFENIDE |
CHEMBL21 | Nc1ccc(S(N)(=O)=O)cc1 | SULFANILAMIDE |
CHEMBL420 | N=C(N)N/N=C/c1c(Cl)cccc1Cl | GUANABENZ |
CHEMBL22 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | TRIMETHOPRIM |
CHEMBL6966 | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | VERAPAMIL |
CHEMBL421 | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | SULFASALAZINE |
CHEMBL6466 | O=c1ccc2ccccc2o1 | COUMARIN |
CHEMBL23 | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | DILTIAZEM |
CHEMBL24 | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | ATENOLOL |
CHEMBL25 | CC(=O)Oc1ccccc1C(=O)O | ASPIRIN |
CHEMBL422 | CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | TRIFLUOPERAZINE |
CHEMBL26 | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | SULPIRIDE |
CHEMBL423 | CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 | BETAXOLOL |
CHEMBL424 | O=C(O)c1ccccc1O | SALICYLIC ACID |
CHEMBL425 | O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O | OLSALAZINE |
CHEMBL27 | CC(C)NCC(O)COc1cccc2ccccc12 | PROPRANOLOL |
CHEMBL6995 | CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 | PRACTOLOL |
CHEMBL427 | CN(CCCl)CCCl | MECHLORETHAMINE |
CHEMBL29 | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O | PENICILLIN G |
CHEMBL428 | N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | TROVAFLOXACIN |
CHEMBL30 | CN/C(=N\CCSCc1nc[nH]c1C)NC#N | CIMETIDINE |
CHEMBL31 | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | GATIFLOXACIN |
CHEMBL429 | CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 | LABETALOL |
CHEMBL32 | COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | MOXIFLOXACIN |
CHEMBL33 | C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | LEVOFLOXACIN ANHYDROUS |
CHEMBL430 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | GEMIFLOXACIN |
CHEMBL431 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 | SPIRAPRIL |
CHEMBL433 | CCCC(CCC)C(=O)O | VALPROATE SODIUM |
CHEMBL434 | CC(C)NCC(O)c1ccc(O)c(O)c1 | ISOPROTERENOL |
CHEMBL435 | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | HYDROCHLOROTHIAZIDE |
CHEMBL35 | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | FUROSEMIDE |
CHEMBL36 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | PYRIMETHAMINE |
CHEMBL436 | COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F | TOLRESTAT |
CHEMBL437 | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | SULFATHIAZOLE |
CHEMBL438 | Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 | SULFAMERAZINE |
CHEMBL439 | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | SULFADIAZINE |
CHEMBL440 | C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O | THIAMYLAL |
CHEMBL441 | CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | THIOPENTAL |
CHEMBL268164 | CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O | CYCLOBARBITAL |
CHEMBL442 | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | ERGOTAMINE |
CHEMBL38 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | TRETINOIN |
CHEMBL7413 | C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O | METHOHEXITAL |
CHEMBL40 | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | PHENOBARBITAL |
CHEMBL41 | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | FLUOXETINE |
CHEMBL443 | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | SULFAMETHOXAZOLE |
CHEMBL444 | CCC1(CC)C(=O)NC(=O)NC1=O | BARBITAL |
CHEMBL42 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | CLOZAPINE |
CHEMBL445 | CNCCC=C1c2ccccc2CCc2ccccc21 | NORTRIPTYLINE |
CHEMBL446 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 | SULFAMETHAZINE |
CHEMBL447 | C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O | SECOBARBITAL |
CHEMBL448 | CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | PENTOBARBITAL |
CHEMBL7568 | CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | QUINACRINE |
CHEMBL267894 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | AMOBARBITAL |
CHEMBL7728 | CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O | HEXOBARBITAL |
CHEMBL449 | CCC(C)C1(CC)C(=O)NC(=O)NC1=O | BUTABARBITAL |
CHEMBL7863 | C=CCC1(C(C)C)C(=O)NC(=O)NC1=O | APROBARBITAL |
CHEMBL450 | CCC1(CC)C(=O)NC(=O)N(C)C1=O | METHARBITAL |
CHEMBL451 | CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | CHLORDIAZEPOXIDE |
CHEMBL266349 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 | MELAGATRAN |
CHEMBL452 | O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1 | CLONAZEPAM |
CHEMBL453 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | SULFISOXAZOLE |
CHEMBL268869 | COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | SULFAMETHOXYPYRIDAZINE |
CHEMBL454 | C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O | BUTALBITAL |
CHEMBL455 | CC(=O)NS(=O)(=O)c1ccc(N)cc1 | SULFACETAMIDE |
CHEMBL43 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | AMSACRINE |
CHEMBL456 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | ETHACRYNIC ACID |
CHEMBL267744 | O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl | TICRYNAFEN |
CHEMBL457 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | GEMFIBROZIL |
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