B3DB_regression_index,compound_name,IUPAC_name,SMILES,CID,Y,Inchi,reference,group,comments,ClusterNo,MolCount
B3DB_regression_1,moxalactam,7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21,3889.0|,-2.52,"InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)",R25|,training,,1,3
B3DB_regression_254,"disodium;(6r,7s)-7-[[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate","7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,4630412.0|4630412.0|4630412.0|4630412.0|4630412.0|4630412.0|4630412.0|4630412.0|4630412.0|4630412.0|,-1.89,"InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)",R2|R2|R12|R25|R27|R35|R47|R27|R25|R40|,training,,1,3
B3DB_regression_255,cefotetan,"disodium;(6r,7s)-7-[[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,53025.0|53025.0|53025.0|53025.0|,-1.89,"InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1",R8|R21|R21|R39|,training,,1,3
B3DB_regression_2,schembl614298,"(2s,3s,4s,5r)-6-[[(4r,4ar,7s,7ar,12bs)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",CN1CC[C@]23c4c5ccc(OC6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,18595497.0|,-2.15,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1",R25|,training,,2,778
B3DB_regression_3,morphine-6-glucuronide,"(2s,3s,4s,5r)-6-[[(4r,4ar,7s,7ar,12bs)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,9847115.0|,-2.09,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22?,23-/m0/s1",R25|,training,,2,778
B3DB_regression_4,"2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1,3-diazinan-4-one","2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1,3-diazinan-4-one",Cc1ccc(CC2CNC(NCCCCc3ncc(Br)cc3C)NC2=O)cn1,74041479.0|,-1.88,"InChI=1S/C21H28BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11,13,17,21,23,26H,3-5,8,10,12H2,1-2H3,(H,27,28)",R35|,training,,2,778
B3DB_regression_8,schembl18285121,n-[(z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide,C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O,135905414.0|,-1.67,"InChI=1S/C23H29N5O4S/c1-2-4-19-5-3-6-20(23(19)30)15-25-26-22(29)17-28-13-11-27(12-14-28)16-18-7-9-21(10-8-18)33(24,31)32/h2-3,5-10,15,30H,1,4,11-14,16-17H2,(H,26,29)(H2,24,31,32)/b25-15-",R47|,training,,2,778
B3DB_regression_9,y22,6-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]quinoxaline-2-carboxylic acid,O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1,86287487.0|,-1.57,"InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)",R11|,training,,2,778
B3DB_regression_11,guanidinothiazol analogue 17 ac1lbibi -- pubmed,"2-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]guanidine",NC(N)=Nc1nc(-c2ccc(O)c(O)c2)cs1,536278.0|,-1.54,"InChI=1S/C10H10N4O2S/c11-9(12)14-10-13-6(4-17-10)5-1-2-7(15)8(16)3-5/h1-4,15-16H,(H4,11,12,13,14)",R47|,training,,2,778
B3DB_regression_12,chembl151192,n-[2-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-1h-indol-5-yl]methanesulfonamide,CCNc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,468305.0|,-1.52,"InChI=1S/C21H26N6O3S/c1-3-22-18-5-4-8-23-20(18)26-9-11-27(12-10-26)21(28)19-14-15-13-16(25-31(2,29)30)6-7-17(15)24-19/h4-8,13-14,22,24-25H,3,9-12H2,1-2H3",R46|,training,,2,778
B3DB_regression_15,cimetidine,1-cyano-2-methyl-3-[2-[(4-methyl-4h-imidazol-5-yl)methylsulfanyl]ethyl]guanidine,CN=C(NC#N)NCCSCC1=NC=NC1C,152743279.0|,-1.42,"InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7-8H,3-5H2,1-2H3,(H2,12,13,14)",R36|,training,,2,778
B3DB_regression_18,4-aminobenzoic acid,4-aminobenzoic acid,Nc1ccc(C(=O)O)cc1,978.0|,-1.4,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",R47|,training,,2,778
B3DB_regression_19,"1,3-dimethyl-2-(2-methylphenylimino)imidazolidine","1,3-dimethyl-n-(2-methylphenyl)imidazolidin-2-imine",Cc1ccccc1N=C1N(C)CCN1C,12032949.0|,-1.39,"InChI=1S/C12H17N3/c1-10-6-4-5-7-11(10)13-12-14(2)8-9-15(12)3/h4-7H,8-9H2,1-3H3",R8|,training,,2,778
B3DB_regression_20,dcka,"5,7-dichloro-4-oxo-1h-quinoline-2-carboxylic acid",O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1,1779.0|,-1.33,"InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)",R20|,training,,2,778
B3DB_regression_22,"n-(2,4-dimethylphenyl)-1,3-dimethylimidazolidin-2-imine","n-(2,4-dimethylphenyl)-1,3-dimethylimidazolidin-2-imine",Cc1ccc(N=C2N(C)CCN2C)c(C)c1,21675832.0|,-1.3,"InChI=1S/C13H19N3/c1-10-5-6-12(11(2)9-10)14-13-15(3)7-8-16(13)4/h5-6,9H,7-8H2,1-4H3",R8|,training,,2,778
B3DB_regression_25,,,CN/C(=C/[N+](=O)[O-])NCCSc1ccc(CN(C)C)o1,nan|,-1.23,"InChI=1S/C12H20N4O3S/c1-13-11(9-16(17)18)14-6-7-20-12-5-4-10(19-12)8-15(2)3/h4-5,9,13-14H,6-8H2,1-3H3/b11-9-",R48|,training,,2,778
B3DB_regression_26,n-[3-[5-[(dimethylamino)methyl]furan-2-yl]sulfanylpropyl]-n'-methyl-2-nitroethanimidamide,n-[3-[5-[(dimethylamino)methyl]furan-2-yl]sulfanylpropyl]-n'-methyl-2-nitroethanimidamide,CN=C(C[N+](=O)[O-])NCCCSc1ccc(CN(C)C)o1,54429646.0|,-1.23,"InChI=1S/C13H22N4O3S/c1-14-12(10-17(18)19)15-7-4-8-21-13-6-5-11(20-13)9-16(2)3/h5-6H,4,7-10H2,1-3H3,(H,14,15)",R8|,training,,2,778
B3DB_regression_27,y12,[2-acetyloxy-4-[(e)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate,CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O,11957394.0|,-1.17,"InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+",R11|,training,,2,778
B3DB_regression_28,acrivastine,(e)-3-[6-[(e)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,5284514.0|,-1.14,"InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+",R47|,training,,2,778
B3DB_regression_29,compound 35,,CN(C)Cc1ccc(CSCCNC2N=CC=C2[N+](=O)[O-])o1,nan|,-1.12,"InChI=1S/C14H20N4O3S/c1-17(2)9-11-3-4-12(21-11)10-22-8-7-16-14-13(18(19)20)5-6-15-14/h3-6,14,16H,7-10H2,1-2H3",R36|,training,,2,778
B3DB_regression_30,139264-82-7,"4-[[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]methyl]-1,3-oxazolidin-2-one",CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,5731.0|,-1.01,"InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)",R47|,training,,2,778
B3DB_regression_34,chembl3264225,"(e)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-n-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide",Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1,86765134.0|,-1.0,"InChI=1S/C24H28N2O5/c1-18-16-20-4-2-3-5-21(20)26(18)11-10-25-24(29)9-7-19-6-8-22(30-14-12-27)23(17-19)31-15-13-28/h2-9,16-17,27-28H,10-15H2,1H3,(H,25,29)/b9-7+",R47|,training,,2,778
B3DB_regression_36,chembl243790,6-(4-ethylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol,CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,10324755.0|,-0.92,"InChI=1S/C31H33NO5S/c1-2-38(34,35)28-14-6-23(7-15-28)29-16-8-24-22-25(33)9-17-30(24)31(29)37-27-12-10-26(11-13-27)36-21-20-32-18-4-3-5-19-32/h6-17,22,33H,2-5,18-21H2,1H3",R47|,training,,2,778
B3DB_regression_37,mk-0969,"(2r)-n-[1-[(6-aminopyridin-2-yl)methyl]piperidin-4-yl]-2-[(1r)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide",Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1,9846311.0|,-0.89,"InChI=1S/C24H30F2N4O2/c25-23(26)12-9-18(15-23)24(32,17-5-2-1-3-6-17)22(31)29-19-10-13-30(14-11-19)16-20-7-4-8-21(27)28-20/h1-8,18-19,32H,9-16H2,(H2,27,28)(H,29,31)/t18-,24+/m1/s1",R8|,training,,2,778
B3DB_regression_38,s118,,CC1CCN(CCC2CCN2S(=O)(=O)C2=CC(O)=CCC2)CC1,nan|,-0.89,"InChI=1S/C17H28N2O3S/c1-14-5-9-18(10-6-14)11-7-15-8-12-19(15)23(21,22)17-4-2-3-16(20)13-17/h3,13-15,20H,2,4-12H2,1H3",R45|,training,,2,778
B3DB_regression_39,chembl357268,benzyl n-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1,5044.0|,-0.85,"InChI=1S/C22H21N3O3/c23-19-8-4-5-9-20(19)25-21(26)18-12-10-16(11-13-18)14-24-22(27)28-15-17-6-2-1-3-7-17/h1-13H,14-15,23H2,(H,24,27)(H,25,26)",R47|,training,,2,778
B3DB_regression_40,ly2066948,6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol,CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,5327043.0|,-0.81,"InChI=1S/C30H31NO5S/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31/h5-16,21,32H,2-4,17-20H2,1H3",R47|,training,,2,778
B3DB_regression_41,penicillic acid,"(2z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid",C=C(C)C(=O)/C(=C/C(=O)O)OC,1268111.0|,-0.8,"InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-",R20|,training,,2,778
B3DB_regression_42,compound 4b [pmid: 16099654],n-(2-ethyltetrazol-5-yl)-9h-xanthene-9-carboxamide,CCn1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,9923127.0|,-0.8,"InChI=1S/C17H15N5O2/c1-2-22-20-17(19-21-22)18-16(23)15-11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)15/h3-10,15H,2H2,1H3,(H,18,20,23)",R47|,training,,2,778
B3DB_regression_43,compound 13,"2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-n,n-dimethylbenzenesulfonamide",CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1,56839178.0|,-0.8,"InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)",R20|,training,,2,778
B3DB_regression_48,chembl244000,6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol,Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,9848501.0|,-0.77,"InChI=1S/C29H29NO4/c31-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-30-16-2-1-3-17-30/h4-15,20,31-32H,1-3,16-19H2",R47|,training,,2,778
B3DB_regression_49,,,CN(C)Cc1ccc(CSCCNc2cc(Cc3ccccc3)c[nH]2)o1,nan|,-0.73,"InChI=1S/C21H27N3OS/c1-24(2)15-19-8-9-20(25-19)16-26-11-10-22-21-13-18(14-23-21)12-17-6-4-3-5-7-17/h3-9,13-14,22-23H,10-12,15-16H2,1-2H3",R35|,training,,2,778
B3DB_regression_54,dexverapamil,"(2r)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile",COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,65808.0|,-0.7,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1",R48|,training,,2,778
B3DB_regression_58,compound 31,,O=[N+]([O-])C1=CC=NC1NCCSCc1ncccc1Br,nan|,-0.67,"InChI=1S/C12H13BrN4O2S/c13-9-2-1-4-14-10(9)8-20-7-6-16-12-11(17(18)19)3-5-15-12/h1-5,12,16H,6-8H2",R36|,training,,2,778
B3DB_regression_59,y16,"(4e)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione",Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1,989521.0|,-0.66,"InChI=1S/C24H20N2O3/c1-17-7-5-9-19(13-17)16-29-21-12-6-8-18(14-21)15-22-23(27)25-26(24(22)28)20-10-3-2-4-11-20/h2-15H,16H2,1H3,(H,25,27)/b22-15+",R11|,training,,2,778
B3DB_regression_61,compound 32,,O=[N+]([O-])C1=CC=NC1NCCSCc1ccccn1,nan|,-0.66,"InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,12,15H,7-9H2",R36|,training,,2,778
B3DB_regression_63,,,CC(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,nan|,-0.62,"InChI=1S/C20H18N2O2S/c1-13(23)11-14-4-6-15(7-5-14)20(24)22-18-12-16(8-9-17(18)21)19-3-2-10-25-19/h2-10,12H,11,21H2,1H3,(H,22,24)",R47|,training,,2,778
B3DB_regression_64,"(4as,7r,7ar,12bs)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol","(4as,7r,7ar,12bs)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol",COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)C(C2)N(C)CC[C@]314,131770023.0|,-0.6,"InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13?,16+,17+,18-/m1/s1",R20|,training,chemical name corrected,2,778
B3DB_regression_65,schembl6949469,"2-methyl-5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1h-pyrimidin-6-one",Cc1nc(N2CCc3ccccc3CC2)c([N+](=O)[O-])c(=O)[nH]1,135819130.0|,-0.59,"InChI=1S/C15H16N4O3/c1-10-16-14(13(19(21)22)15(20)17-10)18-8-6-11-4-2-3-5-12(11)7-9-18/h2-5H,6-9H2,1H3,(H,16,17,20)",R47|,training,,2,778
B3DB_regression_66,chembl2096766,2-(4-phenylmethoxyphenyl)-n-[1-(2-pyrrolidin-1-ylethyl)indol-6-yl]acetamide,O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ccn(CCN3CCCC3)c2c1,70691333.0|,-0.59,"InChI=1S/C29H31N3O2/c33-29(20-23-8-12-27(13-9-23)34-22-24-6-2-1-3-7-24)30-26-11-10-25-14-17-32(28(25)21-26)19-18-31-15-4-5-16-31/h1-3,6-14,17,21H,4-5,15-16,18-20,22H2,(H,30,33)",R25|,training,,2,778
B3DB_regression_67,tacedinaline,4-acetamido-n-(2-aminophenyl)benzamide,CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,2746.0|,-0.58,"InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)",R47|,training,,2,778
B3DB_regression_68,chembl390020,6-(3-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol,Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1,12074176.0|,-0.57,"InChI=1S/C29H29NO4/c31-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-30-15-2-1-3-16-30/h4-14,19-20,31-32H,1-3,15-18H2",R47|,training,,2,778
B3DB_regression_72,tg4-155,"(e)-n-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide",COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC,5886965.0|,-0.52,"InChI=1S/C23H26N2O4/c1-16-13-18-7-5-6-8-19(18)25(16)12-11-24-22(26)10-9-17-14-20(27-2)23(29-4)21(15-17)28-3/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)/b10-9+",R47|,training,,2,778
B3DB_regression_73,besonprodil,"6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3h-1,3-benzoxazol-2-one",O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,156328.0|,-0.52,"InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)",R47|,training,,2,778
B3DB_regression_74,faha,6-[(2-fluoroacetyl)amino]-n-phenylhexanamide,O=C(CF)NCCCCCC(=O)Nc1ccccc1,11995317.0|,-0.51,"InChI=1S/C14H19FN2O2/c15-11-14(19)16-10-6-2-5-9-13(18)17-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,19)(H,17,18)",R47|,training,,2,778
B3DB_regression_77,y30,"3-[(2s,3r)-2-(tert-butylcarbamoyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-4-oxo-1-azabicyclo[1.1.0]butan-2-yl]-6-chloro-1h-indole-2-carboxylic acid",CC(C)(C)NC(=O)[C@@]1(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)N2C(=O)[C@]21c1ccc(OCc2ccc(Cl)cc2)cc1,138105873.0|,-0.46,"InChI=1S/C30H25Cl2N3O5/c1-28(2,3)34-26(38)30(23-21-13-10-19(32)14-22(21)33-24(23)25(36)37)29(27(39)35(29)30)17-6-11-20(12-7-17)40-15-16-4-8-18(31)9-5-16/h4-14,33H,15H2,1-3H3,(H,34,38)(H,36,37)/t29-,30+,35?/m0/s1",R11|,training,,2,778
B3DB_regression_79,compound 3a [pmid: 16099654],"n-(5-methyl-1,2,4-oxadiazol-3-yl)-9h-xanthene-9-carboxamide",Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1,44573698.0|,-0.4,"InChI=1S/C17H13N3O3/c1-10-18-17(20-23-10)19-16(21)15-11-6-2-4-8-13(11)22-14-9-5-3-7-12(14)15/h2-9,15H,1H3,(H,19,20,21)",R47|,training,,2,778
B3DB_regression_80,alpha-(4-pyridyl-1-oxide)-n-tert-butylnitrone,n-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide,CC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1,135532295.0|,-0.38,"InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-",R20|,training,,2,778
B3DB_regression_81,chembl243571,"4-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-n,n-dimethylbenzenesulfonamide",CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,44427370.0|,-0.37,"InChI=1S/C31H34N2O5S/c1-32(2)39(35,36)28-14-6-23(7-15-28)29-16-8-24-22-25(34)9-17-30(24)31(29)38-27-12-10-26(11-13-27)37-21-20-33-18-4-3-5-19-33/h6-17,22,34H,3-5,18-21H2,1-2H3",R47|,training,,2,778
B3DB_regression_82,"[(2r,9s)-2-carbamoyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl] acetate","[(2r,9s)-2-carbamoyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl] acetate",CC(=O)O[C@H]1Cc2ccccc2[C@@H](C(N)=O)c2ccccc21,29939457.0|,-0.34,"InChI=1S/C18H17NO3/c1-11(20)22-16-10-12-6-2-3-7-13(12)17(18(19)21)15-9-5-4-8-14(15)16/h2-9,16-17H,10H2,1H3,(H2,19,21)/t16-,17+/m0/s1",R8|,training,,2,778
B3DB_regression_83,,,NC(=O)[C@H]1c2ccccc2[C@H]2O[C@H]2c2ccccc21,nan|,-0.34,"InChI=1S/C16H13NO2/c17-16(18)13-9-5-1-3-7-11(9)14-15(19-14)12-8-4-2-6-10(12)13/h1-8,13-15H,(H2,17,18)/t13-,14+,15-",R48|,training,,2,778
B3DB_regression_84,cotinine,(5s)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one,CN1C(=O)CC[C@H]1c1cccnc1,854019.0|,-0.32,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",R11|,training,,2,778
B3DB_regression_87,schembl5869149,"4-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile",N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1,22224963.0|,-0.3,"InChI=1S/C21H13FN4O/c22-17-4-2-1-3-16(17)13-5-6-18-20(10-13)26-21(27)11-19(25-18)14-7-8-24-15(9-14)12-23/h1-10H,11H2,(H,26,27)",R47|,training,,2,778
B3DB_regression_90,compound 38,,CN(C)Cc1ccnc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)c1,nan|,-0.28,"InChI=1S/C18H19N5O2/c1-22(2)12-13-6-8-19-16(10-13)14-4-3-5-15(11-14)21-18-17(23(24)25)7-9-20-18/h3-11,18,21H,12H2,1-2H3",R36|,training,,2,778
B3DB_regression_91,bbcpd19 (ranitidine analog),,CN(C)Cc1ccnc(-c2cccc(NC3NC=CC3[N+](=O)[O-])c2)c1,nan|,-0.28,"InChI=1S/C18H21N5O2/c1-22(2)12-13-6-8-19-16(10-13)14-4-3-5-15(11-14)21-18-17(23(24)25)7-9-20-18/h3-11,17-18,20-21H,12H2,1-2H3",R12|,training,,2,778
B3DB_regression_92,compound 37,,CN(C)Cc1ccc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)o1,nan|,-0.27,"InChI=1S/C17H18N4O3/c1-20(2)11-14-6-7-16(24-14)12-4-3-5-13(10-12)19-17-15(21(22)23)8-9-18-17/h3-10,17,19H,11H2,1-2H3",R36|,training,,2,778
B3DB_regression_93,"8-[4-(5-(123i)iodanylthiophen-2-yl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one","8-[4-(5-(123i)iodanylthiophen-2-yl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(I)s3)CC2)C1=O,10098275.0|,-0.25,"InChI=1S/C22H26IN3O2S/c1-24-16-26(17-6-3-2-4-7-17)22(21(24)28)11-14-25(15-12-22)13-5-8-18(27)19-9-10-20(23)29-19/h2-4,6-7,9-10H,5,8,11-16H2,1H3",R8|,training,,2,778
B3DB_regression_94,benzamide,benzamide,NC(=O)c1ccccc1,2331.0|,-0.24,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",R11|,training,,2,778
B3DB_regression_95,ticalopride,"4-amino-5-chloro-2-methoxy-n-[(3s,4r)-3-methoxypiperidin-4-yl]benzamide",COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC,216236.0|,-0.22,"InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1",R47|,training,,2,778
B3DB_regression_96,cortisol,"(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,5754.0|,-0.22,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",R20|,training,,2,778
B3DB_regression_98,glycerol,"propane-1,2,3-triol",OCC(O)CO,753.0|,-0.21,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",R47|,training,,2,778
B3DB_regression_100,phenelzine,2-phenylethylhydrazine,NNCCc1ccccc1,3675.0|,-0.2,"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",R25|,training,,2,778
B3DB_regression_101,(r)-(-)-ibuprofen,(2r)-2-[4-(2-methylpropyl)phenyl]propanoic acid,CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1,114864.0|,-0.18,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1",R48|,training,,2,778
B3DB_regression_103,prednisolone,"(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,5755.0|,-0.18,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",R20|,training,,2,778
B3DB_regression_104,pac-1,2-(4-benzylpiperazin-1-yl)-n-[(z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide,C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,135421197.0|,-0.17,"InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16-",R47|,training,,2,778
B3DB_regression_105,dl-alanine,2-aminopropanoic acid,CC(N)C(=O)O,602.0|,-0.17,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",R47|,training,,2,778
B3DB_regression_108,,,N#Cc1ccsc1C1=Nc2ccc(Cl)cc2NC(=O)C1,nan|,-0.14,"InChI=1S/C14H8ClN3OS/c15-9-1-2-10-11(5-9)18-13(19)6-12(17-10)14-8(7-16)3-4-20-14/h1-5H,6H2,(H,18,19)",R47|,training,,2,778
B3DB_regression_109,,,CC(C)NCCCOc1cccc(CN2CCCCC2)c1,nan|,-0.13,"InChI=1S/C18H30N2O/c1-16(2)19-10-7-13-21-18-9-6-8-17(14-18)15-20-11-4-3-5-12-20/h6,8-9,14,16,19H,3-5,7,10-13,15H2,1-2H3",R43|,training,,2,778
B3DB_regression_110,"9h-xanthene-9-carboxamide, n-[2-(1-methylethyl)-2h-tetrazol-5-yl]-",n-(2-propan-2-yltetrazol-5-yl)-9h-xanthene-9-carboxamide,CC(C)n1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,9862542.0|,-0.12,"InChI=1S/C18H17N5O2/c1-11(2)23-21-18(20-22-23)19-17(24)16-12-7-3-5-9-14(12)25-15-10-6-4-8-13(15)16/h3-11,16H,1-2H3,(H,19,21,24)",R47|,training,,2,778
B3DB_regression_111,y17,"5-[2-[(3r)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3,4-dihydro-2h-pyrido[4,3-b]indol-1-one",CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O,140430644.0|,-0.12,"InChI=1S/C18H21N3O2/c1-20-11-12(10-16(20)22)7-9-21-14-5-3-2-4-13(14)17-15(21)6-8-19-18(17)23/h2-5,12H,6-11H2,1H3,(H,19,23)/t12-/m1/s1",R11|,training,,2,778
B3DB_regression_112,,,CN(C)C1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1,nan|,-0.11,"InChI=1S/C27H32N4O/c1-30(2)24-14-16-31(17-15-24)19-20-8-10-22(11-9-20)27(32)29-26-18-23(12-13-25(26)28)21-6-4-3-5-7-21/h3-13,18,24H,14-17,19,28H2,1-2H3,(H,29,32)",R47|,training,,2,778
B3DB_regression_116,s121,,Cn1nc(CC(=O)NC2CC[N+]3(C)CCCC2C3)c2ccccc21,nan|,-0.08,"InChI=1S/C19H26N4O/c1-22-18-8-4-3-7-15(18)17(21-22)12-19(24)20-16-9-11-23(2)10-5-6-14(16)13-23/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3/p+1",R45|,training,,2,778
B3DB_regression_117,s118,,CC1CCN(CCC2CCN2S(=O)(=O)c2cccc(O)c2)CC1,nan|,-0.08,"InChI=1S/C17H26N2O3S/c1-14-5-9-18(10-6-14)11-7-15-8-12-19(15)23(21,22)17-4-2-3-16(20)13-17/h2-4,13-15,20H,5-12H2,1H3",R47|,training,,2,778
B3DB_regression_118,(+)-tetrahydropalmatine,"(13ar)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinoline",COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2,969488.0|,-0.07,"InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1",R20|,training,,2,778
B3DB_regression_119,pf-2545920,2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,11581936.0|,-0.06,"InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3",R47|,training,,2,778
B3DB_regression_121,,,CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1,nan|,-0.05,"InChI=1S/C21H21N3O/c1-23-14-15-7-9-17(10-8-15)21(25)24-20-13-18(11-12-19(20)22)16-5-3-2-4-6-16/h2-13,23H,14,22H2,1H3,(H,24,25)",R47|,training,,2,778
B3DB_regression_123,,,CN1CCCC12CCN(Cc1ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc1)CC2,nan|,-0.03,"InChI=1S/C29H34N4O/c1-32-17-5-14-29(32)15-18-33(19-16-29)21-22-8-10-24(11-9-22)28(34)31-27-20-25(12-13-26(27)30)23-6-3-2-4-7-23/h2-4,6-13,20H,5,14-19,21,30H2,1H3,(H,31,34)",R47|,training,,2,778
B3DB_regression_124,chembl136942,"3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,13497176.0|,-0.01,"InChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3",R8|,training,,2,778
B3DB_regression_126,leucine,2-amino-4-methylpentanoic acid,CC(C)CC(N)C(=O)O,857.0|,0.0,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",R47|,training,,2,778
B3DB_regression_128,schembl6949318,"1-(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile",N#Cc1c(N2CCc3ccccc3CC2)ncn(CCO)c1=O,9796717.0|,0.0,"InChI=1S/C17H18N4O2/c18-11-15-16(19-12-21(9-10-22)17(15)23)20-7-5-13-3-1-2-4-14(13)6-8-20/h1-4,12,22H,5-10H2",R47|,training,,2,778
B3DB_regression_129,"1,3-diphenylguanidine","1,2-diphenylguanidine",NC(=Nc1ccccc1)Nc1ccccc1,7594.0|,0.0,"InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)",R47|,training,,2,778
B3DB_regression_131,compound d,4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-n-[(1s)-1-phenylethyl]pyridin-2-amine,C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1,9806182.0|,0.01,"InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1",R25|,training,,2,778
B3DB_regression_132,oxprenolol,1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol,C=CCOc1ccccc1OCC(O)CNC(C)C,4631.0|,0.02,"InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3",R25|,training,,2,778
B3DB_regression_133,nsc382927,"4,5-bis(2-naphthalen-1-yl-2-oxoethyl)-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one",O=C(CC1=NC2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1cccc2ccccc12)c1cccc2ccccc12,343473.0|,0.02,"InChI=1S/C35H25N3O3/c39-31(27-18-8-12-22-10-4-6-16-25(22)27)20-29-30(21-32(40)28-19-9-13-23-11-5-7-17-26(23)28)36-34-33(29)35(41)38(37-34)24-14-2-1-3-15-24/h1-19,34,37H,20-21H2",R8|,training,,2,778
B3DB_regression_135,schembl6946348,"3-ethyl-2-methyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-one",CCn1c(C)nc(N2CCc3ccccc3CC2)c([N+](=O)[O-])c1=O,9840385.0|,0.04,"InChI=1S/C17H20N4O3/c1-3-20-12(2)18-16(15(17(20)22)21(23)24)19-10-8-13-6-4-5-7-14(13)9-11-19/h4-7H,3,8-11H2,1-2H3",R47|,training,,2,778
B3DB_regression_136,4-boronophenylalanine,(2s)-2-amino-3-(4-boronophenyl)propanoic acid,N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O,150315.0|,0.05,"InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1",R20|,training,,2,778
B3DB_regression_139,chembl1243269,"[(3ar,8br)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate",CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C,6603845.0|,0.08,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m1/s1",R48|,training,,2,778
B3DB_regression_140,7461-08-7,"2-(1,2,3,4-tetrahydronaphthalen-2-yloxycarbonyl)benzoic acid",O=C(O)c1ccccc1C(=O)OC1CCc2ccccc2C1,346516.0|,0.09,"InChI=1S/C18H16O4/c19-17(20)15-7-3-4-8-16(15)18(21)22-14-10-9-12-5-1-2-6-13(12)11-14/h1-8,14H,9-11H2,(H,19,20)",R8|,training,,2,778
B3DB_regression_142,"(2r)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine","(2r)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine",Clc1cccc(Cl)c1N[C@@H]1N=CCN1,29935466.0|,0.11,"InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-4,9,13-14H,5H2/t9-/m1/s1",R48|,training,,2,778
B3DB_regression_143,(r)-pentobarbital,"5-ethyl-5-[(2r)-pentan-2-yl]-1,3-diazinane-2,4,6-trione",CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O,88983.0|,0.12,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m1/s1",R48|,training,,2,778
B3DB_regression_148,lactic acid,2-hydroxypropanoic acid,CC(O)C(=O)O,612.0|,0.16,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",R47|,training,,2,778
B3DB_regression_149,7-k08,,O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1,nan|,0.16,"InChI=1S/C18H24ClF3N4O/c19-15-12-14(18(20,21)22)13-16(23-15)25-10-8-24(9-11-25)5-1-2-6-26-7-3-4-17(26)27/h12-13H,1-11H2",R43|,training,,2,778
B3DB_regression_150,chembl243999,3-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile,N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1,44427372.0|,0.17,"InChI=1S/C30H28N2O3/c31-21-22-5-4-6-23(19-22)28-13-7-24-20-25(33)8-14-29(24)30(28)35-27-11-9-26(10-12-27)34-18-17-32-15-2-1-3-16-32/h4-14,19-20,33H,1-3,15-18H2",R47|,training,,2,778
B3DB_regression_151,norgalanthamine,"(1s,12s,14r)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol",COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2,9838394.0|,0.18,"InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1",R47|,training,,2,778
B3DB_regression_154,sufentanil,n-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-n-phenylpropanamide,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1,41693.0|,0.2,"InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3",R47|,training,,2,778
B3DB_regression_155,chembl142158,5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline,CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N,10403162.0|,0.2,"InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3",R20|,training,chemical name corrected,2,778
B3DB_regression_156,schembl4414781,6-[4-(4-fluorophenyl)piperidin-1-yl]-3-(2-methoxyethyl)-2-methyl-5-nitropyrimidin-4-one,COCCn1c(C)nc(N2CCC(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1=O,10178470.0|,0.2,"InChI=1S/C19H23FN4O4/c1-13-21-18(17(24(26)27)19(25)23(13)11-12-28-2)22-9-7-15(8-10-22)14-3-5-16(20)6-4-14/h3-6,15H,7-12H2,1-2H3",R47|,training,,2,778
B3DB_regression_157,scopolamine,"[(1s,2s,4r,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate",CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12,5809.0|,0.23,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14-,15-,16+/m0/s1",R21|,training,,2,778
B3DB_regression_158,5d,"(e)-n-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide",COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,71499384.0|,0.23,"InChI=1S/C23H23F3N2O4/c1-30-18-12-15(13-19(31-2)22(18)32-3)8-9-21(29)27-10-11-28-17-7-5-4-6-16(17)14-20(28)23(24,25)26/h4-9,12-14H,10-11H2,1-3H3,(H,27,29)/b9-8+",R47|,training,,2,778
B3DB_regression_159,10-{2-[(2r)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10h-phenothiazine,10-[2-[(2r)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanylphenothiazine,CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2,6604030.0|,0.24,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1",R48|,training,,2,778
B3DB_regression_160,ropinirole hydrochloride,"(5ar,9ar)-6-propyl-5a,7,8,9,9a,10-hexahydro-5h-pyrido[2,3-g]quinazolin-2-amine;dihydrochloride",CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,57242.0|,0.25,"InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1",R39|,training,,2,778
B3DB_regression_161,zinc40135788,"(2r)-2-bromo-1,1,1,2-tetrafluoroethane",F[C@H](Br)C(F)(F)F,76961009.0|,0.27,"InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",R48|,training,,2,778
B3DB_regression_162,r-82913,"(11s)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione",CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C,3000237.0|,0.28,"InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1",R47|,training,,2,778
B3DB_regression_163,ondansetron,"9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1h-carbazol-4-one",Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,4595.0|,0.28,"InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3",R20|,training,,2,778
B3DB_regression_164,,,CCC(NC(=O)c1c(C)c(-c2ccccc2)cc2ccccc12)c1ccccc1,nan|,0.3,"InChI=1S/C27H25NO/c1-3-25(21-14-8-5-9-15-21)28-27(29)26-19(2)24(20-12-6-4-7-13-20)18-22-16-10-11-17-23(22)26/h4-18,25H,3H2,1-2H3,(H,28,29)",R35|,training,,2,778
B3DB_regression_165,34933-06-7,"[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate",COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,3076.0|,0.3,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3",R25|,training,,2,778
B3DB_regression_166,diltiazem,"[(2s,3s)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate",COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,39186.0|,0.3,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1",R42|,training,,2,778
B3DB_regression_167,ritanserin,"6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one",Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,5074.0|,0.3,"InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3",R47|,training,,2,778
B3DB_regression_168,chembl401446,"3-[2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile",N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1,9820321.0|,0.3,"InChI=1S/C24H15N3O/c25-16-19-7-4-8-20(13-19)22-15-24(28)27-23-14-18(11-12-21(23)26-22)10-9-17-5-2-1-3-6-17/h1-8,11-14H,15H2,(H,27,28)",R47|,training,,2,778
B3DB_regression_169,nitrazepam,"7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,4506.0|,0.32,"InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)",R47|,training,,2,778
B3DB_regression_170,jnj-16567083,(3-ethyl-2-methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone,CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C,9948645.0|,0.33,"InChI=1S/C20H25NO2/c1-4-14-11-17-12-16(7-10-19(17)21-13(14)2)20(22)15-5-8-18(23-3)9-6-15/h7,10-12,15,18H,4-6,8-9H2,1-3H3",R47|,training,,2,778
B3DB_regression_171,schembl6867748,"n-[5-amino-2-(2-methylphenyl)phenyl]-2-[3,5-bis(trifluoromethyl)phenyl]-n,2-dimethylpropanamide",Cc1ccccc1-c1ccc(N)cc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,18546507.0|,0.34,"InChI=1S/C26H24F6N2O/c1-15-7-5-6-8-20(15)21-10-9-19(33)14-22(21)34(4)23(35)24(2,3)16-11-17(25(27,28)29)13-18(12-16)26(30,31)32/h5-14H,33H2,1-4H3",R47|,training,,2,778
B3DB_regression_172,oxymorphone,"(4r,4as,7ar,12bs)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,5284604.0|,0.35,"InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1",R25|,training,,2,778
B3DB_regression_173,(r)-halothane,"(2r)-2-bromo-2-chloro-1,1,1-trifluoroethane",FC(F)(F)[C@H](Cl)Br,445258.0|,0.35,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",R48|,training,,2,778
B3DB_regression_175,128915-56-0,"(2s,6s)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene",Clc1ccc2c(c1)[C@H]1CNC[C@@H]1c1ccccc1O2,44568616.0|,0.39,"InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14-/m1/s1",R8|,training,,2,778
B3DB_regression_176,,,COc1cc2c(c(CN[C@H]3CCCN[C@@H]3c3ccccc3)c1)OCC2,nan|,0.39,"InChI=1S/C21H26N2O2/c1-24-18-12-16-9-11-25-21(16)17(13-18)14-23-19-8-5-10-22-20(19)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22-23H,5,8-11,14H2,1H3/t19-,20+/m0/s1",R48|,training,,2,778
B3DB_regression_177,org-30526,,Cc1cccc2c1Oc1ccccc1C1(O)CNCC21,nan|,0.39,"InChI=1S/C17H17NO2/c1-11-5-4-6-12-14-9-18-10-17(14,19)13-7-2-3-8-15(13)20-16(11)12/h2-8,14,18-19H,9-10H2,1H3",R47|,training,,2,778
B3DB_regression_178,(s)-hydroxyzine,2-[2-[4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol,OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,1548976.0|,0.39,"InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/t21-/m0/s1",R48|,training,,2,778
B3DB_regression_180,nicotine,3-[(2s)-1-methylpyrrolidin-2-yl]pyridine,CN1CCC[C@H]1c1cccnc1,89594.0|,0.4,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",R42|,training,,2,778
B3DB_regression_181,n-(2-cyanoethyl)-2-phenylethylamine,3-(n-ethylanilino)propanenitrile,CCN(CCC#N)c1ccccc1,8995.0|,0.42,"InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3",R20|,training,,2,778
B3DB_regression_182,(r)-(-)-isoflurane,"(2r)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane",FC(F)O[C@H](Cl)C(F)(F)F,11095291.0|,0.42,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1",R48|,training,,2,778
B3DB_regression_183,3-[(2-phenylethyl)amino]propanenitrile,3-(2-phenylethylamino)propanenitrile,N#CCCNCCc1ccccc1,3155309.0|,0.42,"InChI=1S/C11H14N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7,9-10H2",R25|,training,,2,778
B3DB_regression_184,chembl225032,"5-cycloheptyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one",CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12,11537456.0|,0.43,"InChI=1S/C18H22N4OS/c1-21(2)13-9-10-19-17-14(13)15-16(24-17)18(23)22(11-20-15)12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3",R20|,training,chemical name corrected,2,778
B3DB_regression_185,piperidinederivatives 3,n-[4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]butyl]quinoline-4-carboxamide,O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccnc2ccccc12,69973370.0|,0.48,"InChI=1S/C26H28F3N3O2/c27-26(28,29)19-6-5-7-21(18-19)34-20-11-16-32(17-12-20)15-4-3-13-31-25(33)23-10-14-30-24-9-2-1-8-22(23)24/h1-2,5-10,14,18,20H,3-4,11-13,15-17H2,(H,31,33)",R47|,training,,2,778
B3DB_regression_186,schembl680675,"(1r)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C,44246749.0|,0.51,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14?,18?,19-/m1/s1",R43|,training,,2,778
B3DB_regression_187,clotiazepam,"5-(2-chlorophenyl)-7-ethyl-1-methyl-3h-thieno[2,3-e][1,4]diazepin-2-one",CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,2811.0|,0.51,"InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3",R47|,training,,2,778
B3DB_regression_189,zipr-dopa(p)2,,C/C(=C(\CCOC(=O)C(N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)SSC(C)C)N(C)C=O,nan|,0.53,"InChI=1S/C29H44N2O7S2/c1-18(2)39-40-24(19(3)31(10)17-32)13-14-36-25(33)21(30)15-20-11-12-22(37-26(34)28(4,5)6)23(16-20)38-27(35)29(7,8)9/h11-12,16-18,21H,13-15,30H2,1-10H3/b24-19-",R25|,training,,2,778
B3DB_regression_190,codeine,"(4ar,7s,7ar)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4C(C2)N(C)CCC341,23872050.0|,0.55,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12?,13-,17-,18?/m0/s1",R43|,training,,2,778
B3DB_regression_191,isocodeine,"(4r,4ar,7r,7ar,12bs)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,5324288.0|,0.55,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1",R48|,training,,2,778
B3DB_regression_194,n-(2-amino-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide,n-(2-amino-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide,CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1,76511930.0|,0.56,"InChI=1S/C25H28N4O/c1-28-13-15-29(16-14-28)18-19-7-9-21(10-8-19)25(30)27-24-17-22(11-12-23(24)26)20-5-3-2-4-6-20/h2-12,17H,13-16,18,26H2,1H3,(H,27,30)",R47|,training,,2,778
B3DB_regression_195,2-(aminomethyl)-6-methoxyphenol,2-(aminomethyl)-6-methoxyphenol,COc1cccc(CN)c1O,16775572.0|,0.56,"InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3",R47|,training,,2,778
B3DB_regression_196,oxycodone,"(4r,4ar,7ar,12bs)-9-methoxy-3-methyl-1,2,4,4a,7a,11a,12a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COC1=C2O[C@H]3C(=O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@@]34CCN5C,54373571.0|,0.57,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,10-12,15,17H,7-9H2,1-2H3/t10?,11-,12+,15?,17-,18-/m0/s1",R25|,training,,2,778
B3DB_regression_197,lubeluzole,"1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)c(F)c2)CC1,9932580.0|,0.59,"InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3",R25|,training,,2,778
B3DB_regression_198,lubeluzole,"(2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1,65998.0|,0.59,"InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1",R47|,training,,2,778
B3DB_regression_199,schembl12684742,n-(2-aminophenyl)-4-[(dimethylamino)methyl]benzamide,CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1,53245487.0|,0.6,"InChI=1S/C16H19N3O/c1-19(2)11-12-7-9-13(10-8-12)16(20)18-15-6-4-3-5-14(15)17/h3-10H,11,17H2,1-2H3,(H,18,20)",R47|,training,,2,778
B3DB_regression_200,schembl6947600,"2-methyl-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(2,2,2-trifluoroethyl)pyrimidine-5-carbonitrile",Cc1nc(N2CCc3ccccc3CC2)c(C#N)c(=O)n1CC(F)(F)F,22004013.0|,0.6,"InChI=1S/C18H17F3N4O/c1-12-23-16(15(10-22)17(26)25(12)11-18(19,20)21)24-8-6-13-4-2-3-5-14(13)7-9-24/h2-5H,6-9,11H2,1H3",R47|,training,,2,778
B3DB_regression_201,s-oxazepam,"(3s)-7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1O,667436.0|,0.61,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/t15-/m0/s1",R48|,training,,2,778
B3DB_regression_202,jnj-2408068,2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol,Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc3c(C)cccc32)n1,511013.0|,0.63,"InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)",R47|,training,,2,778
B3DB_regression_203,chembl204958,"n-[[3,5-bis(trifluoromethyl)phenyl]methyl]-n-methyl-4-(2-methylphenyl)pyridine-3-carboxamide",Cc1ccccc1-c1ccncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,9846662.0|,0.68,"InChI=1S/C23H18F6N2O/c1-14-5-3-4-6-18(14)19-7-8-30-12-20(19)21(32)31(2)13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h3-12H,13H2,1-2H3",R47|,training,,2,778
B3DB_regression_204,schembl6578223,"2-[5-[3-[(dimethylamino)methyl]phenyl]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanol",COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(CCO)n2)cc1,21180284.0|,0.71,"InChI=1S/C20H24N4O2/c1-23(2)14-15-5-4-6-17(13-15)20-21-19(22-24(20)11-12-25)16-7-9-18(26-3)10-8-16/h4-10,13,25H,11-12,14H2,1-3H3",R47|,training,,2,778
B3DB_regression_205,chembl390021,6-(3-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol,Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1,44427373.0|,0.73,"InChI=1S/C29H28FNO3/c30-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-31-15-2-1-3-16-31/h4-14,19-20,32H,1-3,15-18H2",R47|,training,,2,778
B3DB_regression_206,"n-hexyl-2,2-diphenylacetamide","n-hexyl-2,2-diphenylacetamide",CCCCCCNC(=O)C(c1ccccc1)c1ccccc1,4080062.0|,0.74,"InChI=1S/C20H25NO/c1-2-3-4-11-16-21-20(22)19(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15,19H,2-4,11,16H2,1H3,(H,21,22)",R47|,training,,2,778
B3DB_regression_207,jhw 007,,CCCCN1C2CC[C@@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,nan|,0.74,"InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3/t21-,22?,23-/m1/s1",R25|,training,,2,778
B3DB_regression_208,ctk7e5530,n-[3-(aminomethyl)phenyl]naphthalene-2-carboxamide,NCc1cccc(NC(=O)c2ccc3ccccc3c2)c1,16777599.0|,0.74,"InChI=1S/C18H16N2O/c19-12-13-4-3-7-17(10-13)20-18(21)16-9-8-14-5-1-2-6-15(14)11-16/h1-11H,12,19H2,(H,20,21)",R47|,training,,2,778
B3DB_regression_209,jhw-007,"(1r,5s)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane",CCCCN1[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,10091491.0|,0.75,"InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3/t21-,22+,23?",R20|,training,chemical name corrected,2,778
B3DB_regression_210,,,CN(C)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,nan|,0.77,"InChI=1S/C20H21N3OS/c1-23(2)13-14-5-7-15(8-6-14)20(24)22-18-12-16(9-10-17(18)21)19-4-3-11-25-19/h3-12H,13,21H2,1-2H3,(H,22,24)",R47|,training,,2,778
B3DB_regression_211,tripyrolidine,2-[(z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine,Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1,688585.0|,0.77,"InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11-",R47|,training,,2,778
B3DB_regression_212,piperazinederivatives 12,n-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,3038495.0|,0.78,"InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)",R47|,training,,2,778
B3DB_regression_213,"(1r,2s)-2-(4-fluorophenyl)cyclopropan-1-amine","(1r,2s)-2-(4-fluorophenyl)cyclopropan-1-amine",N[C@@H]1C[C@H]1c1ccc(F)cc1,3082666.0|,0.81,"InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2/t8-,9+/m0/s1",R20|,training,chemical name corrected,2,778
B3DB_regression_214,s113 amitryptalline,,CN(C)CCCN1c2ccccc2CCC2CCCCCC21,nan|,0.83,"InChI=1S/C20H32N2/c1-21(2)15-8-16-22-19-11-5-3-4-9-17(19)13-14-18-10-6-7-12-20(18)22/h6-7,10,12,17,19H,3-5,8-9,11,13-16H2,1-2H3",R47|,training,,2,778
B3DB_regression_215,zinc1677753,"3-(9h-acridin-10-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCN1c2ccccc2Cc2ccccc21,240090.0|,0.83,"InChI=1S/C18H22N2/c1-19(2)12-7-13-20-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)20/h3-6,8-11H,7,12-14H2,1-2H3",R35|,training,,2,778
B3DB_regression_217,schembl18653512,n-(2-amino-5-phenylphenyl)-4-[(dimethylamino)methyl]benzamide,CN(C)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1,53245431.0|,0.88,"InChI=1S/C22H23N3O/c1-25(2)15-16-8-10-18(11-9-16)22(26)24-21-14-19(12-13-20(21)23)17-6-4-3-5-7-17/h3-14H,15,23H2,1-2H3,(H,24,26)",R47|,training,,2,778
B3DB_regression_218,schembl5966350,"n-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-n-methylpyridine-3-carboxamide",CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnccc1-c1ccccc1Cl,9847664.0|,0.89,"InChI=1S/C22H15ClF6N2O/c1-31(12-13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)20(32)18-11-30-7-6-16(18)17-4-2-3-5-19(17)23/h2-11H,12H2,1H3",R47|,training,,2,778
B3DB_regression_219,piperazinederivatives 7,"n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide",CCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,70696192.0|,0.9,"InChI=1S/C21H31Cl2N3O/c1-2-20(27)24-17-8-6-16(7-9-17)10-11-25-12-14-26(15-13-25)19-5-3-4-18(22)21(19)23/h3-5,16-17H,2,6-15H2,1H3,(H,24,27)",R47|,training,,2,778
B3DB_regression_220,(-)-3-methylhexane,(3r)-3-methylhexane,CCC[C@H](C)CC,13800357.0|,0.9,"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1",R48|,training,,2,778
B3DB_regression_221,chembl88330,2-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]ethanol,COc1ccc(-c2cc(NCCO)c3ccccc3n2)cc1,9971682.0|,0.9,"InChI=1S/C18H18N2O2/c1-22-14-8-6-13(7-9-14)17-12-18(19-10-11-21)15-4-2-3-5-16(15)20-17/h2-9,12,21H,10-11H2,1H3,(H,19,20)",R47|,training,,2,778
B3DB_regression_222,"1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(2-iodophenyl)propyl]piperazine","1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(2-iodophenyl)propyl]piperazine",COc1ccc(CCN2CCN(CCCc3ccccc3I)CC2)cc1OC,11627361.0|,0.9,"InChI=1S/C23H31IN2O2/c1-27-22-10-9-19(18-23(22)28-2)11-13-26-16-14-25(15-17-26)12-5-7-20-6-3-4-8-21(20)24/h3-4,6,8-10,18H,5,7,11-17H2,1-2H3",R20|,training,,2,778
B3DB_regression_223,chembl244206,"6-(3,4-difluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol",Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)c(F)c3)ccc2c1,44427374.0|,0.92,"InChI=1S/C29H27F2NO3/c30-27-13-5-21(19-28(27)31)25-11-4-20-18-22(33)6-12-26(20)29(25)35-24-9-7-23(8-10-24)34-17-16-32-14-2-1-3-15-32/h4-13,18-19,33H,1-3,14-17H2",R47|,training,,2,778
B3DB_regression_224,s119,,O=[SH](O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,nan|,0.92,"InChI=1S/C25H32ClN3O3S/c26-20-3-1-5-23(17-20)32-22-10-15-28(16-11-22)14-9-21-4-2-13-29(21)33(30,31)24-7-6-19-8-12-27-25(19)18-24/h1,3,5-8,12,17-18,21-22,27,33H,2,4,9-11,13-16H2,(H,30,31)",R45|,training,,2,778
B3DB_regression_225,chembl430170,"(2s,3s)-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine",COc1ccc(C(C)(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,44433393.0|,0.98,"InChI=1S/C23H32N2O/c1-23(2,3)19-12-13-21(26-4)18(15-19)16-25-20-11-8-14-24-22(20)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20,22,24-25H,8,11,14,16H2,1-4H3/t20-,22-/m0/s1",R8|,training,,2,778
B3DB_regression_226,chembl2024515,"n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide",CS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,70683583.0|,1.0,"InChI=1S/C19H29Cl2N3O2S/c1-27(25,26)22-16-7-5-15(6-8-16)9-10-23-11-13-24(14-12-23)18-4-2-3-17(20)19(18)21/h2-4,15-16,22H,5-14H2,1H3",R47|,training,,2,778
B3DB_regression_227,clomipramine,"3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,2801.0|,1.04,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3",R47|,training,,2,778
B3DB_regression_228,schembl7050625,4-bromo-n-[4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]butyl]benzamide,O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1,69971149.0|,1.04,"InChI=1S/C23H26BrF3N2O2/c24-19-8-6-17(7-9-19)22(30)28-12-1-2-13-29-14-10-20(11-15-29)31-21-5-3-4-18(16-21)23(25,26)27/h3-9,16,20H,1-2,10-15H2,(H,28,30)",R47|,training,,2,778
B3DB_regression_229,7-k06,,CN1CCC2c3cc(Cl)ccc3Oc3ccccc3C2C1,nan|,1.06,"InChI=1S/C18H18ClNO/c1-20-9-8-13-15-10-12(19)6-7-18(15)21-17-5-3-2-4-14(17)16(13)11-20/h2-7,10,13,16H,8-9,11H2,1H3",R43|,training,,2,778
B3DB_regression_230,chembl2024514,"n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide",CC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,70683582.0|,1.08,"InChI=1S/C20H29Cl2N3O/c1-15(26)23-17-7-5-16(6-8-17)9-10-24-11-13-25(14-12-24)19-4-2-3-18(21)20(19)22/h2-4,16-17H,5-14H2,1H3,(H,23,26)",R47|,training,,2,778
B3DB_regression_231,cp-122721,"(2r,3s)-n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@@H]1c1ccccc1,124559875.0|,1.11,"InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19+/m0/s1",R25|,training,,2,778
B3DB_regression_232,cp-122721,"(2s,3s)-n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,9821217.0|,1.11,"InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1",R20|,training,,2,778
B3DB_regression_233,dizocilpine,"(1s,9r)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene",C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,180081.0|,1.11,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1",R47|,training,,2,778
B3DB_regression_235,piperidinederivatives 2,4-bromo-n-[4-[4-[3-(trifluoromethyl)anilino]piperidin-1-yl]butyl]benzamide,O=C(NCCCCN1CCC(Nc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1,69974186.0|,1.18,"InChI=1S/C23H27BrF3N3O/c24-19-8-6-17(7-9-19)22(31)28-12-1-2-13-30-14-10-20(11-15-30)29-21-5-3-4-18(16-21)23(25,26)27/h3-9,16,20,29H,1-2,10-15H2,(H,28,31)",R47|,training,,2,778
B3DB_regression_236,chembl244205,6-(4-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol,Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1,11720175.0|,1.25,"InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2",R47|,training,,2,778
B3DB_regression_237,schembl6584053,"1-[3-[5-(4-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]phenyl]-n,n-dimethylmethanamine",COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(C)n2)cc1,17807768.0|,1.26,"InChI=1S/C19H22N4O/c1-22(2)13-14-6-5-7-16(12-14)19-20-18(21-23(19)3)15-8-10-17(24-4)11-9-15/h5-12H,13H2,1-4H3",R47|,training,,2,778
B3DB_regression_238,trihexyphenidyl,1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,5572.0|,1.32,"InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2",R47|,training,,2,778
B3DB_regression_239,1-(4-iodophenyl)-4-isopropylpiperazine,1-(4-iodophenyl)-4-propan-2-ylpiperazine,CC(C)N1CCN(c2ccc(I)cc2)CC1,58486189.0|,1.38,"InChI=1S/C13H19IN2/c1-11(2)15-7-9-16(10-8-15)13-5-3-12(14)4-6-13/h3-6,11H,7-10H2,1-2H3",R8|,training,,2,778
B3DB_regression_240,schembl6578579,"1-[3-[2-(methoxymethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-n,n-dimethylmethanamine",COCn1nc(-c2ccc(OC)cc2)nc1-c1cccc(CN(C)C)c1,21180375.0|,1.38,"InChI=1S/C20H24N4O2/c1-23(2)13-15-6-5-7-17(12-15)20-21-19(22-24(20)14-25-3)16-8-10-18(26-4)11-9-16/h5-12H,13-14H2,1-4H3",R47|,training,,2,778
B3DB_regression_241,chembl476108,"4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one",O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,11653679.0|,1.48,"InChI=1S/C21H24ClFN2O/c22-18-6-10-20(11-7-18)25-14-2-13-24(15-16-25)12-1-3-21(26)17-4-8-19(23)9-5-17/h4-11H,1-3,12-16H2",R47|,training,,2,778
B3DB_regression_242,chlorpheniramine,"3-(4-chlorophenyl)-n,n-dimethyl-3-pyridin-2-ylpropan-1-amine",CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,2725.0|,1.53,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",R47|,training,,2,778
B3DB_regression_243,,,CC(C)c1ccc(SCCCC2CCN2C)cc1,nan|,1.7,"InChI=1S/C16H25NS/c1-13(2)14-6-8-16(9-7-14)18-12-4-5-15-10-11-17(15)3/h6-9,13,15H,4-5,10-12H2,1-3H3",R47|,training,,2,778
B3DB_regression_244,sulphasalazine,2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,5339.0|5339.0|5339.0|5339.0|,-2.69,"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)",R2|R2|R25|R46|,training,,2,778
B3DB_regression_246,bbcpd11 (cimetidine analog) (y-g13),2-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine,CCNC(=NCCSCc1ncccc1Br)NC#N,14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|14022517.0|,-2.15,"InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)",R2|R2|R8|R40|R2|R2|R2|R2|R18|R21|R25|R25|R26|R27|R27|R35|R36|R43|R46|R46|R47|R49|R4|,training,,2,778
B3DB_regression_249,"l-701,324",7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1h-quinolin-2-one,O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1,54682505.0|54682505.0|54682505.0|,-2.03,"InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)",R18|R26|R27|,training,,2,778
B3DB_regression_251,icotidine,2-[4-(3-methoxypyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one,COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1,72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|72108.0|,-2.0,"InChI=1S/C21H25N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27)",R2|R2|R2|R2|R5|R8|R11|R12|R18|R21|R25|R26|R27|R27|R35|R36|R39|R40|R43|R46|R47|R48|R49|R49|R4|,training,,2,778
B3DB_regression_252,ro 64-0802,,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@@H]1NCOC,nan|nan|nan|,-1.96,"InChI=1S/C14H26N2O4/c1-4-10(5-2)20-12-7-9(14(17)18)6-11(15)13(12)16-8-19-3/h7,10-13,16H,4-6,8,15H2,1-3H3,(H,17,18)/t11-,12+,13-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_253,temelastine,2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one,Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1,55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|55482.0|,-1.9,"InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)",R5|R2|R2|R2|R2|R8|R11|R12|R18|R21|R25|R26|R27|R27|R36|R39|R43|R46|R47|R48|R49|R49|R40|R4|,training,,2,778
B3DB_regression_256,1848-75-5,"n-phenyl-4,5-dihydro-1h-imidazol-2-amine",c1ccc(NC2=NCCN2)cc1,137235.0|137235.0|137235.0|137235.0|137235.0|137235.0|137235.0|137235.0|,-1.89,"InChI=1S/C9H11N3/c1-2-4-8(5-3-1)12-9-10-6-7-11-9/h1-5H,6-7H2,(H2,10,11,12)",R2|R2|R8|R25|R46|R47|R4|R40|,training,,2,778
B3DB_regression_260,raloxifene,[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,5035.0|5035.0|5035.0|,-1.81,"InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2",R18|R26|R27|,training,,2,778
B3DB_regression_261,telmesteine,"3-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid",CCOC(=O)N1CSCC1C(=O)O,11615393.0|11615393.0|11615393.0|,-1.72,"InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)",R18|R26|R27|,training,,2,778
B3DB_regression_262,chlorambucil,4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|2708.0|,-1.7,"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",R18|R26|R27|R2|R2|R5|R8|R17|R21|R25|R27|R27|R35|R36|R39|R43|R46|R47|R49|R40|,training,,2,778
B3DB_regression_264,flurbiprofen,2-(3-fluoro-4-phenylphenyl)propanoic acid,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,3394.0|3394.0|3394.0|3394.0|3394.0|3394.0|3394.0|3394.0|,-1.68,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)",R2|R2|R18|R20|R25|R26|R27|R46|,training,,2,778
B3DB_regression_265,mannitol (d-mannitol),"hexane-1,2,3,4,5,6-hexol",OCC(O)C(O)C(O)C(O)CO,453.0|453.0|453.0|453.0|453.0|453.0|453.0|453.0|453.0|453.0|453.0|453.0|453.0|453.0|,-1.6,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2",R2|R2|R3|R18|R25|R26|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_266,compound 34,"n-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]acetamide",CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1,14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|14022511.0|,-1.57,"InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)",R2|R2|R8|R40|R3|R3|R12|R18|R25|R26|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|,training,,2,778
B3DB_regression_267,cube-2,,CC(C)CC(=O)c1ccc(OCCCCO)cc1O,nan|nan|nan|,-1.52,"InChI=1S/C15H22O4/c1-11(2)9-14(17)13-6-5-12(10-15(13)18)19-8-4-3-7-16/h5-6,10-11,16,18H,3-4,7-9H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_268,cube-6,,CC(C)CC(=O)c1ccc(OCCCCOc2ccc(CCC(=O)O)c(O)c2)cc1O,nan|nan|nan|,-1.52,"InChI=1S/C24H30O7/c1-16(2)13-22(26)20-9-8-19(15-23(20)27)31-12-4-3-11-30-18-7-5-17(21(25)14-18)6-10-24(28)29/h5,7-9,14-16,25,27H,3-4,6,10-13H2,1-2H3,(H,28,29)",R18|R26|R27|,training,,2,778
B3DB_regression_269,cube-10,,CC(C)CC(=O)c1ccc(OCCCCOc2ccc3ccc(=O)oc3c2)cc1O,nan|nan|nan|,-1.52,"InChI=1S/C24H26O6/c1-16(2)13-21(25)20-9-8-18(14-22(20)26)28-11-3-4-12-29-19-7-5-17-6-10-24(27)30-23(17)15-19/h5-10,14-16,26H,3-4,11-13H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_271,baclofen,4-amino-3-(4-chlorophenyl)butanoic acid,NCC(CC(=O)O)c1ccc(Cl)cc1,2284.0|2284.0|2284.0|2284.0|,-1.52,"InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)",R2|R2|R25|R46|,training,,2,778
B3DB_regression_273,imatinib,4-[(4-methylpiperazin-1-yl)methyl]-n-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,5291.0|5291.0|5291.0|,-1.5,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",R18|R26|R27|,training,,2,778
B3DB_regression_275,4-hydroxyalprazolam,"8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol",Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O,182017.0|182017.0|182017.0|182017.0|182017.0|182017.0|182017.0|182017.0|182017.0|182017.0|182017.0|,-1.48,"InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3",R2|R2|R8|R12|R21|R25|R27|R40|R43|R46|R47|,training,,2,778
B3DB_regression_276,atenolol,,CC(C)NC(O)COc1ccc(CC(N)=O)cc1,nan|nan|nan|,-1.42,"InChI=1S/C13H20N2O3/c1-9(2)15-13(17)8-18-11-5-3-10(4-6-11)7-12(14)16/h3-6,9,13,15,17H,7-8H2,1-2H3,(H2,14,16)",R18|R26|R27|,training,,2,778
B3DB_regression_280,chembl12325,methyl n-[6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1h-benzimidazol-2-yl]carbamate,COC(=O)Nc1nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2[nH]1,9864646.0|9864646.0|9864646.0|,-1.4,"InChI=1S/C19H20N6O3/c1-28-19(27)23-18-21-14-6-5-13(12-15(14)22-18)17(26)25-10-8-24(9-11-25)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H2,21,22,23,27)",R2|R2|R8|,training,,2,778
B3DB_regression_282,,,CCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12,nan|nan|nan|nan|nan|,-1.39,"InChI=1S/C23H18O2/c1-2-25-22-15-14-21(18-11-5-6-12-19(18)22)23(24)20-13-7-9-16-8-3-4-10-17(16)20/h3-15H,2H2,1H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_283,tz-17,"n-(2-methylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1ccccc1NC1=NCCN1,142067.0|142067.0|142067.0|142067.0|142067.0|142067.0|,-1.39,"InChI=1S/C10H13N3/c1-8-4-2-3-5-9(8)13-10-11-6-7-12-10/h2-5H,6-7H2,1H3,(H2,11,12,13)",R2|R2|R25|R47|R4|R40|,training,,2,778
B3DB_regression_285,benzoylecgonine,,CN1[C@H]2CC[C@H]1[C@@H](CC(=O)O)[C@@H](OC(=O)c1ccccc1)C2,nan|nan|nan|,-1.35,"InChI=1S/C17H21NO4/c1-18-12-7-8-14(18)13(10-16(19)20)15(9-12)22-17(21)11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,19,20)/t12-,13+,14-,15-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_287,sk&f 93319,2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-(naphthalen-2-ylmethyl)-1h-pyrimidin-6-one,CN(C)Cc1ccc(CSCCNc2nc(=O)c(Cc3ccc4ccccc4c3)c[nH]2)o1,14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|14022522.0|,-1.3,"InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)",R40|R2|R2|R2|R2|R8|R12|R18|R25|R26|R27|R35|R36|R43|R46|R47|R48|R49|R49|R4|,training,,2,778
B3DB_regression_288,sb-271406,5-chloro-n-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide,COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,5312149.0|5312149.0|5312149.0|,-1.3,"InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_289,indomethacin,2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|3715.0|,-1.3,"InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)",R5|R2|R2|R3|R3|R8|R11|R12|R17|R18|R21|R25|R26|R27|R27|R35|R36|R38|R41|R43|R46|R47|R49|R49|R50|R40|,training,,2,778
B3DB_regression_290,skf 93319,,COc1cccnc1CCCCNc1ncc(Cc2cccc(C)n2)c(=O)[nH]1,nan|nan|,-1.3,"InChI=1S/C21H25N5O2/c1-15-7-5-8-17(25-15)13-16-14-24-21(26-20(16)27)23-11-4-3-9-18-19(28-2)10-6-12-22-18/h5-8,10,12,14H,3-4,9,11,13H2,1-2H3,(H2,23,24,26,27)",R36|R47|,training,,2,778
B3DB_regression_291,4794-83-6,"n-(2,4-dimethylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1ccc(NC2=NCCN2)c(C)c1,12296938.0|12296938.0|12296938.0|12296938.0|12296938.0|12296938.0|12296938.0|12296938.0|12296938.0|,-1.3,"InChI=1S/C11H15N3/c1-8-3-4-10(9(2)7-8)14-11-12-5-6-13-11/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14)",R2|R2|R2|R2|R25|R46|R47|R4|R40|,training,,2,778
B3DB_regression_292,schembl1704876,"n-(2,6-dichlorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide",Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,16655839.0|16655839.0|16655839.0|,-1.3,"InChI=1S/C21H23Cl2N7O2S/c1-13-25-17(11-18(26-13)30-7-5-29(6-8-30)9-10-31)27-21-24-12-16(33-21)20(32)28-19-14(22)3-2-4-15(19)23/h2-4,11-12,31H,5-10H2,1H3,(H,28,32)(H,24,25,26,27)",R18|R26|R27|,training,,2,778
B3DB_regression_295,diclofenac,"2-[2-(2,6-dichloroanilino)phenyl]acetic acid",O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,3033.0|3033.0|3033.0|,-1.3,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",R18|R26|R27|,training,,2,778
B3DB_regression_297,schembl13579049,"2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2,3-dihydroindol-3-yl]acetic acid",COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1,53394319.0|53394319.0|53394319.0|,-1.26,"InChI=1S/C19H18ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9,11,15H,10H2,1-2H3,(H,22,23)",R2|R2|R8|,training,,2,778
B3DB_regression_298,zinc27644005,"2-[(2s,3r)-1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2,3-dihydroindol-3-yl]acetic acid",COc1ccc2c(c1)[C@@H](CC(=O)O)[C@H](C)N2C(=O)c1ccc(Cl)cc1,35025677.0|35025677.0|,-1.26,"InChI=1S/C19H18ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9,11,15H,10H2,1-2H3,(H,22,23)/t11-,15-/m0/s1",R47|R48|,training,,2,778
B3DB_regression_299,p-phenylbenzoic acid,4-phenylbenzoic acid,O=C(O)c1ccc(-c2ccccc2)cc1,66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|66724.0|,-1.26,"InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)",R2|R2|R8|R21|R25|R27|R41|R43|R46|R47|R40|R3|R38|,training,,2,778
B3DB_regression_300,ls-190695,"(e)-1-n'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-n-methyl-2-nitroethene-1,1-diamine",CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|3001055.0|,-1.23,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",R2|R2|R11|R25|R39|R43|R46|R47|R49|R49|R50|R4|R40|,training,,2,778
B3DB_regression_301,ranitidine,,CN/C(=N\C[N+](=O)[O-])NCCSCc1coc(CN(C)C)c1,nan|nan|nan|,-1.23,"InChI=1S/C13H23N5O3S/c1-14-13(16-10-18(19)20)15-4-5-22-9-11-6-12(21-8-11)7-17(2)3/h6,8H,4-5,7,9-10H2,1-3H3,(H2,14,15,16)",R18|R26|R27|,training,,2,778
B3DB_regression_302,chembl1907165,n-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-n'-methyl-2-nitroethanimidamide,CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,9883333.0|9883333.0|,-1.23,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5H,6-10H2,1-3H3,(H,14,15)",R2|R2|,training,,2,778
B3DB_regression_303,ranitidine base,"1-n'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-n-methyl-2-nitroethene-1,1-diamine",CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,5039.0|5039.0|5039.0|5039.0|5039.0|5039.0|,-1.23,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3",R8|R12|R21|R27|R36|R49|,training,,2,778
B3DB_regression_304,,,CNC(C[N+](=O)[O-])=NCCSc1ccc(CN(C)C)o1,nan|nan|,-1.23,"InChI=1S/C12H20N4O3S/c1-13-11(9-16(17)18)14-6-7-20-12-5-4-10(19-12)8-15(2)3/h4-5H,6-9H2,1-3H3,(H,13,14)",R2|R2|,training,,2,778
B3DB_regression_306,compound 5,,CO[C@H]1CN(CC2Cc3ccc(NC(=O)C(C)C)cc3C2)CCC1n1c(C)nc2cc(C)ccc21,nan|nan|nan|,-1.22,"InChI=1S/C29H38N4O2/c1-18(2)29(34)31-24-8-7-22-13-21(14-23(22)15-24)16-32-11-10-27(28(17-32)35-5)33-20(4)30-25-12-19(3)6-9-26(25)33/h6-9,12,15,18,21,27-28H,10-11,13-14,16-17H2,1-5H3,(H,31,34)/t21?,27?,28-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_308,bufotenine,3-[2-(dimethylamino)ethyl]-1h-indol-5-ol,CN(C)CCc1c[nH]c2ccc(O)cc12,10257.0|10257.0|10257.0|,-1.19,"InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_310,72801-60-6,"2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine",NC(N)=Nc1nc(-c2cccc(N)c2)cs1,14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|14022509.0|,-1.15,"InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15)",R18|R26|R27|R4|R2|R2|R3|R3|R8|R12|R21|R25|R27|R35|R36|R38|R40|R41|R43|R46|R47|R48|R49|R49|,training,,2,778
B3DB_regression_312,az599,"[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1h-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone",CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2,24894028.0|24894028.0|24894028.0|24894028.0|24894028.0|,-1.15,"InChI=1S/C25H35N3O4S/c1-3-33(30,31)28-23-5-4-19(25(29)26-11-6-18(2)7-12-26)16-21(23)22-17-27(13-8-24(22)28)20-9-14-32-15-10-20/h4-5,16,18,20H,3,6-15,17H2,1-2H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_313,miltefosine,hexadecyl 2-(trimethylazaniumyl)ethyl phosphate,CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C,3600.0|3600.0|3600.0|3600.0|3600.0|,-1.14,"InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3/p+1",R20|R2|R2|R25|R46|,training,,2,778
B3DB_regression_314,bbcpd17,,CN(C)Cc1ccc(SCCNc2[nH]ccc2[N+](=O)[O-])o1,nan|nan|nan|nan|,-1.12,"InChI=1S/C13H18N4O3S/c1-16(2)9-10-3-4-12(20-10)21-8-7-15-13-11(17(18)19)5-6-14-13/h3-6,14-15H,7-9H2,1-2H3",R3|R38|R41|R43|,training,,2,778
B3DB_regression_315,sulpiride,n-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,5355.0|5355.0|5355.0|,-1.11,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",R18|R26|R27|,training,,2,778
B3DB_regression_319,lupitidine (y-g5; skf93479),2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one,Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1,4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|4375468.0|,-1.1,"InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27)",R5|R2|R2|R3|R11|R12|R18|R25|R26|R27|R35|R36|R38|R39|R41|R43|R46|R47|R48|R49|R49|R4|R2|R2|R8|R40|,training,,2,778
B3DB_regression_321,amiodarone,"(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone",CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,2157.0|2157.0|2157.0|,-1.08,"InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3",R18|R26|R27|,training,,2,778
B3DB_regression_322,lupitidine,2-[2-[[5-(2-aminopropan-2-yl)furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one;trihydrochloride,Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1,51671.0|51671.0|51671.0|51671.0|51671.0|51671.0|51671.0|51671.0|51671.0|,-1.06,"InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)",R21|R27|R21|R25|R27|R46|R8|R2|R2|,training,,2,778
B3DB_regression_323,zolmitriptan,"(4s)-4-[[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]methyl]-1,3-oxazolidin-2-one",CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,60857.0|60857.0|60857.0|,-1.04,"InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_325,proc-19m,,CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1,nan|nan|nan|,-1.0,"InChI=1S/C29H39N3O3/c1-29(2,3)24-10-8-23(9-11-24)28(34)31-19-20-32(27(33)22-31)25-12-14-26(15-13-25)35-21-7-18-30-16-5-4-6-17-30/h8-15H,4-7,16-22H2,1-3H3",R18|R26|R27|,training,,2,778
B3DB_regression_326,chembl68445,2-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]oxyacetic acid,CCC(NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,16207207.0|16207207.0|16207207.0|,-1.0,"InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)",R18|R26|R27|,training,,2,778
B3DB_regression_327,oseltamivir,,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](NCOC)[C@@H](N)C1,nan|nan|nan|,-1.0,"InChI=1S/C16H30N2O4/c1-5-12(6-2)22-14-9-11(16(19)21-7-3)8-13(17)15(14)18-10-20-4/h9,12-15,18H,5-8,10,17H2,1-4H3/t13-,14+,15-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_328,cadralazine,,CCOC(=O)NNc1ccc(N(CC(C)O)C(C)C)nn1,nan|nan|nan|,-1.0,"InChI=1S/C13H23N5O3/c1-5-21-13(20)17-15-11-6-7-12(16-14-11)18(9(2)3)8-10(4)19/h6-7,9-10,19H,5,8H2,1-4H3,(H,14,15)(H,17,20)",R18|R26|R27|,training,,2,778
B3DB_regression_329,compound 17,"n,n-dimethyl-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]acetamide",CN(C)C(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O,11003252.0|11003252.0|11003252.0|11003252.0|11003252.0|11003252.0|,-1.0,"InChI=1S/C21H19N5O2/c1-24(2)19(28)14-26-18(27)12-11-16(22-26)20-17-10-6-7-13-25(17)23-21(20)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3",R2|R2|R4|R8|R40|R47|,training,,2,778
B3DB_regression_332,pfizer compound 13,,COc1cc2c(cc1CNC1C3CCN(C3)C1C(c1ccccc1)c1ccccc1)N(S(C)(=O)=O)CC2,nan|nan|nan|nan|nan|nan|nan|nan|,-1.0,"InChI=1S/C30H35N3O3S/c1-36-27-18-23-14-16-33(37(2,34)35)26(23)17-25(27)19-31-29-24-13-15-32(20-24)30(29)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,24,28-31H,13-16,19-20H2,1-2H3",R2|R2|R4|R8|R25|R40|R46|R47|,training,,2,778
B3DB_regression_333,ro65-7674,"10-(benzenesulfonyl)-11-methylsulfanyl-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene",CSc1nn2c(N3CCNCC3)c3c(nc2c1S(=O)(=O)c1ccccc1)CCC3,6918479.0|6918479.0|6918479.0|,-1.0,"InChI=1S/C20H23N5O2S2/c1-28-19-17(29(26,27)14-6-3-2-4-7-14)18-22-16-9-5-8-15(16)20(25(18)23-19)24-12-10-21-11-13-24/h2-4,6-7,21H,5,8-13H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_336,ridogrel,5-[(z)-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid,O=C(O)CCCCO/N=C(\c1cccnc1)c1cccc(C(F)(F)F)c1,5362391.0|5362391.0|5362391.0|5362391.0|,-1.0,"InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17-",R2|R2|R25|R46|,training,,2,778
B3DB_regression_337,chembl1185227,4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one,O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1,15986375.0|15986375.0|15986375.0|,-1.0,"InChI=1S/C30H36N4O4/c35-28-21-33(30(37)23-7-5-22(6-8-23)29(36)32-15-2-16-32)19-20-34(28)25-9-11-26(12-10-25)38-27-13-17-31(18-14-27)24-3-1-4-24/h5-12,24,27H,1-4,13-21H2",R18|R26|R27|,training,,2,778
B3DB_regression_338,"takle-2; l-779,450",2-chloro-5-(2-phenyl-5-pyridin-4-yl-1h-imidazol-4-yl)phenol,Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl,9950176.0|9950176.0|9950176.0|,-1.0,"InChI=1S/C20H14ClN3O/c21-16-7-6-15(12-17(16)25)19-18(13-8-10-22-11-9-13)23-20(24-19)14-4-2-1-3-5-14/h1-12,25H,(H,23,24)",R18|R26|R27|,training,,2,778
B3DB_regression_339,anabet,"5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol",CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,4411.0|4411.0|4411.0|4411.0|,-0.95,"InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3",R2|R2|R25|R46|,training,,2,778
B3DB_regression_343,prazosin,"[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone",COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,4893.0|4893.0|4893.0|4893.0|,-0.9,"InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)",R2|R2|R25|R46|,training,,2,778
B3DB_regression_344,glibenclamide,5-chloro-n-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,3488.0|3488.0|3488.0|3488.0|,-0.9,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",R2|R2|R25|R46|,training,,2,778
B3DB_regression_345,prednisone,,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC2(O)C(=O)CO,nan|nan|nan|,-0.9,"InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21?/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_346,161105-56-2,2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-2-ol,COc1ccc(C(C)(C)O)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,6426129.0|6426129.0|6426129.0|6426129.0|6426129.0|6426129.0|6426129.0|6426129.0|,-0.89,"InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3",R25|R46|R47|R4|R2|R2|R8|R40|,training,,2,778
B3DB_regression_347,l001588,"n-[1-[(6-aminopyridin-2-yl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide",Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCC(F)(F)C3)CC2)n1,19349126.0|19349126.0|19349126.0|19349126.0|19349126.0|19349126.0|19349126.0|19349126.0|,-0.89,"InChI=1S/C24H30F2N4O2/c25-23(26)12-9-18(15-23)24(32,17-5-2-1-3-6-17)22(31)29-19-10-13-30(14-11-19)16-20-7-4-8-21(27)28-20/h1-8,18-19,32H,9-16H2,(H2,27,28)(H,29,31)",R18|R26|R27|R47|R4|R2|R2|R40|,training,,2,778
B3DB_regression_348,4201-26-7,"n-(4-chloro-2-methylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1cc(Cl)ccc1NC1=NCCN1,77870.0|77870.0|77870.0|77870.0|77870.0|77870.0|77870.0|,-0.87,"InChI=1S/C10H12ClN3/c1-7-6-8(11)2-3-9(7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)",R2|R2|R8|R25|R47|R4|R40|,training,,2,778
B3DB_regression_349,takle-1; sb-590885,,CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\CO)c(-c3ccncc3)[nH]2)cc1,nan|nan|nan|,-0.85,"InChI=1S/C28H29N5O2/c1-33(2)15-16-35-23-7-3-20(4-8-23)28-31-26(19-11-13-29-14-12-19)27(32-28)22-5-9-24-21(17-22)6-10-25(24)30-18-34/h3-5,7-9,11-14,17,34H,6,10,15-16,18H2,1-2H3,(H,31,32)/b30-25+",R18|R26|R27|,training,,2,778
B3DB_regression_350,sulfamethoxypyridazine,4-amino-n-(6-methoxypyridazin-3-yl)benzenesulfonamide,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,5330.0|5330.0|5330.0|,-0.85,"InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",R18|R26|R27|,training,,2,778
B3DB_regression_354,"tiotidine (skb10, y-g10)","1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine",CN/C(=N\CCSCc1csc(NC(=N)N)n1)NC#N,50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|50287.0|,-0.8,"InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)",R27|R3|R11|R12|R18|R21|R25|R26|R27|R36|R38|R39|R41|R43|R46|R47|R48|R49|R4|R2|R2|R8|R40|R5|,training,,2,778
B3DB_regression_355,chembl213760,"5-(4-ethylphenyl)-13-[methyl(2-pyridin-2-ylethyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one",CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1,44416780.0|44416780.0|44416780.0|44416780.0|,-0.8,"InChI=1S/C25H23N5OS/c1-3-17-7-9-19(10-8-17)30-16-28-22-21-20(11-14-27-24(21)32-23(22)25(30)31)29(2)15-12-18-6-4-5-13-26-18/h4-11,13-14,16H,3,12,15H2,1-2H3",R2|R2|R25|R46|,training,,2,778
B3DB_regression_356,colchicine,"n-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl)acetamide",COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,2833.0|2833.0|2833.0|2833.0|,-0.8,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)",R2|R2|R25|R46|,training,,2,778
B3DB_regression_357,risperidone-9-oh,,Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2O,nan|nan|nan|,-0.8,"InChI=1S/C24H28FN3O3/c1-15-18(24(30)28-9-2-3-21(29)23(28)26-15)8-12-27-10-6-16(7-11-27)20-14-31-22-13-17(25)4-5-19(20)22/h4-5,13-14,16,21,29H,2-3,6-12H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_358,levodopa,"(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid",N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,6047.0|6047.0|6047.0|6047.0|,-0.8,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",R5|R21|R8|R39|,training,,2,778
B3DB_regression_359,d-phenylalanine-l-proline,,N[C@H](Cc1ccccc1)C(=O)ON1CCC[C@H]1C(=O)O,nan|nan|nan|nan|,-0.8,"InChI=1S/C14H18N2O4/c15-11(9-10-5-2-1-3-6-10)14(19)20-16-8-4-7-12(16)13(17)18/h1-3,5-6,11-12H,4,7-9,15H2,(H,17,18)/t11-,12+/m1/s1",R2|R2|R25|R46|,training,,2,778
B3DB_regression_361,penicillic acid,"(2e)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid",C=C(C)C(=O)/C(=C\C(=O)O)OC,5385314.0|5385314.0|5385314.0|5385314.0|,-0.79,"InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4+",R2|R2|R25|R46|,training,,2,778
B3DB_regression_362,irie-16c,4-[(1-acetylpiperidin-4-yl)methoxy]-2-cyano-n-methyl-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)=O)CC1,44579173.0|44579173.0|44579173.0|,-0.79,"InChI=1S/C25H36N6O3/c1-17(32)31-12-6-19(7-13-31)16-34-24-21(23(33)27-2)22(29-20(14-26)30-24)28-15-18-4-10-25(11-5-18)8-3-9-25/h18-19H,3-13,15-16H2,1-2H3,(H,27,33)(H,28,29,30)",R27|R18|R26|,training,,2,778
B3DB_regression_364,n-methylthiazolium-dcka,,Cc1c(CCOC(=O)c2cc(=O)c3c(Cl)cc(Cl)cc3[nH]2)sc[n+]1C,nan|nan|nan|nan|nan|,-0.78,"InChI=1S/C17H14Cl2N2O3S/c1-9-15(25-8-21(9)2)3-4-24-17(23)13-7-14(22)16-11(19)5-10(18)6-12(16)20-13/h5-8H,3-4H2,1-2H3/p+1",R2|R2|R20|R25|R46|,training,,2,778
B3DB_regression_365,levodopa,"2-amino-3-(3,4-dihydroxyphenyl)propanoic acid",NC(Cc1ccc(O)c(O)c1)C(=O)O,836.0|836.0|836.0|836.0|836.0|836.0|836.0|836.0|836.0|836.0|,-0.77,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)",R27|R43|R2|R2|R12|R25|R35|R46|R47|R40|,training,,2,778
B3DB_regression_368,chembl344991,4-benzyl-n-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-nitro-1h-pyrrol-2-amine,CN(C)Cc1ccc(CSCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1,14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|14022484.0|,-0.73,"InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3",R2|R2|R8|R40|R3|R12|R21|R25|R27|R36|R38|R41|R43|R46|R47|R48|R49|R49|R4|,training,,2,778
B3DB_regression_369,bbcpd60,,CN(C)Cc1ccc(SCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1,nan|nan|nan|nan|nan|nan|nan|,-0.73,"InChI=1S/C20H24N4O3S/c1-23(2)14-17-8-9-18(27-17)28-11-10-21-20-19(24(25)26)16(13-22-20)12-15-6-4-3-5-7-15/h3-9,13,21-22H,10-12,14H2,1-2H3",R2|R2|R8|R3|R38|R41|R43|,training,,2,778
B3DB_regression_370,b-057,,CN(C)Cc1ccc(CSCCNc2[nH]ccc2Cc2ccccc2)o1,nan|nan|nan|,-0.73,"InChI=1S/C21H27N3OS/c1-24(2)15-19-8-9-20(25-19)16-26-13-12-23-21-18(10-11-22-21)14-17-6-4-3-5-7-17/h3-11,22-23H,12-16H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_373,"alfentanil, rapifen",,CCCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,nan|nan|nan|,-0.71,"InChI=1S/C22H34N6O3/c1-4-9-20(29)28(19-10-7-6-8-11-19)22(18-31-3)12-14-25(15-13-22)16-17-27-21(30)26(5-2)23-24-27/h6-8,10-11H,4-5,9,12-18H2,1-3H3",R18|R26|R27|,training,,2,778
B3DB_regression_376,levocabastine hydrochloride,1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid,CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1,3915.0|3915.0|3915.0|3915.0|3915.0|,-0.7,"InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)",R2|R2|R25|R46|R47|,training,,2,778
B3DB_regression_377,"5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine","5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine",CC1N=C(N)Nc2cccc(Cl)c21,16006492.0|16006492.0|16006492.0|16006492.0|16006492.0|,-0.7,"InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)",R2|R2|R20|R25|R46|,training,,2,778
B3DB_regression_378,2-o-methyl-paf (c),(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate,CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC,1393.0|1393.0|1393.0|1393.0|1393.0|,-0.7,"InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1",R20|R2|R2|R25|R46|,training,,2,778
B3DB_regression_380,chembl239099,4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile,N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1,15987108.0|15987108.0|15987108.0|,-0.7,"InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2",R18|R26|R27|,training,,2,778
B3DB_regression_381,granisetron,1-methyl-n-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,3510.0|3510.0|3510.0|3510.0|3510.0|3510.0|3510.0|3510.0|3510.0|3510.0|,-0.69,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)",R2|R2|R8|R21|R25|R27|R43|R46|R47|R36|,training,,2,778
B3DB_regression_382,chembl476130,2-cyano-n-methyl-4-(piperidin-4-ylmethoxy)-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1,44579171.0|44579171.0|44579171.0|,-0.67,"InChI=1S/C23H34N6O2/c1-25-21(30)19-20(27-14-16-3-9-23(10-4-16)7-2-8-23)28-18(13-24)29-22(19)31-15-17-5-11-26-12-6-17/h16-17,26H,2-12,14-15H2,1H3,(H,25,30)(H,27,28,29)",R18|R26|R27|,training,,2,778
B3DB_regression_383,7-hydroxy risperidone,"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one",Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2,475100.0|475100.0|475100.0|475100.0|475100.0|475100.0|,-0.67,"InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3",R2|R2|R8|R40|R21|R27|,training,,2,778
B3DB_regression_385,,,O=C(O)c1cc[nH]c1NCCSCc1ncccc1Br,nan|nan|nan|nan|,-0.67,"InChI=1S/C13H14BrN3O2S/c14-10-2-1-4-15-11(10)8-20-7-6-17-12-9(13(18)19)3-5-16-12/h1-5,16-17H,6-8H2,(H,18,19)",R2|R2|R8|R48|,training,,2,778
B3DB_regression_386,bbcpd12 (cimetidine derivative) (skb15),n-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethyl]-3-nitro-1h-pyrrol-2-amine,O=[N+]([O-])c1cc[nH]c1NCCSCc1ncccc1Br,14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|14022480.0|,-0.67,"InChI=1S/C12H13BrN4O2S/c13-9-2-1-4-14-10(9)8-20-7-6-16-12-11(17(18)19)3-5-15-12/h1-5,15-16H,6-8H2",R2|R2|R8|R40|R3|R3|R4|R12|R21|R25|R27|R38|R38|R41|R41|R43|R46|R47|R49|R49|,training,,2,778
B3DB_regression_387,b-049,,O=[N+]([O-])c1[nH]ccc1NCCSCc1ncccc1Br,nan|nan|nan|,-0.67,"InChI=1S/C12H13BrN4O2S/c13-9-2-1-4-14-11(9)8-20-7-6-15-10-3-5-16-12(10)17(18)19/h1-5,15-16H,6-8H2",R18|R26|R27|,training,,2,778
B3DB_regression_389,112598-30-8,3-nitro-n-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1h-pyrrol-2-amine,O=[N+]([O-])c1cc[nH]c1NCCSCc1ccccn1,14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|14022481.0|,-0.66,"InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2",R2|R2|R8|R40|R3|R3|R4|R12|R18|R21|R25|R26|R27|R27|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|,training,,2,778
B3DB_regression_390,prazosin,"[4-(6,7-dimethoxy-4-methylquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone",COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(C)c2cc1OC,149104152.0|149104152.0|149104152.0|,-0.66,"InChI=1S/C20H22N4O4/c1-13-14-11-17(26-2)18(27-3)12-15(14)22-20(21-13)24-8-6-23(7-9-24)19(25)16-5-4-10-28-16/h4-5,10-12H,6-9H2,1-3H3",R18|R26|R27|,training,,2,778
B3DB_regression_391,tolonidine,"n-(2-chloro-4-methylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1ccc(NC2=NCCN2)c(Cl)c1,72138.0|72138.0|72138.0|72138.0|72138.0|72138.0|72138.0|,-0.65,"InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)",R25|R47|R4|R2|R2|R8|R40|,training,,2,778
B3DB_regression_393,norverapamil,"2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile",COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,104972.0|104972.0|104972.0|104972.0|104972.0|104972.0|104972.0|104972.0|104972.0|104972.0|104972.0|,-0.64,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3",R12|R21|R25|R27|R43|R46|R47|R2|R2|R8|R40|,training,,2,778
B3DB_regression_395,jnj-5207787,,CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)N3CCN(CCC4CCCC4)CC3)cc21,nan|nan|nan|,-0.63,"InChI=1S/C31H37N5O2/c1-24(37)35-16-14-28-10-11-29(22-30(28)35)36(31(38)12-9-26-7-4-8-27(21-26)23-32)34-19-17-33(18-20-34)15-13-25-5-2-3-6-25/h4,7-12,21-22,25H,2-3,5-6,13-20H2,1H3/b12-9+",R18|R26|R27|,training,,2,778
B3DB_regression_396,darifenacin,"2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide",NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,72054.0|72054.0|72054.0|72054.0|72054.0|72054.0|72054.0|72054.0|72054.0|,-0.62,"InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)",R2|R2|R25|R27|R43|R46|R47|R4|R40|,training,,2,778
B3DB_regression_397,darifenacin,"2-[(3s)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide",NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,444031.0|444031.0|,-0.62,"InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1",R8|R21|,training,,2,778
B3DB_regression_400,beta-oxycodol,,COc1ccc2c3c1O[C@@H]1C(O)CC[C@@]4(O)C(C2)NCC[C@]314,nan|nan|nan|nan|,-0.6,"InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10?,12?,15-,16+,17-/m1/s1",R2|R2|R25|R46|,training,,2,778
B3DB_regression_401,chembl239299,"4-(2,4-difluorobenzoyl)-1-[4-[3-[(2r)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one",C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1,12001199.0|12001199.0|12001199.0|,-0.6,"InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1",R18|R26|R27|,training,,2,778
B3DB_regression_404,s-licarbizine,"5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide",NC(=O)N1c2ccccc2CC(O)c2ccccc21,114709.0|114709.0|114709.0|,-0.59,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",R18|R26|R27|,training,,2,778
B3DB_regression_405,tipr-dcka,,C/C(=C(\CCOC(=O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1)SSC(C)C)N(C=O)Cc1cnc(C)nc1N,nan|nan|nan|nan|nan|,-0.57,"InChI=1S/C25H27Cl2N5O4S2/c1-13(2)37-38-22(14(3)32(12-33)11-16-10-29-15(4)30-24(16)28)5-6-36-25(35)20-9-21(34)23-18(27)7-17(26)8-19(23)31-20/h7-10,12-13H,5-6,11H2,1-4H3,(H,31,34)(H2,28,29,30)/b22-14-",R20|R2|R2|R25|R46|,training,,2,778
B3DB_regression_409,bmsp,"1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one",CN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,13497177.0|13497177.0|13497177.0|13497177.0|13497177.0|13497177.0|13497177.0|13497177.0|13497177.0|13497177.0|,-0.55,"InChI=1S/C24H27BrFN3O2/c1-27-17-29(21-10-6-19(25)7-11-21)24(23(27)31)12-15-28(16-13-24)14-2-3-22(30)18-4-8-20(26)9-5-18/h4-11H,2-3,12-17H2,1H3",R40|R2|R2|R3|R25|R38|R41|R43|R46|R47|,training,,2,778
B3DB_regression_410,practolol,n-[4-[(2s)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide,CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1,443371.0|443371.0|443371.0|443371.0|,-0.55,"InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/t13-/m0/s1",R2|R2|R25|R46|,training,,2,778
B3DB_regression_411,pregabalin,3-(aminomethyl)-5-methylhexanoic acid,CC(C)CC(CN)CC(=O)O,4715169.0|4715169.0|4715169.0|,-0.54,"InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)",R18|R26|R27|,training,,2,778
B3DB_regression_413,515134-70-0,n-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1,24856363.0|24856363.0|24856363.0|,-0.52,"InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)",R18|R26|R27|,training,,2,778
B3DB_regression_414,acetazolamide,"n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide",CC(=O)Nc1nnc(S(N)(=O)=O)s1,1986.0|1986.0|1986.0|,-0.52,"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",R18|R26|R27|,training,,2,778
B3DB_regression_415,eletriptan,5-[2-(benzenesulfonyl)ethyl]-3-[[(2s)-1-methylpyrrolidin-2-yl]methyl]-1h-indole,CN1CCC[C@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,25273626.0|25273626.0|25273626.0|,-0.52,"InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_416,sb-357134,"n-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide",COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1,6918553.0|6918553.0|6918553.0|,-0.52,"InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_418,chembl2111136,"4-butyl-5-hydroxy-1,2-diphenylpyrazol-3-one",CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,31113.0|31113.0|31113.0|,-0.52,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3",R2|R2|R27|,training,,2,778
B3DB_regression_419,schembl8717354,"n-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-n-methyl-2,2-diphenylacetamide",CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1,9823095.0|9823095.0|9823095.0|,-0.51,"InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_420,phenylbutazone,"4-butyl-1,2-diphenylpyrazolidine-3,5-dione",CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|4781.0|,-0.5,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",R2|R2|R3|R11|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R50|R8|R40|R5|R44|,training,,2,778
B3DB_regression_421,gefitinib,n-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,123631.0|123631.0|123631.0|123631.0|123631.0|123631.0|,-0.5,"InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_422,epicorticosterone,"(8s,9s,10r,11r,13s,14s,17s)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,256277.0|256277.0|256277.0|256277.0|256277.0|,-0.5,"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17+,19+,20-,21-/m0/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_423,melphalan,2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,4053.0|4053.0|4053.0|4053.0|4053.0|,-0.5,"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_426,phenothiazine,"n,n-dimethyl-3-(5-oxophenothiazin-10-yl)propan-1-amine",CN(C)CCCN1c2ccccc2[S+]([O-])c2ccccc21,547559.0|547559.0|547559.0|547559.0|547559.0|547559.0|547559.0|547559.0|547559.0|547559.0|547559.0|,-0.48,"InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",R21|R25|R27|R43|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_427,chembl385336,"13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one",CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,11530404.0|11530404.0|11530404.0|11530404.0|11530404.0|11530404.0|,-0.47,"InChI=1S/C19H18N4OS/c1-4-12-5-7-13(8-6-12)23-11-21-16-15-14(22(2)3)9-10-20-18(15)25-17(16)19(23)24/h5-11H,4H2,1-3H3",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_429,chembl148058,"4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide",NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1,9953268.0|9953268.0|9953268.0|,-0.47,"InChI=1S/C20H22F2N2O3S/c21-16-4-1-14(19(22)13-16)7-10-24-11-8-18(9-12-24)28(26,27)17-5-2-15(3-6-17)20(23)25/h1-6,13,18H,7-12H2,(H2,23,25)",R18|R26|R27|,training,,2,778
B3DB_regression_430,skb30 (npropylacetamide33npiperidinylmethylphenoxy),n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide,CC(=O)NCCCOc1cccc(CN2CCCCC2)c1,9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|9971484.0|,-0.46,"InChI=1S/C17H26N2O2/c1-15(20)18-9-6-12-21-17-8-5-7-16(13-17)14-19-10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,18,20)",R2|R2|R8|R27|R40|R3|R3|R18|R21|R25|R26|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|,training,,2,778
B3DB_regression_431,chembl239975,4-(4-fluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one,O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1,15986917.0|15986917.0|15986917.0|,-0.46,"InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2",R18|R26|R27|,training,,2,778
B3DB_regression_432,flesinoxan,"4-fluoro-n-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide",O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1,9844747.0|9844747.0|9844747.0|9844747.0|9844747.0|9844747.0|9844747.0|9844747.0|9844747.0|,-0.45,"InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)",R27|R43|R46|R47|R2|R2|R27|R25|R40|,training,,2,778
B3DB_regression_433,flesinoxan,"4-fluoro-n-[2-[4-[(2s)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide",O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1,57347.0|57347.0|,-0.45,"InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1",R21|R8|,training,,2,778
B3DB_regression_434,salicyluric acid (salicylurate),2-[(2-hydroxybenzoyl)amino]acetic acid,O=C(O)CNC(=O)c1ccccc1O,10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|10253.0|,-0.44,"InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",R2|R2|R8|R11|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R39|R43|R46|R47|R40|,training,,2,778
B3DB_regression_435,,,CCCN(CCC)CCc1cc(O)c2c(c1)CC(=O)N2,nan|nan|nan|nan|nan|,-0.43,"InChI=1S/C16H24N2O2/c1-3-6-18(7-4-2)8-5-12-9-13-11-15(20)17-16(13)14(19)10-12/h9-10,19H,3-8,11H2,1-2H3,(H,17,20)",R2|R2|R8|R27|R48|,training,,2,778
B3DB_regression_436,besp,"1-(4-bromophenyl)-3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one",CCN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,13497179.0|13497179.0|13497179.0|13497179.0|13497179.0|13497179.0|13497179.0|13497179.0|13497179.0|13497179.0|13497179.0|,-0.43,"InChI=1S/C25H29BrFN3O2/c1-2-29-18-30(22-11-7-20(26)8-12-22)25(24(29)32)13-16-28(17-14-25)15-3-4-23(31)19-5-9-21(27)10-6-19/h5-12H,2-4,13-18H2,1H3",R2|R2|R8|R27|R40|R3|R25|R38|R41|R43|R47|,training,,2,778
B3DB_regression_442,pfizer compound 14,"n-[(5-methoxy-2-methyl-1-methylsulfonyl-2,3-dihydroindol-6-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2c(cc1CNC1CCCNC1c1ccccc1)N(S(C)(=O)=O)C(C)C2,19696654.0|19696654.0|19696654.0|19696654.0|19696654.0|19696654.0|19696654.0|19696654.0|19696654.0|,-0.42,"InChI=1S/C23H31N3O3S/c1-16-12-18-14-22(29-2)19(13-21(18)26(16)30(3,27)28)15-25-20-10-7-11-24-23(20)17-8-5-4-6-9-17/h4-6,8-9,13-14,16,20,23-25H,7,10-12,15H2,1-3H3",R25|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_445,probenecid,4-(dipropylsulfamoyl)benzoic acid,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,4911.0|4911.0|4911.0|4911.0|4911.0|,-0.4,"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_447,chembl1190347,4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one,O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1,15986644.0|15986644.0|15986644.0|,-0.4,"InChI=1S/C26H30ClN3O3/c27-20-6-4-19(5-7-20)26(32)29-16-17-30(25(31)18-29)22-8-10-23(11-9-22)33-24-12-14-28(15-13-24)21-2-1-3-21/h4-11,21,24H,1-3,12-18H2",R18|R26|R27|,training,,2,778
B3DB_regression_449,sb 649915,"6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4h-1,4-benzoxazin-3-one",Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1,10296414.0|10296414.0|10296414.0|,-0.39,"InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)",R18|R26|R27|,training,,2,778
B3DB_regression_453,pfizer compound 18,"n-(4,5-dimethyl-1,3-thiazol-2-yl)-n-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide",COc1ccc(N(c2nc(C)c(C)s2)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1,19696689.0|19696689.0|19696689.0|19696689.0|19696689.0|19696689.0|19696689.0|19696689.0|19696689.0|,-0.37,"InChI=1S/C25H32N4O3S2/c1-17-18(2)33-25(28-17)29(34(4,30)31)21-12-13-23(32-3)20(15-21)16-27-22-11-8-14-26-24(22)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,22,24,26-27H,8,11,14,16H2,1-4H3",R2|R2|R8|R25|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_454,liv-20a,benzyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1,9923385.0|9923385.0|9923385.0|,-0.37,"InChI=1S/C18H22N4O2/c23-18(24-14-16-5-2-1-3-6-16)22-11-7-15(8-12-22)13-21-17-19-9-4-10-20-17/h1-6,9-10,15H,7-8,11-14H2,(H,19,20,21)",R18|R26|R27|,training,,2,778
B3DB_regression_455,mesoridazine,,CC(=O)C1CSc2ccccc2N1CCC1CCCCN1C,nan|nan|nan|,-0.36,"InChI=1S/C18H26N2OS/c1-14(21)17-13-22-18-9-4-3-8-16(18)20(17)12-10-15-7-5-6-11-19(15)2/h3-4,8-9,15,17H,5-7,10-13H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_456,schembl11119364,"5,6-dimethyl-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide",CC1c2ccccc2N(C(N)=O)c2ccccc2C1C,70517986.0|70517986.0|70517986.0|70517986.0|,-0.34,"InChI=1S/C17H18N2O/c1-11-12(2)14-8-4-6-10-16(14)19(17(18)20)15-9-5-3-7-13(11)15/h3-12H,1-2H3,(H2,18,20)",R2|R2|R8|R27|,training,,2,778
B3DB_regression_457,"carbamazepine, 9,10-epoxide","3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide",NC(=O)C1c2ccccc2C2OC2c2ccccc21,91751467.0|91751467.0|91751467.0|,-0.34,"InChI=1S/C16H13NO2/c17-16(18)13-9-5-1-3-7-11(9)14-15(19-14)12-8-4-2-6-10(12)13/h1-8,13-15H,(H2,17,18)",R2|R2|R27|,training,,2,778
B3DB_regression_458,cbz-epo,"11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide",NC(=O)N1c2ccccc2C2CC2c2ccccc21,12323381.0|12323381.0|12323381.0|12323381.0|,-0.34,"InChI=1S/C16H14N2O/c17-16(19)18-14-7-3-1-5-10(14)12-9-13(12)11-6-2-4-8-15(11)18/h1-8,12-13H,9H2,(H2,17,19)",R3|R38|R41|R43|,training,,2,778
B3DB_regression_459,risperidone,,Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2,nan|nan|nan|,-0.32,"InChI=1S/C24H28FN3O2/c1-16-19(24(29)28-10-3-2-4-23(28)26-16)9-13-27-11-7-17(8-12-27)21-15-30-22-14-18(25)5-6-20(21)22/h5-6,14-15,17H,2-4,7-13H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_460,schembl8639797,"2-(2-oxopropyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one",CC(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O,11110698.0|11110698.0|11110698.0|11110698.0|11110698.0|11110698.0|11110698.0|,-0.31,"InChI=1S/C20H16N4O2/c1-14(25)13-24-18(26)11-10-16(21-24)19-17-9-5-6-12-23(17)22-20(19)15-7-3-2-4-8-15/h2-12H,13H2,1H3",R2|R2|R4|R8|R27|R40|R47|,training,,2,778
B3DB_regression_461,b-096,"3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide",NC(=O)N1c2ccccc2C2OC2c2ccccc21,2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|2555.0|,-0.3,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",R12|R25|R36|R46|R40|R2|R2|R27|R8|R11|R18|R21|R26|R27|R27|R35|R39|R43|R47|R49|R49|R5|,training,,2,778
B3DB_regression_462,16a-fluoroestradiol,"16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol",CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O,14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|14211618.0|,-0.3,"InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3",R3|R38|R25|R41|R40|R2|R2|R27|R21|R27|R43|R46|R47|,training,,2,778
B3DB_regression_463,cyclobarbital,"5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione",CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,5838.0|5838.0|5838.0|5838.0|5838.0|,-0.3,"InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",R25|R2|R2|R27|R46|,training,,2,778
B3DB_regression_465,16alpha-fluoroestradiol,"(8r,9s,13s,14s,16s,17r)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](F)[C@@H]2O,67101.0|67101.0|,-0.3,"InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1",R8|R21|,training,,2,778
B3DB_regression_466,dpdpe,,CC1(C)SSC(C)(C)[C@@H](NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H]1C(=O)O,nan|nan|nan|nan|,-0.3,"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20?,21?,23-,24+/m0/s1",R2|R2|R27|R46|,training,,2,778
B3DB_regression_467,dpdpe,"(4s,7s,13s)-13-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid",CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,104787.0|104787.0|,-0.3,"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1",R20|R25|,training,,2,778
B3DB_regression_471,ns 1738,1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea,O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl,310378.0|310378.0|310378.0|,-0.3,"InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)",R18|R26|R27|,training,,2,778
B3DB_regression_475,sotalol,n-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|5253.0|,-0.28,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",R2|R2|R4|R8|R21|R25|R27|R27|R43|R46|R47|R50|R40|R42|,training,,2,778
B3DB_regression_476,"1,1-dichloroethane (ethylidene chloride)","1,1-dichloroethane",CC(Cl)Cl,6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|6365.0|,-0.28,"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_477,112598-49-9,n-[3-[4-[(dimethylamino)methyl]pyridin-2-yl]phenyl]-3-nitro-1h-pyrrol-2-amine,CN(C)Cc1ccnc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)c1,14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|14022486.0|,-0.28,"InChI=1S/C18H19N5O2/c1-22(2)12-13-6-8-19-16(10-13)14-4-3-5-15(11-14)21-18-17(23(24)25)7-9-20-18/h3-11,20-21H,12H2,1-2H3",R2|R2|R3|R3|R8|R18|R20|R25|R26|R27|R27|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|R40|,training,,2,778
B3DB_regression_478,65936-23-4,"n-(4-bromo-2,6-dimethylphenyl)-4,5-dihydro-1h-imidazol-2-amine",Cc1cc(Br)cc(C)c1NC1=NCCN1,12406830.0|12406830.0|12406830.0|12406830.0|12406830.0|12406830.0|12406830.0|,-0.28,"InChI=1S/C11H14BrN3/c1-7-5-9(12)6-8(2)10(7)15-11-13-3-4-14-11/h5-6H,3-4H2,1-2H3,(H2,13,14,15)",R2|R2|R8|R27|R47|R4|R40|,training,,2,778
B3DB_regression_480,chembl358151,n-[3-[5-[(dimethylamino)methyl]furan-2-yl]phenyl]-3-nitro-1h-pyrrol-2-amine,CN(C)Cc1ccc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)o1,14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|14022491.0|,-0.27,"InChI=1S/C17H18N4O3/c1-20(2)11-14-6-7-16(24-14)12-4-3-5-13(10-12)19-17-15(21(22)23)8-9-18-17/h3-10,18-19H,11H2,1-2H3",R2|R2|R8|R27|R40|R3|R3|R18|R25|R26|R27|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|,training,,2,778
B3DB_regression_481,bbcpd18 (ranitidine analog),,CN(C)c1ccc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)o1,nan|nan|nan|nan|nan|nan|nan|,-0.27,"InChI=1S/C16H16N4O3/c1-19(2)15-7-6-14(23-15)11-4-3-5-12(10-11)18-16-13(20(21)22)8-9-17-16/h3-10,17-18H,1-2H3",R2|R2|R12|R25|R27|R46|R47|,training,,2,778
B3DB_regression_483,i-1,,CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3csc(I)c3)CC2)C1=O,nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|,-0.25,"InChI=1S/C22H26IN3O2S/c1-24-16-26(18-6-3-2-4-7-18)22(21(24)28)9-12-25(13-10-22)11-5-8-19(27)17-14-20(23)29-15-17/h2-4,6-7,14-15H,5,8-13,16H2,1H3",R3|R38|R25|R41|R40|R2|R2|R27|R43|R46|R47|,training,,2,778
B3DB_regression_484,loperamide,,CN(C)C(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,nan|nan|nan|,-0.25,"InChI=1S/C30H35ClN2O2/c1-32(2)28(34)30(25-10-5-3-6-11-25,26-12-7-4-8-13-26)18-9-21-33-22-19-29(35,20-23-33)24-14-16-27(31)17-15-24/h3-8,10-17,35H,9,18-23H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_486,chembl478224,"2-cyano-n-methyl-4-(spiro[3.5]nonan-7-ylmethylamino)-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyrimidine-5-carboxamide",CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1,44579172.0|44579172.0|44579172.0|,-0.24,"InChI=1S/C26H40N6O2/c1-24(2)13-18(14-25(3,4)32-24)34-23-20(22(33)28-5)21(30-19(15-27)31-23)29-16-17-7-11-26(12-8-17)9-6-10-26/h17-18,32H,6-14,16H2,1-5H3,(H,28,33)(H,29,30,31)",R18|R26|R27|,training,,2,778
B3DB_regression_487,bbcpd21,n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzamide,O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1,10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|10498206.0|,-0.24,"InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)",R3|R3|R12|R18|R25|R26|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_490,alprenolol,1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol,C=CCc1ccccc1OCC(O)CNC(C)C,2119.0|2119.0|2119.0|2119.0|2119.0|2119.0|2119.0|2119.0|2119.0|2119.0|2119.0|2119.0|,-0.23,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",R2|R2|R8|R21|R25|R27|R27|R43|R46|R47|R4|R40|,training,,2,778
B3DB_regression_491,222722-65-8,"2-(2-hydroxy-2-methylpropyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one",CC(C)(O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O,10937291.0|10937291.0|10937291.0|10937291.0|10937291.0|10937291.0|10937291.0|,-0.23,"InChI=1S/C21H20N4O2/c1-21(2,27)14-25-18(26)12-11-16(22-25)19-17-10-6-7-13-24(17)23-20(19)15-8-4-3-5-9-15/h3-13,27H,14H2,1-2H3",R2|R2|R4|R8|R27|R40|R47|,training,,2,778
B3DB_regression_492,allobarbital,"5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione",C=CCC1(CC=C)C(=O)NC(=O)NC1=O,5842.0|5842.0|5842.0|5842.0|5842.0|,-0.22,"InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_494,ticalopride,4-amino-5-chloro-2-methoxy-n-(3-methoxypiperidin-4-yl)benzamide,COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC,3019427.0|3019427.0|3019427.0|3019427.0|3019427.0|,-0.22,"InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_495,pfizer compound 16,1-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]pyrrolidin-2-one,COc1ccc(N2CCCC2=O)cc1CNC1CCCNC1c1ccccc1,22620062.0|22620062.0|22620062.0|22620062.0|22620062.0|22620062.0|22620062.0|22620062.0|,-0.22,"InChI=1S/C23H29N3O2/c1-28-21-12-11-19(26-14-6-10-22(26)27)15-18(21)16-25-20-9-5-13-24-23(20)17-7-3-2-4-8-17/h2-4,7-8,11-12,15,20,23-25H,5-6,9-10,13-14,16H2,1H3",R2|R2|R8|R25|R27|R46|R4|R40|,training,,2,778
B3DB_regression_496,cortisol,"(8r,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one",C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,12304010.0|12304010.0|12304010.0|12304010.0|12304010.0|,-0.22,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19+,20+,21+/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_497,schembl4036207,"n-(2-chloro-6-methylphenyl)-12-(3-methylpiperazin-1-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine",Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNC(C)C3)nc2n2cncc12,19605717.0|19605717.0|19605717.0|,-0.22,"InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)",R18|R26|R27|,training,,2,778
B3DB_regression_501,ibuprofen ,2-[4-(2-methylpropyl)phenyl]propanoic acid,CC(C)Cc1ccc(C(C)C(=O)O)cc1,3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|3672.0|,-0.2,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",R5|R2|R2|R8|R27|R40|R3|R11|R12|R17|R18|R21|R25|R26|R27|R27|R31|R35|R36|R38|R41|R43|R46|R47|R49|R49|R50|R4|R42|,training,,2,778
B3DB_regression_502,tz-3,"n-(2,6-difluorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Fc1cccc(F)c1N=C1NCCN1,12296941.0|12296941.0|12296941.0|12296941.0|12296941.0|12296941.0|12296941.0|12296941.0|12296941.0|12296941.0|12296941.0|,-0.2,"InChI=1S/C9H9F2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",R4|R2|R2|R2|R2|R8|R25|R27|R27|R46|R40|,training,,2,778
B3DB_regression_503,indole-based mchr1 antagonist(7a),2-(4-phenylmethoxyphenyl)-n-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide,O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1,11775399.0|11775399.0|11775399.0|11775399.0|11775399.0|11775399.0|,-0.2,"InChI=1S/C28H30N4O2/c33-28(18-22-8-12-26(13-9-22)34-21-23-6-2-1-3-7-23)30-25-11-10-24-20-29-32(27(24)19-25)17-16-31-14-4-5-15-31/h1-3,6-13,19-20H,4-5,14-18,21H2,(H,30,33)",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_504,liv-21,benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1,10268255.0|10268255.0|10268255.0|,-0.2,"InChI=1S/C18H22N4O2/c23-18(24-13-16-4-2-1-3-5-16)22-10-7-15(8-11-22)12-20-17-6-9-19-14-21-17/h1-6,9,14-15H,7-8,10-13H2,(H,19,20,21)",R18|R26|R27|,training,,2,778
B3DB_regression_506,chembl3527030,n'-ethyl-2-phenylpropanediamide,CCNC(=O)C(C(N)=O)c1ccccc1,118753220.0|118753220.0|118753220.0|118753220.0|118753220.0|,-0.19,"InChI=1S/C11H14N2O2/c1-2-13-11(15)9(10(12)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,12,14)(H,13,15)",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_507,felbamate,(3-carbamoyloxy-2-phenylpropyl) carbamate,NC(=O)OCC(COC(N)=O)c1ccccc1,3331.0|3331.0|3331.0|,-0.19,"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",R18|R26|R27|,training,,2,778
B3DB_regression_508,carisoprodol,[2-(carbamoyloxymethyl)-2-methylpentyl] n-methylcarbamate,CCCC(C)(COC(N)=O)COC(=O)NC,117196.0|117196.0|117196.0|,-0.18,"InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h4-7H2,1-3H3,(H2,11,13)(H,12,14)",R18|R26|R27|,training,,2,778
B3DB_regression_509,prednisolone,"(8s,9s,10r,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,11245343.0|11245343.0|11245343.0|11245343.0|11245343.0|,-0.18,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16?,18+,19-,20-,21-/m0/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_511,201038-74-6,3-[(2r)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,6604889.0|6604889.0|6604889.0|,-0.17,"InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1",R18|R26|R27|,training,,2,778
B3DB_regression_517,epinastine,"2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine",NC1=NCC2c3ccccc3Cc3ccccc3N12,3241.0|3241.0|3241.0|3241.0|3241.0|3241.0|,-0.16,"InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_519,acebutolol,n-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|1978.0|,-0.15,"InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)",R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R4|R42|,training,,2,778
B3DB_regression_520,145741-95-3,n-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccc(S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1,19696721.0|19696721.0|19696721.0|19696721.0|19696721.0|19696721.0|19696721.0|19696721.0|19696721.0|,-0.15,"InChI=1S/C20H26N2O3S/c1-25-19-11-10-17(26(2,23)24)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3",R2|R2|R8|R27|R40|R25|R46|R47|R4|,training,,2,778
B3DB_regression_523,u 88703,2-piperazin-1-yl-n-propan-2-ylpyridin-3-amine,CC(C)Nc1cccnc1N1CCNCC1,10013750.0|10013750.0|10013750.0|,-0.14,"InChI=1S/C12H20N4/c1-10(2)15-11-4-3-5-14-12(11)16-8-6-13-7-9-16/h3-5,10,13,15H,6-9H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_524,barbital,"5,5-diethyl-1,3-diazinane-2,4,6-trione",CCC1(CC)C(=O)NC(=O)NC1=O,2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|2294.0|,-0.14,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",R2|R2|R8|R21|R27|R27|R27|R43|R46|R47|R40|R18|R25|R26|R41|R3|R38|R42|,training,,2,778
B3DB_regression_526,"1,2-dichloroethane","1,2-dichloroethane",ClCCCl,11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|11.0|,-0.14,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_527,mchr antagonist 8,"6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]amino]chromen-2-one",O=c1cc(NC2CCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1,11531660.0|11531660.0|11531660.0|11531660.0|11531660.0|,-0.14,"InChI=1S/C23H23ClN2O3/c24-17-2-4-22-19(12-17)20(13-23(27)29-22)25-18-5-8-26(9-6-18)14-15-1-3-21-16(11-15)7-10-28-21/h1-4,11-13,18,25H,5-10,14H2",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_528,methyl acetate,methyl acetate,COC(C)=O,6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|6584.0|,-0.13,InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3,R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|,training,,2,778
B3DB_regression_529,chembl1950330,"[2-(cyclopropylmethyl)-5-prop-2-enyl-3,4-dihydro-1h-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone",C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2,11502034.0|11502034.0|11502034.0|11502034.0|11502034.0|,-0.13,"InChI=1S/C25H33N3O/c1-3-11-28-23-7-6-20(25(29)27-13-8-18(2)9-14-27)15-21(23)22-17-26(12-10-24(22)28)16-19-4-5-19/h3,6-7,15,18-19H,1,4-5,8-14,16-17H2,2H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_530,bisphenol a,4-[2-(4-hydroxyphenyl)propan-2-yl]phenol,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|6623.0|,-0.12,"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R47|,training,,2,778
B3DB_regression_531,chebi: 337303,4-benzyl-3-nitro-n-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1h-pyrrol-2-amine,O=[N+]([O-])c1c(Cc2ccccc2)c[nH]c1NCCSCc1ccccn1,14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|14022483.0|,-0.12,"InChI=1S/C19H20N4O2S/c24-23(25)18-16(12-15-6-2-1-3-7-15)13-22-19(18)21-10-11-26-14-17-8-4-5-9-20-17/h1-9,13,21-22H,10-12,14H2",R2|R2|R3|R3|R4|R7|R8|R12|R18|R21|R25|R26|R27|R27|R27|R38|R38|R40|R41|R41|R43|R46|R47|R48|R49|,training,,2,778
B3DB_regression_532,151-83-7,"5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|9034.0|,-0.1,"InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)",R5|R8|R21|R27|R2|R2|R27|R3|R4|R11|R12|R20|R25|R35|R36|R38|R39|R41|R43|R46|R47|R40|R44|,training,,2,778
B3DB_regression_533,progesterone,"(8s,9s,10r,13s,14s,17s)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,5994.0|5994.0|5994.0|5994.0|5994.0|5994.0|,-0.1,"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_535,kcl-440,4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-2h-isoquinolin-1-one,CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1,9839073.0|9839073.0|9839073.0|9839073.0|9839073.0|9839073.0|,-0.1,"InChI=1S/C18H18N2O2/c1-20(2)11-12-6-8-13(9-7-12)15-10-19-18(22)14-4-3-5-16(21)17(14)15/h3-10,21H,11H2,1-2H3,(H,19,22)",R20|R2|R2|R25|R27|R46|,training,chemical name corrected,2,778
B3DB_regression_536,prucalopride,"4-amino-5-chloro-n-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide",COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,3052762.0|3052762.0|3052762.0|3052762.0|3052762.0|3052762.0|,-0.1,"InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)",R2|R2|R25|R27|R46|R47|,training,,2,778
B3DB_regression_538,iodoantipyrine,"4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one",Cc1c(I)c(=O)n(-c2ccccc2)n1C,8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|8522.0|,-0.1,"InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_540,vinyltrichloride,"1,1,2-trichloroethane",ClCC(Cl)Cl,6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|6574.0|,-0.1,"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_541,sb 656104a,6-[2-[2-[4-(4-chlorophenoxy)piperidin-1-yl]ethyl]pyrrolidin-1-yl]sulfonyl-1h-indole,O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2ccc(Cl)cc2)CC1,56947090.0|56947090.0|56947090.0|,-0.1,"InChI=1S/C25H30ClN3O3S/c26-20-4-6-22(7-5-20)32-23-11-16-28(17-12-23)15-10-21-2-1-14-29(21)33(30,31)24-8-3-19-9-13-27-25(19)18-24/h3-9,13,18,21,23,27H,1-2,10-12,14-17H2",R18|R26|R27|,training,,2,778
B3DB_regression_542,59468-90-5,"[8-chloro-6-(2-fluorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol",OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|107917.0|,-0.1,"InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2",R5|R21|R27|R2|R2|R8|R27|R3|R4|R11|R18|R26|R27|R36|R38|R39|R40|R41|R43|R47|R44|,training,,2,778
B3DB_regression_546,1-hydroxymidazolam,"8-chloro-6-(2-fluorophenyl)-1-methyl-2,4-dihydroimidazo[1,5-a][1,4]benzodiazepin-1-ol",CC1(O)NC=C2CN=C(c3ccccc3F)c3cc(Cl)ccc3N21,14205604.0|14205604.0|14205604.0|14205604.0|14205604.0|14205604.0|14205604.0|14205604.0|,-0.07,"InChI=1S/C18H15ClFN3O/c1-18(24)22-10-12-9-21-17(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23(12)18/h2-8,10,22,24H,9H2,1H3",R2|R2|R12|R25|R27|R35|R46|R47|,training,,2,778
B3DB_regression_547,primidone,"5-ethyl-5-phenyl-1,3-diazinane-4,6-dione",CCC1(c2ccccc2)C(=O)NCNC1=O,4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|4909.0|,-0.07,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",R2|R2|R8|R12|R20|R21|R25|R27|R27|R35|R39|R40|R43|R46|R47|,training,,2,778
B3DB_regression_549,tetrahydropalmatine,"(13as)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinoline",COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,72301.0|72301.0|72301.0|72301.0|72301.0|,-0.07,"InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_551,5-allyl-1-methyl-5-(1-methylpentyl)barbituric acid,"5-hexan-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(C(C)CCCC)C(=O)NC(=O)N(C)C1=O,48557.0|48557.0|48557.0|,-0.06,"InChI=1S/C14H22N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,7-9H2,1,3-4H3,(H,15,17,19)",R18|R26|R27|,training,,2,778
B3DB_regression_552,l-hyoscyamine,(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,3661.0|3661.0|3661.0|3661.0|3661.0|3661.0|3661.0|3661.0|3661.0|3661.0|3661.0|,-0.06,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3",R12|R25|R27|R35|R43|R46|R47|R2|R2|R27|R40|,training,,2,778
B3DB_regression_553,atropine,"[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate",CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,174174.0|174174.0|174174.0|174174.0|174174.0|,-0.06,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",R21|R39|R50|R8|R44|,training,,2,778
B3DB_regression_554,ethenzamide,2-ethoxybenzamide,CCOc1ccccc1C(N)=O,3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|3282.0|,-0.05,"InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)",R8|R21|R27|R43|R46|R47|R27|R2|R2|R25|R40|R41|R3|R38|,training,,2,778
B3DB_regression_555,56924-65-3,"4-(18f)fluoranyl-1,5-dimethyl-2-phenylpyrazol-3-one",Cc1c(F)c(=O)n(-c2ccccc2)n1C,12718749.0|12718749.0|12718749.0|12718749.0|12718749.0|12718749.0|12718749.0|12718749.0|12718749.0|12718749.0|,-0.05,"InChI=1S/C11H11FN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",R8|R2|R2|R27|R40|R3|R25|R38|R41|R46|,training,,2,778
B3DB_regression_556,4-fluoroantipyrine,"2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one",Cc1cc(=O)n(-c2ccc(F)cc2)n1C,94957.0|94957.0|94957.0|94957.0|94957.0|94957.0|94957.0|94957.0|,-0.05,"InChI=1S/C11H11FN2O/c1-8-7-11(15)14(13(8)2)10-5-3-9(12)4-6-10/h3-7H,1-2H3",R2|R2|R8|R27|R21|R27|R43|R47|,training,,2,778
B3DB_regression_560,compound-4h,n-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)benzamide,CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1,24894000.0|24894000.0|24894000.0|,-0.05,"InChI=1S/C25H31ClN4O2/c1-5-27-14-19-6-8-20(9-7-19)25(31)28-24-12-18(4)30(29-24)15-21-13-22(26)10-11-23(21)32-16-17(2)3/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,29,31)",R18|R26|R27|,training,,2,778
B3DB_regression_561,compound-10,,CO[C@@H]1CN(CC2Cc3ccc(C#N)cc3C2)CCC1n1c(C(C)(C)O)nc2cc(C)ccc21,nan|nan|nan|,-0.05,"InChI=1S/C28H34N4O2/c1-18-5-8-24-23(11-18)30-27(28(2,3)33)32(24)25-9-10-31(17-26(25)34-4)16-20-13-21-7-6-19(15-29)12-22(21)14-20/h5-8,11-12,20,25-26,33H,9-10,13-14,16-17H2,1-4H3/t20?,25?,26-/m1/s1",R18|R26|R27|,training,,2,778
B3DB_regression_562,chembl534947,"n-(2,6-dimethylphenyl)-5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine",Cc1cccc(C)c1Nc1ncc(-c2cccc(OCCN3CCCC3)c2)n2cncc12,44422581.0|44422581.0|44422581.0|,-0.05,"InChI=1S/C26H29N5O/c1-19-7-5-8-20(2)25(19)29-26-24-16-27-18-31(24)23(17-28-26)21-9-6-10-22(15-21)32-14-13-30-11-3-4-12-30/h5-10,15-18H,3-4,11-14H2,1-2H3,(H,28,29)",R18|R26|R27|,training,,2,778
B3DB_regression_563,thalidomide,"2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione",O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,5426.0|5426.0|5426.0|,-0.05,"InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)",R18|R26|R27|,training,,2,778
B3DB_regression_564,ici 17148,"2-(5-methyl-1,3-thiazol-2-yl)guanidine",Cc1cnc(N=C(N)N)s1,23545906.0|23545906.0|23545906.0|23545906.0|23545906.0|23545906.0|,-0.04,"InChI=1S/C5H8N4S/c1-3-2-8-5(10-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)",R2|R2|R12|R25|R27|R46|,training,,2,778
B3DB_regression_565,"b-038, ici17148","2-(4-methyl-1,3-thiazol-2-yl)guanidine",Cc1csc(N=C(N)N)n1,2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|2776666.0|,-0.04,"InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)",R3|R3|R18|R21|R26|R27|R27|R35|R36|R38|R41|R43|R47|R48|R49|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_566,zaltidine,"2-[4-(2-methyl-1h-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine",Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1,56051.0|56051.0|56051.0|56051.0|56051.0|56051.0|,-0.04,"InChI=1S/C8H10N6S/c1-4-11-2-5(12-4)6-3-15-8(13-6)14-7(9)10/h2-3H,1H3,(H,11,12)(H4,9,10,13,14)",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_568,sesamol,"1,3-benzodioxol-5-ol",Oc1ccc2c(c1)OCO2,68289.0|68289.0|68289.0|,-0.04,"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",R18|R26|R27|,training,,2,778
B3DB_regression_570,zinc13282290,"(4r)-8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol",Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@@H]2O,25745047.0|25745047.0|25745047.0|25745047.0|25745047.0|,-0.03,"InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3/t18-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_571,compound-5d,8-chloro-2-[3-(4-phenylpiperidin-1-yl)propyl]-3h-quinazolin-4-one,O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2c(Cl)cccc12,136104476.0|136104476.0|136104476.0|,-0.03,"InChI=1S/C22H24ClN3O/c23-19-9-4-8-18-21(19)24-20(25-22(18)27)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,17H,5,10-15H2,(H,24,25,27)",R18|R26|R27|,training,,2,778
B3DB_regression_572,1-butanol,butan-1-ol,CCCCO,263.0|263.0|263.0|263.0|263.0|263.0|263.0|263.0|263.0|263.0|263.0|263.0|263.0|263.0|,-0.02,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|,training,,2,778
B3DB_regression_574,chembl218017,benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1,10268204.0|10268204.0|10268204.0|,-0.02,"InChI=1S/C19H23N3O2/c23-19(24-15-17-6-2-1-3-7-17)22-12-9-16(10-13-22)14-21-18-8-4-5-11-20-18/h1-8,11,16H,9-10,12-15H2,(H,20,21)",R18|R26|R27|,training,,2,778
B3DB_regression_575,bbcpd22 (ranitidine analog) skb34 (propanol33npiperidinylmethylp henoxy),3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-ol,OCCCOc1cccc(CN2CCCCC2)c1,10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|10444765.0|,-0.02,"InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2",R2|R2|R3|R3|R8|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|R4|R40|,training,,2,778
B3DB_regression_578,2-pentanone,pentan-2-one,CCCC(C)=O,7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|7895.0|,-0.01,"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",R2|R2|R3|R21|R25|R27|R27|R38|R41|R43|R46|R47|R8|R40|,training,,2,778
B3DB_regression_579,bpsp,"1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-4-one",CCCN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,13497181.0|13497181.0|13497181.0|13497181.0|13497181.0|13497181.0|13497181.0|13497181.0|13497181.0|13497181.0|,-0.01,"InChI=1S/C26H31BrFN3O2/c1-2-15-30-19-31(23-11-7-21(27)8-12-23)26(25(30)33)13-17-29(18-14-26)16-3-4-24(32)20-5-9-22(28)10-6-20/h5-12H,2-4,13-19H2,1H3",R2|R2|R3|R25|R27|R38|R41|R43|R47|R40|,training,,2,778
B3DB_regression_580,atevirdine,[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1h-indol-2-yl)methanone,CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1,60848.0|60848.0|60848.0|,-0.01,"InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_583,alniditan dihydrochloride,"n-(3,4-dihydro-2h-chromen-2-ylmethyl)-n'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine",c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2,9817881.0|9817881.0|9817881.0|9817881.0|9817881.0|9817881.0|,-0.01,"InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)",R2|R2|R25|R27|R46|R47|,training,,2,778
B3DB_regression_584,alprazolam,"8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine",Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|2118.0|,0.0,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",R3|R4|R47|R5|R38|R41|R50|R40|R8|R21|R27|R31|R2|R2|R27|R3|R11|R17|R18|R26|R27|R39|R42|R46|R48|R12|R25|R35|R36|R43|R44|R49|R49|,training,,2,778
B3DB_regression_587,testosterone,"17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,5408.0|5408.0|5408.0|5408.0|5408.0|,0.0,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_589,ethyl acetate,ethyl acetate,CCOC(C)=O,8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|8857.0|,0.0,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R25|R41|R3|R38|,training,,2,778
B3DB_regression_590,dl-morphan,"17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",CN1CCC23CCCCC2C1Cc1ccc(O)cc13,3918.0|3918.0|3918.0|3918.0|3918.0|3918.0|3918.0|3918.0|3918.0|3918.0|3918.0|,0.0,"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3",R2|R2|R12|R25|R27|R27|R35|R43|R46|R47|R40|,training,,2,778
B3DB_regression_591,levorphanol,"(1r,9r,10r)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,5359272.0|5359272.0|5359272.0|,0.0,"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1",R8|R21|R39|,training,,2,778
B3DB_regression_593,aminophenazone,"4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one",Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|6009.0|,0.0,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",R2|R2|R3|R5|R8|R11|R12|R21|R25|R27|R27|R35|R36|R38|R39|R40|R41|R43|R44|R44|R46|R47|,training,,2,778
B3DB_regression_594,129618-40-2,"2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one",Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|4463.0|,0.0,"InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)",R2|R2|R3|R4|R5|R8|R11|R12|R17|R21|R25|R27|R27|R35|R36|R38|R40|R41|R43|R47|R48|R49|,training,,2,778
B3DB_regression_595,citenamide,"tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide",NC(=O)C1c2ccccc2C=Cc2ccccc21,25255.0|25255.0|25255.0|25255.0|25255.0|,0.0,"InChI=1S/C16H13NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H,(H2,17,18)",R2|R2|R8|R27|R48|,training,,2,778
B3DB_regression_597,"5-ethyl-5-heptyl-1,3-
diazinane-2,4,6-trione","5-ethyl-5-heptyl-1,3-diazinane-2,4,6-trione",CCCCCCCC1(CC)C(=O)NC(=O)NC1=O,43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|43473.0|,0.02,"InChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18)",R25|R41|R3|R38|R40|R2|R2|R21|R27|R27|R43|R46|R47|,training,,2,778
B3DB_regression_598,methanol,methanol,CO,887.0|887.0|887.0|887.0|887.0|887.0|887.0|887.0|887.0|887.0|887.0|887.0|887.0|887.0|,0.02,"InChI=1S/CH4O/c1-2/h2H,1H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_603,3-methyl-1-butanol (isopentanol),3-methylbutan-1-ol,CC(C)CCO,31260.0|31260.0|31260.0|31260.0|31260.0|31260.0|31260.0|,0.04,"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",R25|R40|R2|R2|R27|R46|R47|,training,,2,778
B3DB_regression_604,2-methyl-1-butanol,2-methylbutan-1-ol,CCC(C)CO,8723.0|8723.0|8723.0|8723.0|8723.0|8723.0|8723.0|8723.0|8723.0|8723.0|8723.0|8723.0|,0.04,"InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",R41|R3|R38|R2|R2|R8|R27|R21|R25|R27|R43|R46|,training,,2,778
B3DB_regression_605,hepp (beta-ethyl-beta-hydroxybenzenepropanamide) (3-hydroxy-3-phenylpentamide),3-hydroxy-3-phenylpentanamide,CCC(O)(CC(N)=O)c1ccccc1,64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|64814.0|,0.04,"InChI=1S/C11H15NO2/c1-2-11(14,8-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)",R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47|,training,,2,778
B3DB_regression_607,"5-ethyl-5-isopentyl-5,6-dihydropyrimidine-2,4(1h,3h)-dione","5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4-dione",CCC1(CCC(C)C)CNC(=O)NC1=O,101047238.0|101047238.0|101047238.0|,0.04,"InChI=1S/C11H20N2O2/c1-4-11(6-5-8(2)3)7-12-10(15)13-9(11)14/h8H,4-7H2,1-3H3,(H2,12,13,14,15)",R18|R26|R27|,training,,2,778
B3DB_regression_608,phenyl-n-tert-butylnitrone (cid 10313352),n-tert-butyl-1-phenylmethanimine oxide,CC(C)(C)/[N+]([O-])=C\c1ccccc1,10313352.0|10313352.0|10313352.0|10313352.0|10313352.0|10313352.0|10313352.0|10313352.0|10313352.0|10313352.0|10313352.0|,0.05,"InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9+",R2|R2|R21|R25|R27|R38|R41|R46|R47|R8|R40|,training,,2,778
B3DB_regression_609,phenyl-n-tert-butylnitrone,n-tert-butyl-1-phenylmethanimine oxide,CC(C)(C)[N+]([O-])=Cc1ccccc1,4390.0|4390.0|,0.05,"InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3",R27|R3|,training,,2,778
B3DB_regression_610,procaine,2-(diethylamino)ethyl 4-aminobenzoate,CCN(CC)CCOC(=O)c1ccc(N)cc1,4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|4914.0|,0.05,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_611,compound 32,"2-(1-methylpiperidin-4-yl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one",CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1,9821511.0|9821511.0|9821511.0|9821511.0|9821511.0|9821511.0|9821511.0|,0.06,"InChI=1S/C23H23N5O/c1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17/h2-11,14,18H,12-13,15-16H2,1H3",R2|R2|R8|R27|R40|R47|R4|,training,,2,778
B3DB_regression_614,amylene-hydrate (tertiary-amyl alcohol),2-methylbutan-2-ol,CCC(C)(C)O,6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|6405.0|,0.07,"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",R2|R2|R8|R21|R25|R27|R27|R40|R41|R43|R46|R47|R3|R38|,training,,2,778
B3DB_regression_615,p-bromospiperone,"1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one",O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1,156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|156386.0|,0.07,"InChI=1S/C23H25BrFN3O2/c24-18-5-9-20(10-6-18)28-16-26-22(30)23(28)11-14-27(15-12-23)13-1-2-21(29)17-3-7-19(25)8-4-17/h3-10H,1-2,11-16H2,(H,26,30)",R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R43|R47|R40|,training,,2,778
B3DB_regression_616,irie-16a,2-cyano-n-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methoxy]-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1,44579123.0|44579123.0|44579123.0|,0.08,"InChI=1S/C26H40N6O2/c1-18(2)32-13-7-20(8-14-32)17-34-25-22(24(33)28-3)23(30-21(15-27)31-25)29-16-19-5-11-26(12-6-19)9-4-10-26/h18-20H,4-14,16-17H2,1-3H3,(H,28,33)(H,29,30,31)",R18|R26|R27|,training,,2,778
B3DB_regression_617,"1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate","(3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-methylcarbamate",CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|4811.0|,0.08,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)",R12|R25|R35|R36|R43|R49|R40|R2|R2|R27|R3|R18|R26|R27|R27|R38|R41|R46|R47|,training,,2,778
B3DB_regression_618,cube-8,,CCOc1cc(OCCCCOc2ccc(C(=O)CC(C)C)c(O)c2)ccc1CCC(=O)O,nan|nan|nan|,0.08,"InChI=1S/C26H34O7/c1-4-31-25-17-21(9-7-19(25)8-12-26(29)30)33-14-6-5-13-32-20-10-11-22(24(28)16-20)23(27)15-18(2)3/h7,9-11,16-18,28H,4-6,8,12-15H2,1-3H3,(H,29,30)",R18|R26|R27|,training,,2,778
B3DB_regression_620,"1,1,1-trichloro-2-fluoroethane","1,1,1-trichloro-2-fluoroethane",FCC(Cl)(Cl)Cl,75397.0|75397.0|75397.0|,0.08,"InChI=1S/C2H2Cl3F/c3-2(4,5)1-6/h1H2",R18|R26|R27|,training,,2,778
B3DB_regression_621,"5-propyl-5-ethyl barbituric acid (5-ethyl-5-propyl-1,3-diazinane-2,4,6-trione)","5-ethyl-5-propyl-1,3-diazinane-2,4,6-trione",CCCC1(CC)C(=O)NC(=O)NC1=O,46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|46516.0|,0.09,"InChI=1S/C9H14N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3-5H2,1-2H3,(H2,10,11,12,13,14)",R25|R41|R3|R38|R40|R21|R27|R43|R46|R47|R2|R2|R27|,training,,2,778
B3DB_regression_622,5-ethyl-5-pentylbarbituric acid,"5-ethyl-5-pentyl-1,3-diazinane-2,4,6-trione",CCCCCC1(CC)C(=O)NC(=O)NC1=O,66994.0|66994.0|66994.0|66994.0|66994.0|66994.0|66994.0|66994.0|66994.0|66994.0|66994.0|66994.0|,0.09,"InChI=1S/C11H18N2O3/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)",R25|R41|R3|R38|R40|R43|R46|R47|R2|R2|R8|R27|,training,,2,778
B3DB_regression_623,1-(4-amino-5-chloro-2-methoxyphenyl)-4-(diethylamino)butan-1-one,1-(4-amino-5-chloro-2-methoxyphenyl)-4-(diethylamino)butan-1-one,CCN(CC)CCCC(=O)c1cc(Cl)c(N)cc1OC,23202550.0|23202550.0|23202550.0|,0.09,"InChI=1S/C15H23ClN2O2/c1-4-18(5-2)8-6-7-14(19)11-9-12(16)13(17)10-15(11)20-3/h9-10H,4-8,17H2,1-3H3",R18|R26|R27|,training,,2,778
B3DB_regression_624,mppf,4-fluoro-n-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-n-pyridin-2-ylbenzamide,COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1,6603915.0|6603915.0|6603915.0|6603915.0|6603915.0|6603915.0|,0.09,"InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_625,1622-62-4,"5-(2-fluorophenyl)-1-methyl-7-nitro-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|3380.0|,0.1,"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3",R40|R3|R4|R11|R12|R18|R20|R25|R26|R27|R36|R38|R39|R41|R43|R44|R47|R2|R2|R8|R21|R27|R27|R5|,training,,2,778
B3DB_regression_627,eserine,"[(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate",CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,5983.0|5983.0|5983.0|5983.0|5983.0|5983.0|5983.0|5983.0|,0.1,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",R44|R8|R11|R11|R17|R21|R42|R5|,training,,2,778
B3DB_regression_628,"2,5-dihydroxybenzoic acid",2-carboxy-4-hydroxyphenolate,O=C(O)c1cc(O)ccc1O,3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|3469.0|,0.1,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",R40|R12|R25|R35|R47|R2|R2|R27|R21|R27|R43|R8|R5|R39|,training,,2,778
B3DB_regression_632,schembl15974503,"5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4-dione",CN1CC(C)(C2=CCCCC2)C(=O)NC1=O,90358929.0|90358929.0|90358929.0|,0.1,"InChI=1S/C12H18N2O2/c1-12(9-6-4-3-5-7-9)8-14(2)11(16)13-10(12)15/h6H,3-5,7-8H2,1-2H3,(H,13,15,16)",R18|R26|R27|,training,,2,778
B3DB_regression_633,naproxen,(2s)-2-(6-methoxynaphthalen-2-yl)propanoic acid,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,156391.0|156391.0|156391.0|156391.0|156391.0|,0.1,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_634,zolantidine; 41,"n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine",c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|91769.0|,0.1,"InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)",R5|R2|R2|R3|R8|R11|R12|R18|R20|R21|R25|R26|R27|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R48|R49|R49|R4|R40|,training,,2,778
B3DB_regression_635,tert-butylalcohol,2-methylpropan-2-ol,CC(C)(C)O,6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|6386.0|,0.11,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_636,pfizer compound 20,"n-[[5-(3,5-dimethylpyrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(-n2nc(C)cc2C)cc1CNC1CCCNC1c1ccccc1,22620075.0|22620075.0|22620075.0|22620075.0|22620075.0|22620075.0|22620075.0|22620075.0|22620075.0|,0.11,"InChI=1S/C24H30N4O/c1-17-14-18(2)28(27-17)21-11-12-23(29-3)20(15-21)16-26-22-10-7-13-25-24(22)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15,22,24-26H,7,10,13,16H2,1-3H3",R2|R2|R8|R25|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_637,oxycodone,"(4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,5284603.0|5284603.0|5284603.0|,0.11,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",R18|R26|R27|,training,,2,778
B3DB_regression_639,chembl246597,"4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one",Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1,10114480.0|10114480.0|10114480.0|,0.11,"InChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-3-5-25(22)32-15-14-30-12-10-20(11-13-30)16-21-7-9-26-24(17-21)29(2)27(31)18-33-26/h3-9,17,20H,10-16,18H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_640,184886-95-1,"n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine",Clc1cccc(Cl)c1NC1N=CCN1,13071367.0|13071367.0|13071367.0|13071367.0|,0.11,"InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-4,9,13-14H,5H2",R2|R2|R8|R27|,training,,2,778
B3DB_regression_641,desflurane (suprane),"2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane",FC(F)OC(F)C(F)(F)F,42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|42113.0|,0.11,"InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H",R2|R2|R8|R12|R20|R21|R25|R27|R27|R35|R39|R40|R43|R47|,training,,2,778
B3DB_regression_643,propyl acetate ,propyl acetate,CCCOC(C)=O,7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|7997.0|,0.12,"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",R3|R38|R2|R2|R8|R21|R25|R27|R27|R40|R41|R43|R47|,training,,2,778
B3DB_regression_646,chembl219060,benzyl 4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate,O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1,9797385.0|9797385.0|9797385.0|,0.13,"InChI=1S/C19H23N3O2/c23-19(24-15-17-4-2-1-3-5-17)22-12-8-16(9-13-22)14-21-18-6-10-20-11-7-18/h1-7,10-11,16H,8-9,12-15H2,(H,20,21)",R18|R26|R27|,training,,2,778
B3DB_regression_647,mchr antagonist 2',6-chloro-4-[[1-[(e)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one,O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1,11545677.0|11545677.0|11545677.0|11545677.0|11545677.0|11545677.0|,0.13,"InChI=1S/C23H23ClN2O2/c24-18-8-9-22-20(15-18)21(16-23(27)28-22)25-19-10-13-26(14-11-19)12-4-7-17-5-2-1-3-6-17/h1-9,15-16,19,25H,10-14H2/b7-4+",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_648,declopramide,4-amino-3-chloro-n-[2-(diethylamino)ethyl]benzamide,CCN(CC)CCNC(=O)c1ccc(N)c(Cl)c1,70177.0|70177.0|70177.0|,0.14,"InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)",R18|R26|R27|,training,,2,778
B3DB_regression_649,compound-10b,1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-n-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide,CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1,24894002.0|24894002.0|24894002.0|,0.15,"InChI=1S/C27H27ClN4O2/c1-19-14-25(27(33)30-24-11-8-20(9-12-24)16-29-2)31-32(19)17-22-15-23(28)10-13-26(22)34-18-21-6-4-3-5-7-21/h3-15,29H,16-18H2,1-2H3,(H,30,33)",R18|R26|R27|,training,,2,778
B3DB_regression_650,"2,4-dichlorophenoxyacetic acid","2-(2,4-dichlorophenoxy)acetic acid",O=C(O)COc1ccc(Cl)cc1Cl,1486.0|1486.0|1486.0|1486.0|,0.15,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",R2|R2|R8|R27|,training,,2,778
B3DB_regression_651,"1,2,4-trimethylbenzene","1,2,4-trimethylbenzene",Cc1ccc(C)c(C)c1,7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|7247.0|,0.16,"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_652,st 363,"n-(2,4-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1ccc(NC2=NCCN2)c(Cl)c1,90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|90274.0|,0.16,"InChI=1S/C9H9Cl2N3/c10-6-1-2-8(7(11)5-6)14-9-12-3-4-13-9/h1-2,5H,3-4H2,(H2,12,13,14)",R2|R2|R2|R2|R8|R21|R25|R27|R27|R27|R43|R46|R47|R4|R40|,training,,2,778
B3DB_regression_653,org13011,1-[4-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butyl]pyrrolidin-2-one,O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1,9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|9907401.0|,0.16,"InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2",R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40|,training,,2,778
B3DB_regression_654,tert-amylmethylether,2-methoxy-2-methylbutane,CCC(C)(C)OC,61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|61247.0|,0.17,"InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_655,4-chlorobenzotrifluoride,1-chloro-4-(trifluoromethyl)benzene,FC(F)(F)c1ccc(Cl)cc1,7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|7394.0|,0.17,"InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_656,minozac free base,4-methyl-6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine,Cc1cc(-c2ccccc2)nnc1N1CCN(c2ncccn2)CC1,11515480.0|11515480.0|11515480.0|,0.18,"InChI=1S/C19H20N6/c1-15-14-17(16-6-3-2-4-7-16)22-23-18(15)24-10-12-25(13-11-24)19-20-8-5-9-21-19/h2-9,14H,10-13H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_657,gw406381,"2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine",CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1,9832687.0|9832687.0|9832687.0|,0.18,"InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_658,repinotan,,O=C1c2ccccc2S(=O)(=O)N1CCCCN[C@H]1CCc2ccccc2O1,nan|nan|nan|,0.18,"InChI=1S/C20H22N2O4S/c23-20-16-8-2-4-10-18(16)27(24,25)22(20)14-6-5-13-21-19-12-11-15-7-1-3-9-17(15)26-19/h1-4,7-10,19,21H,5-6,11-14H2/t19-/m1/s1",R18|R26|R27|,training,,2,778
B3DB_regression_659,5-butyl-5-ethyl barbituric acid (butethal),"5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione",CCCCC1(CC)C(=O)NC(=O)NC1=O,6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|6473.0|,0.19,"InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|,training,,2,778
B3DB_regression_660,sulforidazine,10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylphenothiazine,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21,31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|31765.0|,0.2,"InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",R3|R11|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R4|R2|R2|R8|R27|R40|R5|,training,,2,778
B3DB_regression_661,secobarbital,"5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,5193.0|5193.0|5193.0|5193.0|5193.0|5193.0|5193.0|,0.2,"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",R4|R8|R21|R27|R40|R43|R47|,training,,2,778
B3DB_regression_662,secobarbital,"5-[(2r)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O,31143.0|31143.0|31143.0|31143.0|31143.0|,0.2,"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_663,1-pentanol,pentan-1-ol,CCCCCO,6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|6276.0|,0.2,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R25|R41|R3|R38|,training,,2,778
B3DB_regression_664,chembl190860,2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline,CN(C)Cc1ccccc1Sc1ccc(F)cc1N,10265481.0|10265481.0|10265481.0|10265481.0|10265481.0|,0.2,"InChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_665,schembl10031243,"12-methoxy-7-methyl-16-oxa-7-azatetracyclo[11.2.1.05,15.09,14]hexadeca-4,9(14),10,12-tetraen-3-ol",COc1ccc2c3c1OC1CC(O)C=C(CN(C)C2)C31,59664531.0|59664531.0|59664531.0|59664531.0|59664531.0|,0.2,"InChI=1S/C16H19NO3/c1-17-7-9-3-4-12(19-2)16-15(9)14-10(8-17)5-11(18)6-13(14)20-16/h3-5,11,13-14,18H,6-8H2,1-2H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_667,(r)-enflurane,"(2r)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane",FC(F)OC(F)(F)[C@H](F)Cl,11052326.0|11052326.0|,0.2,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1",R5|R48|,training,chemical name corrected,2,778
B3DB_regression_669,ethyl t-butyl ether,2-ethoxy-2-methylpropane,CCOC(C)(C)C,12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|12512.0|,0.22,"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_670,talsupram,"3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-n-methylpropan-1-amine",CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21,33014.0|33014.0|33014.0|33014.0|33014.0|,0.22,"InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_671,dextromethorphan,"(1r,9r,10s)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,6916184.0|6916184.0|6916184.0|6916184.0|6916184.0|,0.22,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17-,18-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_672,"b-066, skb-42","n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzoxazol-2-amine",c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3o2)c1,14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|14022499.0|,0.22,"InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)",R2|R2|R3|R3|R8|R12|R18|R20|R21|R25|R26|R27|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|R40|,training,,2,778
B3DB_regression_673,scopolamine,"(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,5184.0|5184.0|5184.0|5184.0|5184.0|5184.0|5184.0|,0.23,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",R8|R21|R27|R43|R47|R4|R40|,training,,2,778
B3DB_regression_674,scopolamide (scopolamine),"(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2r)-3-hydroxy-2-phenylpropanoate",CN1C2CC(OC(=O)[C@@H](CO)c3ccccc3)CC1C1OC12,24211936.0|24211936.0|24211936.0|24211936.0|24211936.0|,0.23,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m0/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_675,compound 14b,"n-(2,6-dimethylphenyl)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine",Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCCC3)cc2)n2cncc12,16126744.0|16126744.0|16126744.0|,0.23,"InChI=1S/C26H29N5O/c1-19-6-5-7-20(2)25(19)29-26-24-16-27-18-31(24)23(17-28-26)21-8-10-22(11-9-21)32-15-14-30-12-3-4-13-30/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,28,29)",R18|R26|R27|,training,,2,778
B3DB_regression_676,pyrene,pyrene,c1cc2ccc3cccc4ccc(c1)c2c34,31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|31423.0|,0.23,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_677,5-octyl-5-ethyl barbituric acid,"5-ethyl-5-octyl-1,3-diazinane-2,4,6-trione",CCCCCCCCC1(CC)C(=O)NC(=O)NC1=O,13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|13755681.0|,0.24,"InChI=1S/C14H24N2O3/c1-3-5-6-7-8-9-10-14(4-2)11(17)15-13(19)16-12(14)18/h3-10H2,1-2H3,(H2,15,16,17,18,19)",R2|R2|R8|R27|R21|R27|R43|R46|R47|R40|R3|R38|R25|R41|,training,,2,778
B3DB_regression_678,"gr 205171, vofopitant",n-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine,COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1,122033.0|122033.0|122033.0|,0.24,"InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_679,chembl368590,"5-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one",CCCN(CCC)CCc1ccc2c(c1)CC(=O)N2,44383796.0|44383796.0|44383796.0|44383796.0|44383796.0|,0.25,"InChI=1S/C16H24N2O/c1-3-8-18(9-4-2)10-7-13-5-6-15-14(11-13)12-16(19)17-15/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,17,19)",R2|R2|R8|R27|R48|,training,,2,778
B3DB_regression_680,spiperone,"8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|5265.0|,0.26,"InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)",R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R47|,training,,2,778
B3DB_regression_681,"(+)-4-propyl- 3,4,4a,5,6,10b-hexahydro- 2h-naphtho[1,2-b][1,4]oxazin-9-ol","4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol",CCCN1CCOC2c3cc(O)ccc3CCC21,10060538.0|10060538.0|10060538.0|10060538.0|10060538.0|10060538.0|,0.26,"InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_682,teflurane,"2-bromo-1,1,1,2-tetrafluoroethane",FC(Br)C(F)(F)F,31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|31300.0|,0.27,"InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H",R41|R3|R38|R40|R11|R11|R12|R17|R21|R22|R25|R27|R32|R33|R35|R36|R39|R43|R44|R46|R47|R49|R2|R2|R8|R27|,training,,2,778
B3DB_regression_684,ethyl 4-aminobenzoate (benzocaine),ethyl 4-aminobenzoate,CCOC(=O)c1ccc(N)cc1,2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|2337.0|,0.27,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",R3|R21|R25|R27|R38|R41|R42|R43|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_685,lin_train_55,"3-bromo-1,1,1,3-tetrafluoropropane",FC(Br)CC(F)(F)F,23235109.0|23235109.0|23235109.0|23235109.0|23235109.0|23235109.0|23235109.0|23235109.0|23235109.0|23235109.0|23235109.0|,0.27,"InChI=1S/C3H3BrF4/c4-2(5)1-3(6,7)8/h2H,1H2",R12|R21|R25|R27|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_686,butyl acetate,butyl acetate,CCCCOC(C)=O,31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|31272.0|,0.28,"InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",R25|R41|R3|R38|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|,training,,2,778
B3DB_regression_687,r82913,"6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione",CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C,3010454.0|3010454.0|3010454.0|3010454.0|3010454.0|,0.28,"InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_688,ondansetron,,CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)CC=N1,nan|nan|nan|,0.28,"InChI=1S/C19H20N2O/c1-12-13(9-10-20-12)11-14-7-8-17-18(19(14)22)15-5-3-4-6-16(15)21(17)2/h3-6,10,14H,7-9,11H2,1-2H3",R2|R2|R25|,training,,2,778
B3DB_regression_690,364079-69-6,2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1h-pyrimidin-6-one,CC(C)(C)c1nc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)cc(C(F)(F)F)n1,9916104.0|9916104.0|9916104.0|9916104.0|9916104.0|9916104.0|9916104.0|9916104.0|,0.3,"InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)",R25|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_691,sb-222200,3-methyl-2-phenyl-n-(1-phenylpropyl)quinoline-4-carboxamide,CCC(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|3946663.0|,0.3,"InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)",R3|R12|R18|R21|R25|R26|R27|R27|R36|R38|R41|R43|R46|R47|R49|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_694,sb222200,3-methyl-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,6604009.0|6604009.0|6604009.0|,0.3,"InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1",R11|R17|R48|,training,,2,778
B3DB_regression_695,minaprine,4-methyl-n-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,4199.0|4199.0|4199.0|,0.3,"InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)",R18|R26|R27|,training,,2,778
B3DB_regression_696,chembl481689,n-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide,Cc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C,24894001.0|24894001.0|24894001.0|,0.3,"InChI=1S/C27H33ClN4O2/c1-19(2)18-34-25-11-10-24(28)15-23(25)17-32-20(3)14-26(30-32)29-27(33)22-8-6-21(7-9-22)16-31-12-4-5-13-31/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,29,30,33)",R18|R26|R27|,training,,2,778
B3DB_regression_701,ar-1d9859,"2-butyl-6,7-dimethoxy-3,3a,4,8b-tetrahydro-1h-indeno[1,2-c]pyrrole;hydrochloride",CCCCN1CC2Cc3cc(OC)c(OC)cc3C2C1,6086.0|6086.0|6086.0|6086.0|6086.0|6086.0|6086.0|6086.0|6086.0|6086.0|,0.31,"InChI=1S/C17H25NO2/c1-4-5-6-18-10-13-7-12-8-16(19-2)17(20-3)9-14(12)15(13)11-18/h8-9,13,15H,4-7,10-11H2,1-3H3",R8|R21|R27|R2|R2|R25|R27|R43|R46|R47|,training,,2,778
B3DB_regression_702,357-70-0,"9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol",COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,3449.0|3449.0|3449.0|3449.0|3449.0|3449.0|3449.0|3449.0|3449.0|3449.0|,0.32,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3",R2|R2|R27|R40|R25|R27|R43|R46|R47|R4|,training,,2,778
B3DB_regression_703,galanthamine,"(1s,12s,14r)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol",COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,9651.0|9651.0|,0.32,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1",R8|R21|,training,,2,778
B3DB_regression_704,163257-88-3,,Cc1nc2cc(CNC3CCCNC3c3ccccc3)c(OC(C)C)cc2s1,nan|nan|nan|nan|nan|nan|nan|nan|nan|,0.32,"InChI=1S/C23H29N3OS/c1-15(2)27-21-13-22-20(26-16(3)28-22)12-18(21)14-25-19-10-7-11-24-23(19)17-8-5-4-6-9-17/h4-6,8-9,12-13,15,19,23-25H,7,10-11,14H2,1-3H3",R2|R2|R8|R27|R40|R4|R25|R46|R47|,training,,2,778
B3DB_regression_705,494-97-3,3-pyrrolidin-2-ylpyridine,c1cncc(C2CCCN2)c1,412.0|412.0|412.0|412.0|412.0|412.0|,0.32,"InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2",R8|R40|R21|R27|R43|R4|,training,,2,778
B3DB_regression_706,hydrocodone,"(4r,4ar,7ar,12bs)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,5284569.0|5284569.0|5284569.0|,0.32,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_707,antihistamine-1,1-[(4-fluorophenyl)methyl]-2-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]benzimidazole,Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1,45272895.0|45272895.0|45272895.0|45272895.0|,0.32,"InChI=1S/C23H24FN5/c1-17-14-25-29(15-17)20-10-12-27(13-11-20)23-26-21-4-2-3-5-22(21)28(23)16-18-6-8-19(24)9-7-18/h2-9,14-15,20H,10-13,16H2,1H3",R2|R2|R25|R46|,training,,2,778
B3DB_regression_708,4-oh-tiq,"1,2,3,4-tetrahydroisoquinolin-4-ol",OC1CNCc2ccccc21,11744792.0|11744792.0|11744792.0|,0.32,"InChI=1S/C9H11NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-4,9-11H,5-6H2",R18|R26|R27|,training,,2,778
B3DB_regression_709,494-97-3,3-[(2s)-pyrrolidin-2-yl]pyridine,c1cncc([C@@H]2CCCN2)c1,91462.0|91462.0|91462.0|91462.0|91462.0|,0.32,"InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_710,4205-93-0,"n-(2,6-dibromophenyl)-4,5-dihydro-1h-imidazol-2-amine",Brc1cccc(Br)c1NC1=NCCN1,10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|10245368.0|,0.33,"InChI=1S/C9H9Br2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",R2|R2|R25|R27|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_711,1.1.1.2-tetrachloroethane,"1,1,1,2-tetrachloroethane",ClCC(Cl)(Cl)Cl,12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|12418.0|,0.33,"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2",R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_712,lidocaine,"2-(diethylamino)-n-(2,6-dimethylphenyl)acetamide",CCN(CC)CC(=O)Nc1c(C)cccc1C,3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|3676.0|,0.34,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R41|R42|R43|R46|R47|R40|,training,,2,778
B3DB_regression_713,lin_train_45,"3-bromo-3-chloro-1,1,1-trifluoropropane",FC(F)(F)CC(Cl)Br,18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|18356503.0|,0.35,"InChI=1S/C3H3BrClF3/c4-2(5)1-3(6,7)8/h2H,1H2",R2|R2|R8|R27|R40|R12|R21|R25|R27|R43|R46|R47|,training,,2,778
B3DB_regression_714,"4-bromo-4-chloro-1,1,1- trifluoro-butane",,FC(F)(F)CCC(Cl)Br,nan|nan|nan|nan|nan|,0.35,"InChI=1S/C4H5BrClF3/c5-3(6)1-2-4(7,8)9/h3H,1-2H2",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_715,5-hexyl-5-ethyl barbituric acid,"5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trione",CCCCCCC1(CC)C(=O)NC(=O)NC1=O,8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|8942.0|,0.36,"InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)",R21|R27|R43|R46|R47|R2|R2|R8|R27|R40|R3|R38|R25|R41|,training,,2,778
B3DB_regression_717,tert-butylmethylether,2-methoxy-2-methylpropane,COC(C)(C)C,15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|15413.0|,0.36,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_718,161499-49-6,"n-[[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine",COc1ccc(-c2nccs2)cc1CNC1CCCNC1c1ccccc1,9907851.0|9907851.0|9907851.0|9907851.0|9907851.0|9907851.0|9907851.0|9907851.0|9907851.0|,0.36,"InChI=1S/C22H25N3OS/c1-26-20-10-9-17(22-24-12-13-27-22)14-18(20)15-25-19-8-5-11-23-21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19,21,23,25H,5,8,11,15H2,1H3",R25|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_719,chembl1935441,(2r)-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]morpholine,Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1,57395287.0|57395287.0|57395287.0|57395287.0|57395287.0|,0.36,"InChI=1S/C19H21N3O/c1-14-6-8-15(9-7-14)13-22-17-5-3-2-4-16(17)21-19(22)18-12-20-10-11-23-18/h2-9,18,20H,10-13H2,1H3/t18-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_721,compound-s16d,8-chloro-2-[3-(4-phenylpiperidin-1-yl)cyclopenten-1-yl]-3h-quinazolin-4-one,O=c1[nH]c(C2=CC(N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12,135817291.0|135817291.0|135817291.0|,0.36,"InChI=1S/C24H24ClN3O/c25-21-8-4-7-20-22(21)26-23(27-24(20)29)18-9-10-19(15-18)28-13-11-17(12-14-28)16-5-2-1-3-6-16/h1-8,15,17,19H,9-14H2,(H,26,27,29)",R18|R26|R27|,training,,2,778
B3DB_regression_722,chembl515025,2-cyano-n-methyl-4-[(1-methylpiperidin-4-yl)methoxy]-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1,44579121.0|44579121.0|44579121.0|,0.37,"InChI=1S/C24H36N6O2/c1-26-22(31)20-21(27-15-17-4-10-24(11-5-17)8-3-9-24)28-19(14-25)29-23(20)32-16-18-6-12-30(2)13-7-18/h17-18H,3-13,15-16H2,1-2H3,(H,26,31)(H,27,28,29)",R18|R26|R27|,training,,2,778
B3DB_regression_723,135095-42-0,2-benzhydryl-n-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,9931510.0|9931510.0|9931510.0|9931510.0|9931510.0|9931510.0|9931510.0|9931510.0|9931510.0|,0.37,"InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3",R2|R2|R8|R25|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_725,bunitrolol,2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile,CC(C)(C)NCC(O)COc1ccccc1C#N,2473.0|2473.0|2473.0|2473.0|2473.0|2473.0|2473.0|2473.0|2473.0|,0.38,"InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3",R2|R2|R8|R21|R25|R27|R27|R47|R40|,training,,2,778
B3DB_regression_726,tz-11,"n-(2,5-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1ccc(Cl)c(N=C2NCCN2)c1,11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|11777724.0|,0.38,"InChI=1S/C9H9Cl2N3/c10-6-1-2-7(11)8(5-6)14-9-12-3-4-13-9/h1-2,5H,3-4H2,(H2,12,13,14)",R4|R2|R2|R2|R2|R8|R25|R27|R27|R46|R47|R40|,training,,2,778
B3DB_regression_727,141060-39-1,"6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one",O=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCN1CCCCC1,10884606.0|10884606.0|10884606.0|10884606.0|10884606.0|10884606.0|,0.38,"InChI=1S/C24H25N5O/c30-22-13-12-20(25-29(22)18-17-27-14-6-2-7-15-27)23-21-11-5-8-16-28(21)26-24(23)19-9-3-1-4-10-19/h1,3-5,8-13,16H,2,6-7,14-15,17-18H2",R2|R2|R8|R27|R4|R40|,training,,2,778
B3DB_regression_728,betaxolol,1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|2369.0|,0.39,"InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3",R2|R2|R8|R27|R40|R21|R25|R27|R42|R43|R46|R47|R4|,training,,2,778
B3DB_regression_729,l015600,"n-[(5-methoxy-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2c(c(CNC3CCCNC3c3ccccc3)c1)OCC2,44213642.0|44213642.0|44213642.0|44213642.0|44213642.0|44213642.0|,0.39,"InChI=1S/C21H26N2O2/c1-24-18-12-16-9-11-25-21(16)17(13-18)14-23-19-8-5-10-22-20(19)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22-23H,5,8-11,14H2,1H3",R2|R2|R8|R27|R43|R47|,training,,2,778
B3DB_regression_730,128915-56-0,"9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene",Clc1ccc2c(c1)C1CNCC1c1ccccc1O2,14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|14577084.0|,0.39,"InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2",R2|R2|R27|R40|R3|R25|R36|R38|R41|R43|R46|R47|R49|R4|,training,,2,778
B3DB_regression_731,"b-106, org30526",,Clc1ccc2c(c1)C1CCNCC1c1ccccc1O2,nan|nan|nan|nan|,0.39,"InChI=1S/C17H16ClNO/c18-11-5-6-17-14(9-11)12-7-8-19-10-15(12)13-3-1-2-4-16(13)20-17/h1-6,9,12,15,19H,7-8,10H2",R18|R26|R27|R43|,training,,2,778
B3DB_regression_732,chembl1935437,1-[(4-fluorophenyl)methyl]-2-[(3r)-piperidin-3-yl]benzimidazole,Fc1ccc(Cn2c([C@@H]3CCCNC3)nc3ccccc32)cc1,57404030.0|57404030.0|57404030.0|57404030.0|57404030.0|,0.39,"InChI=1S/C19H20FN3/c20-16-9-7-14(8-10-16)13-23-18-6-2-1-5-17(18)22-19(23)15-4-3-11-21-12-15/h1-2,5-10,15,21H,3-4,11-13H2/t15-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_734,xylene,"1,2-xylene",Cc1ccccc1C,7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|7237.0|,0.4,"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",R12|R35|R39|R20|R43|R44|R8|R21|R27|R40|R2|R2|R27|R5|R3|R25|R38|R41|R46|R47|,training,,2,778
B3DB_regression_735,isopropyl acetate,propan-2-yl acetate,CC(=O)OC(C)C,7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|7915.0|,0.4,"InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3",R3|R38|R25|R41|R40|R21|R27|R43|R46|R47|R2|R2|R8|R27|,training,,2,778
B3DB_regression_739,pentyl acetate,pentyl acetate,CCCCCOC(C)=O,12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|12348.0|,0.4,"InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3",R21|R25|R27|R41|R43|R46|R47|R2|R2|R8|R27|R40|R3|R38|,training,,2,778
B3DB_regression_740,pfizer compound 11,2-phenyl-n-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine,CC(C)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,9866153.0|9866153.0|9866153.0|9866153.0|9866153.0|9866153.0|9866153.0|9866153.0|,0.41,"InChI=1S/C22H27F3N2O2/c1-15(2)28-20-11-10-18(29-22(23,24)25)13-17(20)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3",R2|R2|R8|R25|R27|R47|R4|R40|,training,,2,778
B3DB_regression_742,tz-21,"n-(4-bromo-2,6-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1cc(Br)cc(Cl)c1NC1=NCCN1,12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|12406842.0|,0.41,"InChI=1S/C9H8BrCl2N3/c10-5-3-6(11)8(7(12)4-5)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)",R2|R2|R2|R2|R8|R25|R27|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_743,butyl 4-aminobenzoate (butamben),butyl 4-aminobenzoate,CCCCOC(=O)c1ccc(N)cc1,2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|2482.0|,0.42,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3",R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47|,training,,2,778
B3DB_regression_745,tert-butylbenzene,tert-butylbenzene,CC(C)(C)c1ccccc1,7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|7366.0|,0.43,"InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3",R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_746,869802-58-4,"5-(azepan-1-yl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one",CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12,11559235.0|11559235.0|11559235.0|11559235.0|11559235.0|,0.43,"InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_747,chembl1095819,1-[(4-fluorophenyl)methyl]-2-[(3r)-1-methylpiperidin-3-yl]benzimidazole,CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1,46888857.0|46888857.0|46888857.0|46888857.0|46888857.0|,0.43,"InChI=1S/C20H22FN3/c1-23-12-4-5-16(14-23)20-22-18-6-2-3-7-19(18)24(20)13-15-8-10-17(21)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3/t16-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_748,ica-27243,"n-(6-chloropyridin-3-yl)-3,4-difluorobenzamide",O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,9903497.0|9903497.0|9903497.0|,0.44,"InChI=1S/C12H7ClF2N2O/c13-11-4-2-8(6-16-11)17-12(18)7-1-3-9(14)10(15)5-7/h1-6H,(H,17,18)",R18|R26|R27|,training,,2,778
B3DB_regression_749,chebi: 338961,"n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-thiazol-2-amine",c1cc(CN2CCCCC2)cc(OCCCNc2nccs2)c1,14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|14022497.0|,0.44,"InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)",R2|R2|R3|R3|R8|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|R40|,training,,2,778
B3DB_regression_750,isobutyl acetate,2-methylpropyl acetate,CC(=O)OCC(C)C,8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|8038.0|,0.45,"InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3",R3|R38|R2|R2|R8|R27|R40|R21|R25|R27|R41|R43|R46|R47|,training,,2,778
B3DB_regression_751,styrene,styrene,C=Cc1ccccc1,7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|7501.0|,0.45,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R46|R47|,training,,2,778
B3DB_regression_752,propoxyphene,"[(3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate",CCC(=O)OC(Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,25137868.0|25137868.0|25137868.0|,0.46,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22?/m1/s1",R18|R26|R27|,training,,2,778
B3DB_regression_753,n-methylspiperone,"8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|119146.0|,0.46,"InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3",R3|R21|R25|R27|R38|R41|R43|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_754,147116-67-4,2-benzhydryl-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,COc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,17905241.0|17905241.0|17905241.0|17905241.0|17905241.0|17905241.0|17905241.0|17905241.0|17905241.0|,0.46,"InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3",R25|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_755,21571-08-4,"n-(2,4,6-trichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|10470115.0|,0.47,"InChI=1S/C9H8Cl3N3/c10-5-3-6(11)8(7(12)4-5)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)",R2|R2|R2|R2|R8|R25|R27|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_756,pk 11195,n-butan-2-yl-1-(2-chlorophenyl)-n-methylisoquinoline-3-carboxamide,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|1345.0|,0.48,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3",R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|,training,,2,778
B3DB_regression_757,pfizer compound 17,"n-[(6-methoxy-2-methyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C)nc2cc1CNC1CCCNC1c1ccccc1,22620050.0|22620050.0|22620050.0|22620050.0|22620050.0|22620050.0|22620050.0|22620050.0|22620050.0|,0.48,"InChI=1S/C21H25N3OS/c1-14-24-18-11-16(19(25-2)12-20(18)26-14)13-23-17-9-6-10-22-21(17)15-7-4-3-5-8-15/h3-5,7-8,11-12,17,21-23H,6,9-10,13H2,1-2H3",R2|R2|R8|R27|R40|R25|R46|R47|R4|,training,,2,778
B3DB_regression_758,pfizer compound 1,2-benzhydryl-n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,COc1ccc(C(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,6426143.0|6426143.0|6426143.0|6426143.0|6426143.0|6426143.0|6426143.0|6426143.0|6426143.0|,0.48,"InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3",R2|R2|R8|R27|R40|R25|R46|R47|R4|,training,,2,778
B3DB_regression_759,chembl506480,"1-[6-(diethylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one",CCN(CC)Cc1ccc2c(c1)CCC(N1CCN(CCc3ccc(F)cc3)CC1=O)C2,44592215.0|44592215.0|44592215.0|44592215.0|44592215.0|44592215.0|,0.48,"InChI=1S/C27H36FN3O/c1-3-29(4-2)19-22-5-8-24-18-26(12-9-23(24)17-22)31-16-15-30(20-27(31)32)14-13-21-6-10-25(28)11-7-21/h5-8,10-11,17,26H,3-4,9,12-16,18-20H2,1-2H3",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_760,chembl193400,5-chloro-1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylindole,O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21,9822810.0|9822810.0|9822810.0|,0.48,"InChI=1S/C18H17Cl2N3O2S/c19-13-2-1-3-14(12-13)26(24,25)23-9-6-15-17(23)5-4-16(20)18(15)22-10-7-21-8-11-22/h1-6,9,12,21H,7-8,10-11H2",R18|R26|R27|,training,,2,778
B3DB_regression_763,pfizer compound 19,"n-[(6-methoxy-2-methyl-1,3-benzoxazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2oc(C)nc2cc1CNC1CCCNC1c1ccccc1,22620080.0|22620080.0|22620080.0|22620080.0|22620080.0|22620080.0|22620080.0|22620080.0|22620080.0|,0.49,"InChI=1S/C21H25N3O2/c1-14-24-18-11-16(19(25-2)12-20(18)26-14)13-23-17-9-6-10-22-21(17)15-7-4-3-5-8-15/h3-5,7-8,11-12,17,21-23H,6,9-10,13H2,1-2H3",R25|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_764,mirtazapine,"5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene",CN1CCN2c3ncccc3Cc3ccccc3C2C1,4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|4205.0|,0.5,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",R20|R5|R2|R2|R8|R27|R40|R3|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R43|R44|R46|R47|R49|R50|R4|,training,,2,778
B3DB_regression_765,mepyramine (pyrilamine),"n'-[(4-methoxyphenyl)methyl]-n,n-dimethyl-n'-pyridin-2-ylethane-1,2-diamine",COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|4992.0|,0.5,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",R11|R12|R18|R21|R25|R26|R27|R27|R35|R36|R39|R42|R43|R46|R48|R49|R49|R2|R2|R8|R27|R40|R3|R5|R5|R38|R41|R44|R47|R48|R49|R4|,training,,2,778
B3DB_regression_766,chembl351067,"6-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2c(Cl)cccc2N1,14590445.0|14590445.0|14590445.0|14590445.0|14590445.0|14590445.0|14590445.0|14590445.0|,0.5,"InChI=1S/C15H11ClN2O/c16-11-7-4-8-12-14(11)15(17-9-13(19)18-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19)",R2|R2|R3|R8|R27|R38|R41|R47|,training,,2,778
B3DB_regression_767,nonane,nonane,CCCCCCCCC,8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|8141.0|,0.52,"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47|,training,,2,778
B3DB_regression_768,org-32104,"16-methyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-7-ol",Cc1cccc2c1Oc1ccccc1C1(O)CCNCC21,22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|22154175.0|,0.52,"InChI=1S/C18H19NO2/c1-12-5-4-6-13-15-11-19-10-9-18(15,20)14-7-2-3-8-16(14)21-17(12)13/h2-8,15,19-20H,9-11H2,1H3",R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|,training,,2,778
B3DB_regression_769,schembl12537969,"(4r)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",Fc1ccc([C@@H]2CCNCC2COc2ccc3c(c2)OCO3)cc1,44274603.0|44274603.0|44274603.0|,0.52,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14?,17-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_770,1977-15-7,"11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol",CNCCCN1c2ccccc2CCc2cc(O)ccc21,121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|121249.0|,0.53,"InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3",R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R4|R21|R27|,training,,2,778
B3DB_regression_771,propyl-4-aminobenzoate,propyl 4-aminobenzoate,CCCOC(=O)c1ccc(N)cc1,7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|7174.0|,0.55,"InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3",R43|R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_772,afe,,CN(C)c1ccccc1Sc1ccc(CCF)cc1N,nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|,0.55,"InChI=1S/C16H19FN2S/c1-19(2)14-5-3-4-6-16(14)20-15-8-7-12(9-10-17)11-13(15)18/h3-8,11H,9-10,18H2,1-2H3",R25|R41|R3|R38|R40|R43|R46|R47|R2|R2|R8|R27|,training,,2,778
B3DB_regression_773,isopentylacetate ,3-methylbutyl acetate,CC(=O)OCCC(C)C,31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|31276.0|,0.55,"InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3",R21|R27|R43|R46|R47|R2|R2|R8|R27|R40|R25|R41|R3|R38|,training,,2,778
B3DB_regression_774,dihydrocodeine,"(4r,4ar,7s,7ar,12bs)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,5284543.0|5284543.0|5284543.0|5284543.0|5284543.0|5284543.0|,0.55,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_775,2-bromopropane,2-bromopropane,CC(C)Br,6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|6358.0|,0.56,"InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,2,778
B3DB_regression_776,sb-277011a,"n-[4-[2-(6-cyano-3,4-dihydro-1h-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide",N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2,5311096.0|5311096.0|5311096.0|,0.56,"InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)",R18|R26|R27|,training,,2,778
B3DB_regression_777,nsc 15312,"1,2,3,4-tetrahydroisoquinoline",c1ccc2c(c1)CCNC2,7046.0|7046.0|7046.0|,0.56,"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2",R18|R26|R27|,training,,2,778
B3DB_regression_778,selegiline,(2r)-n-methyl-1-phenyl-n-prop-2-ynylpropan-2-amine,C#CCN(C)[C@H](C)Cc1ccccc1,26757.0|26757.0|26757.0|,0.57,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1",R18|R26|R27|,training,,2,778
B3DB_regression_779,chembl371222,"n-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-methoxy-1h-indazol-3-amine",COc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1,11531010.0|11531010.0|11531010.0|11531010.0|11531010.0|11531010.0|,0.57,"InChI=1S/C21H24N4O3/c1-26-16-3-4-18-17(11-16)21(24-23-18)22-15-6-8-25(9-7-15)12-14-2-5-19-20(10-14)28-13-27-19/h2-5,10-11,15H,6-9,12-13H2,1H3,(H2,22,23,24)",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_780,chembl382773,1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one,Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1,15949564.0|15949564.0|15949564.0|,0.57,"InChI=1S/C23H32F3N5O/c1-17-7-10-31(20(32)15-17)9-6-5-8-29-11-13-30(14-12-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3",R18|R26|R27|,training,,2,778
B3DB_regression_781,triazolam,,Cc1nnc2n1C1CCC(Cl)CC1C(c1ccccc1Cl)=NC2,nan|nan|,0.57,"InChI=1S/C17H18Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-5,11,13,15H,6-9H2,1H3",R38|R41|,training,,2,778
B3DB_regression_783,tz-19,"n-(2,4,6-tribromophenyl)-4,5-dihydro-1h-imidazol-2-amine",Brc1cc(Br)c(NC2=NCCN2)c(Br)c1,12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|12406843.0|,0.58,"InChI=1S/C9H8Br3N3/c10-5-3-6(11)8(7(12)4-5)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)",R2|R2|R8|R27|R40|R2|R2|R25|R27|R46|R47|R4|,training,,2,778
B3DB_regression_784,(s)-flurocarazolol,(2s)-1-(9h-carbazol-4-yloxy)-3-(1-fluoropropan-2-ylamino)propan-2-ol,CC(CF)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12,10358392.0|10358392.0|10358392.0|10358392.0|10358392.0|10358392.0|,0.58,"InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3/t12?,13-/m0/s1",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_785,604-75-1,"7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|4616.0|,0.6,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",R3|R4|R40|R38|R41|R50|R21|R27|R8|R2|R2|R27|R3|R11|R12|R17|R20|R25|R35|R36|R42|R43|R44|R47|R49|R49|,training,,2,778
B3DB_regression_786,desmonomethylpromazine,n-methyl-3-phenothiazin-10-ylpropan-1-amine,CNCCCN1c2ccccc2Sc2ccccc21,28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|28315.0|,0.6,"InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3",R2|R2|R8|R27|R40|R3|R11|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R46|R47|R4|R5|,training,,2,778
B3DB_regression_787,cocaine,methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|2826.0|,0.6,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3",R3|R38|R18|R25|R26|R27|R27|R41|R43|R46|R47|R2|R2|R27|R40|,training,,2,778
B3DB_regression_788,5-hydroxytryptamine (5-ht) receptor ligand 1b,"5-chloro-n-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1h-quinazolin-2-imine",CC1NC(=NCC(F)F)Nc2cccc(Cl)c21,135458393.0|135458393.0|135458393.0|135458393.0|135458393.0|135458393.0|,0.6,"InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_789,bremazocine,"1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C,1223.0|1223.0|1223.0|1223.0|1223.0|,0.6,"InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_790,77-lh-28-1,"1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one",CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1,10236758.0|10236758.0|10236758.0|,0.6,"InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_791,benzoylmethylecgonine,"methyl (2r,3s)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate",COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C,5760.0|5760.0|,0.6,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1",R21|R8|,training,,2,778
B3DB_regression_792,amoxapine,"8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine",Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,2170.0|2170.0|2170.0|2170.0|2170.0|,0.6,"InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_794,1-(2-pyrimidinyl)-piperazine,2-piperazin-1-ylpyrimidine,c1cnc(N2CCNCC2)nc1,88747.0|88747.0|88747.0|,0.6,"InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2",R18|R26|R27|,training,,2,778
B3DB_regression_795,tert-butylcyclohexane,tert-butylcyclohexane,CC(C)(C)C1CCCCC1,18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|18508.0|,0.61,"InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3",R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_796,oxazepam,,CC1=NC(O)C(=O)Nc2ccc(Cl)cc21,nan|nan|nan|,0.61,"InChI=1S/C10H9ClN2O2/c1-5-7-4-6(11)2-3-8(7)13-10(15)9(14)12-5/h2-4,9,14H,1H3,(H,13,15)",R18|R26|R27|,training,,2,778
B3DB_regression_798,pfizer compound 24,"n-[(2-cyclopropyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C3CC3)nc2cc1CNC1CCCNC1c1ccccc1,22620085.0|22620085.0|22620085.0|22620085.0|22620085.0|22620085.0|22620085.0|22620085.0|22620085.0|,0.62,"InChI=1S/C23H27N3OS/c1-27-20-13-21-19(26-23(28-21)16-9-10-16)12-17(20)14-25-18-8-5-11-24-22(18)15-6-3-2-4-7-15/h2-4,6-7,12-13,16,18,22,24-25H,5,8-11,14H2,1H3",R2|R2|R8|R25|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_799,venlafaxine,1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,5656.0|5656.0|5656.0|,0.62,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",R18|R26|R27|,training,,2,778
B3DB_regression_800,145877-52-7,n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,9864647.0|9864647.0|9864647.0|9864647.0|9864647.0|9864647.0|9864647.0|,0.63,"InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3",R2|R2|R8|R27|R47|R4|R40|,training,,2,778
B3DB_regression_801,mefloquine,"[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol",OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|4046.0|,0.63,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2",R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R41|R43|R47|R40|,training,,2,778
B3DB_regression_803,doxylamine,"n,n-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine",CN(C)CCOC(C)(c1ccccc1)c1ccccn1,3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|3162.0|,0.64,"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3",R8|R40|R3|R18|R20|R21|R26|R27|R27|R38|R41|R43|R47|,training,,2,778
B3DB_regression_804,doxylamine,"n,n-dimethyl-2-[(1s)-1-phenyl-1-pyridin-2-ylethoxy]ethanamine",CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1,25271652.0|25271652.0|25271652.0|25271652.0|25271652.0|,0.64,"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/t17-/m0/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_805,fauc-113,"3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine",Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1,10404144.0|10404144.0|10404144.0|10404144.0|10404144.0|10404144.0|,0.64,"InChI=1S/C18H19ClN4/c19-16-4-6-17(7-5-16)22-11-9-21(10-12-22)14-15-13-20-23-8-2-1-3-18(15)23/h1-8,13H,9-12,14H2",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_807,decane,decane,CCCCCCCCCC,15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|15600.0|,0.67,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",R3|R25|R38|R41|R40|R21|R27|R43|R46|R47|R2|R2|R8|R27|,training,,2,778
B3DB_regression_808,octane,octane,CCCCCCCC,356.0|356.0|356.0|356.0|356.0|356.0|356.0|356.0|356.0|356.0|356.0|356.0|356.0|356.0|,0.69,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|,training,,2,778
B3DB_regression_809,chembl142149,n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine,c1ccc(NCCCOc2cccc(CN3CCCCC3)c2)nc1,10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|10019237.0|,0.69,"InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)",R2|R2|R3|R3|R8|R12|R18|R20|R21|R25|R26|R27|R27|R27|R35|R36|R38|R38|R41|R41|R43|R46|R47|R48|R49|R49|R4|R40|,training,,2,778
B3DB_regression_810,"1,2,3,4-tetrahydroquinoline","1,2,3,4-tetrahydroquinoline",c1ccc2c(c1)CCCN2,69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|69460.0|,0.7,"InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2",R40|R12|R25|R35|R39|R46|R47|R27|R2|R2|R21|R27|R43|R8|R5|,training,,2,778
B3DB_regression_811,irie-13b,2-cyano-4-(2-hydroxyethoxy)-n-methyl-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO,25030810.0|25030810.0|25030810.0|,0.7,"InChI=1S/C19H27N5O3/c1-21-17(26)15-16(23-14(11-20)24-18(15)27-10-9-25)22-12-13-3-7-19(8-4-13)5-2-6-19/h13,25H,2-10,12H2,1H3,(H,21,26)(H,22,23,24)",R18|R26|R27|,training,,2,778
B3DB_regression_812,perphenazine,2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,4748.0|4748.0|4748.0|4748.0|4748.0|,0.7,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_813,quetiapine,"2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol",OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,5002.0|5002.0|5002.0|5002.0|5002.0|,0.7,"InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_814,1-octene,oct-1-ene,C=CCCCCCC,8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|8125.0|,0.74,"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_815,bms-184111,"1-[4-(1,3-benzodioxol-5-yl)-4-methoxycyclohexyl]-4-[(3-methoxyphenyl)methyl]piperidine",COc1cccc(CC2CCN(C3CCC(OC)(c4ccc5c(c4)OCO5)CC3)CC2)c1,10388384.0|10388384.0|10388384.0|10388384.0|10388384.0|10388384.0|10388384.0|,0.74,"InChI=1S/C27H35NO4/c1-29-24-5-3-4-21(17-24)16-20-10-14-28(15-11-20)23-8-12-27(30-2,13-9-23)22-6-7-25-26(18-22)32-19-31-25/h3-7,17-18,20,23H,8-16,19H2,1-2H3",R4|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_816,climazolam,"8-chloro-6-(2-chlorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine",Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,68790.0|68790.0|68790.0|,0.74,"InChI=1S/C18H13Cl2N3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_817,northioridazine,2-methylsulfanyl-10-(2-piperidin-3-ylethyl)phenothiazine,CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2,114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|114376.0|,0.75,"InChI=1S/C20H24N2S2/c1-23-16-8-9-20-18(13-16)22(12-10-15-5-4-11-21-14-15)17-6-2-3-7-19(17)24-20/h2-3,6-9,13,15,21H,4-5,10-12,14H2,1H3",R3|R25|R36|R38|R41|R46|R47|R40|R2|R2|R27|R8|R21|R27|,training,,2,778
B3DB_regression_818,9b,(2r)-2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]morpholine,Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1,57402315.0|57402315.0|57402315.0|57402315.0|57402315.0|,0.77,"InChI=1S/C18H18FN3O/c19-14-7-5-13(6-8-14)12-22-16-4-2-1-3-15(16)21-18(22)17-11-20-9-10-23-17/h1-8,17,20H,9-12H2/t17-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_819,olanzapine,"2-methyl-4-(4-methylpiperazin-1-yl)-5h-thieno[3,2-c][1,5]benzodiazepine",Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1,135398745.0|135398745.0|,0.78,"InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3",R8|R21|,training,,2,778
B3DB_regression_820,sabeluzole,"1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol",CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)cc2)CC1,59823.0|59823.0|59823.0|59823.0|59823.0|59823.0|,0.78,"InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3",R2|R2|R25|R27|R46|R47|,training,,2,778
B3DB_regression_821,515141-51-2,"6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one",COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,9826520.0|9826520.0|9826520.0|9826520.0|9826520.0|,0.78,"InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_822,fluvoxamine,2-[(z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)cc1,5324346.0|5324346.0|5324346.0|5324346.0|,0.79,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14-",R18|R25|R26|R27|,training,,2,778
B3DB_regression_823,fluvoxamine,2-[(e)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,5361192.0|5361192.0|5361192.0|5361192.0|5361192.0|5361192.0|,0.79,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+",R4|R21|R43|R47|R40|R8|,training,,2,778
B3DB_regression_824,(z) fluvoxamine,2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,3404.0|3404.0|3404.0|3404.0|,0.79,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3",R27|R2|R2|R27|,training,,2,778
B3DB_regression_825,northioridazine,2-methylsulfanyl-10-(2-piperidin-2-ylethyl)phenothiazine,CSc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2,558813.0|558813.0|558813.0|558813.0|558813.0|558813.0|558813.0|558813.0|558813.0|,0.8,"InChI=1S/C20H24N2S2/c1-23-16-9-10-20-18(14-16)22(13-11-15-6-4-5-12-21-15)17-7-2-3-8-19(17)24-20/h2-3,7-10,14-15,21H,4-6,11-13H2,1H3",R11|R12|R18|R26|R27|R39|R43|R4|R5|,training,,2,778
B3DB_regression_826,loxapine,"8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine",CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,3964.0|3964.0|3964.0|3964.0|3964.0|,0.8,"InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_827,mchr antagonist 23c,4-(4-ethylphenyl)-n-methyl-n-[1-(3-piperidin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide,CCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N4CCC(N5CCCCC5)C4)C3)cc2)cc1,73226213.0|73226213.0|73226213.0|73226213.0|73226213.0|73226213.0|,0.81,"InChI=1S/C30H40N4O2/c1-3-23-7-9-24(10-8-23)25-11-13-26(14-12-25)29(35)31(2)27-15-19-33(21-27)30(36)34-20-16-28(22-34)32-17-5-4-6-18-32/h7-14,27-28H,3-6,15-22H2,1-2H3",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_829,( + )-4-fluorotranylcypromine,"(1s,2r)-2-(4-fluorophenyl)cyclopropan-1-amine",N[C@H]1C[C@@H]1c1ccc(F)cc1,39235321.0|39235321.0|39235321.0|39235321.0|39235321.0|,0.81,"InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2/t8-,9+/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_830,org4428,"4,16-dimethyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-7-ol",Cc1cccc2c1Oc1ccccc1C1(O)CCN(C)CC21,9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|9860946.0|,0.82,"InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3",R2|R2|R27|R40|R3|R18|R25|R26|R27|R27|R36|R38|R41|R41|R43|R46|R47|R49|R4|,training,,2,778
B3DB_regression_831,beloxepin,"(2r,7r)-4,16-dimethyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-7-ol",Cc1cccc2c1Oc1ccccc1[C@@]1(O)CCN(C)C[C@@H]21,166560.0|166560.0|,0.82,"InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19-/m0/s1",R8|R21|,training,,2,778
B3DB_regression_832,butaperazine,1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one,CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|12598.0|,0.83,"InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3",R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R27|R21|R4|,training,,2,778
B3DB_regression_833,melperone,1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,15387.0|15387.0|15387.0|,0.83,"InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_834,mchr antagonist 19,"n-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-chloro-1h-indazol-3-amine",Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1,11653882.0|11653882.0|11653882.0|11653882.0|11653882.0|11653882.0|11653882.0|11653882.0|11653882.0|,0.83,"InChI=1S/C20H21ClN4O2/c21-14-2-3-17-16(10-14)20(24-23-17)22-15-5-7-25(8-6-15)11-13-1-4-18-19(9-13)27-12-26-18/h1-4,9-10,15H,5-8,11-12H2,(H2,22,23,24)",R2|R2|R18|R20|R25|R26|R27|R27|R46|,training,,2,778
B3DB_regression_835,meperidine,ethyl 1-methyl-4-phenylpiperidine-4-carboxylate,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,4058.0|4058.0|4058.0|4058.0|4058.0|4058.0|4058.0|,0.85,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",R47|R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_836,biperiden,1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|2381.0|,0.85,"InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2",R25|R41|R3|R38|R40|R21|R27|R41|R43|R46|R47|R2|R2|R8|R27|,training,,2,778
B3DB_regression_837,pfizer compound 21,"n-[(2-tert-butyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(C(C)(C)C)nc2cc1CNC1CCCNC1c1ccccc1,22620091.0|22620091.0|22620091.0|22620091.0|22620091.0|22620091.0|22620091.0|22620091.0|22620091.0|,0.85,"InChI=1S/C24H31N3OS/c1-24(2,3)23-27-19-13-17(20(28-4)14-21(19)29-23)15-26-18-11-8-12-25-22(18)16-9-6-5-7-10-16/h5-7,9-10,13-14,18,22,25-26H,8,11-12,15H2,1-4H3",R25|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_838,1-nonene,non-1-ene,C=CCCCCCCC,31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|31285.0|,0.86,"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3",R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_839,2-methyl heptane,2-methylhexane,CCCCC(C)C,11582.0|11582.0|11582.0|11582.0|11582.0|11582.0|11582.0|,0.86,"InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3",R3|R38|R41|R2|R2|R8|R27|,training,,2,778
B3DB_regression_840,145148-39-6,n-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccccc1CNC1CCCNC1c1ccccc1,18435769.0|18435769.0|18435769.0|18435769.0|18435769.0|18435769.0|18435769.0|18435769.0|18435769.0|,0.87,"InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3",R2|R2|R8|R25|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_841,105601-20-5,[3-[1-(dimethylamino)ethyl]phenyl] n-ethyl-n-methylcarbamate,CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,5077.0|5077.0|5077.0|5077.0|5077.0|,0.88,"InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3",R27|R43|R47|R4|R40|,training,,2,778
B3DB_regression_842,rivastigmine,[3-[(1s)-1-(dimethylamino)ethyl]phenyl] n-ethyl-n-methylcarbamate,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,77991.0|77991.0|77991.0|77991.0|77991.0|77991.0|77991.0|,0.88,"InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1",R2|R2|R8|R21|R25|R27|R46|,training,,2,778
B3DB_regression_843,145742-22-9,n-[[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,FC(F)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,10201984.0|10201984.0|10201984.0|10201984.0|10201984.0|10201984.0|10201984.0|10201984.0|,0.88,"InChI=1S/C20H21F5N2O2/c21-19(22)28-17-9-8-15(29-20(23,24)25)11-14(17)12-27-16-7-4-10-26-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18-19,26-27H,4,7,10,12H2",R2|R2|R8|R25|R27|R47|R4|R40|,training,,2,778
B3DB_regression_844,chembl1935446,(2r)-2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]thiomorpholine,Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1,57397056.0|57397056.0|57397056.0|57397056.0|57397056.0|,0.89,"InChI=1S/C18H18FN3S/c19-14-7-5-13(6-8-14)12-22-16-4-2-1-3-15(16)21-18(22)17-11-20-9-10-23-17/h1-8,17,20H,9-12H2/t17-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_845,3-methylhexane (2- ethylpentane),3-methylhexane,CCCC(C)CC,11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|11507.0|,0.9,"InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3",R3|R38|R41|R40|R2|R2|R27|R5|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R27|R32|R33|R35|R36|R39|R44|R46|R47|R49|,training,,2,778
B3DB_regression_847,methylcyclopentane,methylcyclopentane,CC1CCCC1,7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|7296.0|,0.9,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",R5|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R44|R44|R46|R47|R48|R49|R2|R2|R8|R27|R40|R41|R3|R38|,training,,2,778
B3DB_regression_848,metoclopramide,4-amino-5-chloro-n-[2-(diethylamino)ethyl]-2-methoxybenzamide,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,4168.0|4168.0|4168.0|4168.0|4168.0|,0.9,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",R2|R2|R20|R25|R27|,training,,2,778
B3DB_regression_849,am-36,"2,6-ditert-butyl-4-[[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]methyl]phenol",CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O,9890390.0|9890390.0|9890390.0|,0.91,"InChI=1S/C27H39ClN2O2/c1-26(2,3)22-15-19(16-23(25(22)32)27(4,5)6)17-29-11-13-30(14-12-29)18-24(31)20-7-9-21(28)10-8-20/h7-10,15-16,24,31-32H,11-14,17-18H2,1-6H3",R18|R26|R27|,training,,2,778
B3DB_regression_850,(e)-tamoxifen,"2-[4-[(e)-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine",CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,3032583.0|3032583.0|,0.92,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25+",R43|R47|,training,,2,778
B3DB_regression_851,"2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-n,n-dimethylethanamine","2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-n,n-dimethylethanamine",CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,5376.0|5376.0|5376.0|5376.0|5376.0|5376.0|5376.0|,0.92,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",R25|R27|R46|R2|R2|R27|R36|,training,,2,778
B3DB_regression_852,pfizer compound 8,n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccc(C(C)C)cc1CNC1CCCNC1c1ccccc1,9902443.0|9902443.0|9902443.0|9902443.0|9902443.0|9902443.0|9902443.0|9902443.0|9902443.0|,0.92,"InChI=1S/C22H30N2O/c1-16(2)18-11-12-21(25-3)19(14-18)15-24-20-10-7-13-23-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22-24H,7,10,13,15H2,1-3H3",R25|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_853,amphetamine,1-phenylpropan-2-amine,CC(N)Cc1ccccc1,3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|3007.0|,0.93,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",R12|R21|R25|R27|R35|R39|R43|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_854,methamphetamine,(2s)-n-methyl-1-phenylpropan-2-amine,CN[C@@H](C)Cc1ccccc1,10836.0|10836.0|10836.0|,0.96,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1",R21|R20|R39|,training,,2,778
B3DB_regression_855,1-decene,dec-1-ene,C=CCCCCCCCC,13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|13381.0|,0.96,"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3",R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R46|R47|,training,,2,778
B3DB_regression_856,145742-01-4,n-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,CC(C)(C)c1ccc(OC(F)(F)F)c(CNC2CCCNC2c2ccccc2)c1,9909299.0|9909299.0|9909299.0|9909299.0|9909299.0|9909299.0|9909299.0|9909299.0|,0.96,"InChI=1S/C23H29F3N2O/c1-22(2,3)18-11-12-20(29-23(24,25)26)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3",R2|R2|R8|R27|R40|R25|R47|R4|,training,,2,778
B3DB_regression_857,methylcyclohexane,methylcyclohexane,CC1CCCCC1,7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|7962.0|,0.96,"InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R46|R47|,training,,2,778
B3DB_regression_858,2095-17-2,3-(2-chlorophenothiazin-10-yl)propan-1-amine,NCCCN1c2ccccc2Sc2ccc(Cl)cc21,74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|74981.0|,0.97,"InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2",R12|R21|R25|R27|R35|R36|R39|R43|R46|R47|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_859,pfizer compound 6,n-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine,COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1,18533772.0|18533772.0|18533772.0|18533772.0|18533772.0|18533772.0|18533772.0|18533772.0|,0.98,"InChI=1S/C23H32N2O/c1-23(2,3)19-12-13-21(26-4)18(15-19)16-25-20-11-8-14-24-22(20)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20,22,24-25H,8,11,14,16H2,1-4H3",R25|R46|R47|R4|R2|R2|R27|R40|,training,,2,778
B3DB_regression_860,"4-iodo-alpha,alpha'- dipiperidino-m-xylene",1-[[2-iodo-5-(piperidin-1-ylmethyl)phenyl]methyl]piperidine,Ic1ccc(CN2CCCCC2)cc1CN1CCCCC1,12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|12780299.0|,0.98,"InChI=1S/C18H27IN2/c19-18-8-7-16(14-20-9-3-1-4-10-20)13-17(18)15-21-11-5-2-6-12-21/h7-8,13H,1-6,9-12,14-15H2",R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_861,trimipramine,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n,2-trimethylpropan-1-amine",CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,5584.0|5584.0|5584.0|5584.0|5584.0|5584.0|,0.99,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_862,24219-97-4,"5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene",CN1CCN2c3ccccc3Cc3ccccc3C2C1,4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|4184.0|,0.99,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",R3|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R42|R43|R44|R46|R47|R49|R50|R4|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_863,2-methylpentane (isohexane),2-methylpentane,CCCC(C)C,7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|7892.0|,1.0,"InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",R3|R38|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R41|R44|R46|R47|R48|R49|R40|R2|R2|R27|R21|R27|R8|R5|,training,,2,778
B3DB_regression_864,tertbutylchlorambucil,tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate,CC(C)(C)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|83909.0|,1.0,"InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3",R2|R2|R3|R8|R12|R17|R21|R25|R27|R27|R35|R36|R38|R40|R41|R43|R46|R47|R48|R49|,training,,2,778
B3DB_regression_865,"2,2-dimethylbutane","2,2-dimethylbutane",CCC(C)(C)C,6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|6403.0|,1.0,"InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",R5|R8|R21|R27|R2|R2|R27|R41|R3|R38|R40|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R36|R39|R44|R46|R47|R48|R49|,training,,2,778
B3DB_regression_866,3-methylpentane,3-methylpentane,CCC(C)CC,7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|7282.0|,1.0,"InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",R5|R2|R2|R8|R11|R12|R17|R18|R20|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R44|R46|R47|R48|R49|R40|R41|R3|R38|,training,,2,778
B3DB_regression_867,doxepin,"(3e)-3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CC/C=C1\c2ccccc2COc2ccccc21,667477.0|667477.0|667477.0|,1.0,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+",R2|R2|R27|,training,,2,778
B3DB_regression_868,doxepin,"3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine",CN(C)CCC=C1c2ccccc2COc2ccccc21,3158.0|3158.0|,1.0,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3",R25|R46|,training,,2,778
B3DB_regression_869,acmc-20dhn6,"(3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-phenylcarbamate",CN1CCC2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12,612745.0|612745.0|612745.0|612745.0|612745.0|612745.0|612745.0|612745.0|612745.0|612745.0|612745.0|612745.0|,1.0,"InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)",R2|R2|R12|R25|R27|R27|R35|R36|R43|R47|R49|R40|,training,,2,778
B3DB_regression_870,compound 26,"4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile",N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1,9908431.0|9908431.0|9908431.0|,1.0,"InChI=1S/C20H20F2N2O2S/c21-17-4-3-16(20(22)13-17)7-10-24-11-8-19(9-12-24)27(25,26)18-5-1-15(14-23)2-6-18/h1-6,13,19H,7-12H2",R18|R26|R27|,training,,2,778
B3DB_regression_871,1-hexyl-4-(4- iodophenyl)piperazine,1-hexyl-4-(4-iodophenyl)piperazine,CCCCCCN1CCN(c2ccc(I)cc2)CC1,13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|13720676.0|,1.01,"InChI=1S/C16H25IN2/c1-2-3-4-5-10-18-11-13-19(14-12-18)16-8-6-15(17)7-9-16/h6-9H,2-5,10-14H2,1H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R43|R46|R47|R40|,training,,2,778
B3DB_regression_872,tripropylphosphine,"1,2,4-trimethylcyclohexane",CC1CCC(C)C(C)C1,91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|91517.0|,1.02,"InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3",R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R46|R47|,training,,2,778
B3DB_regression_873,org-5222,"9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene",CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|9903970.0|,1.03,"InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3",R2|R2|R3|R8|R21|R25|R27|R27|R36|R38|R41|R43|R46|R47|R49|R4|R40|,training,,2,778
B3DB_regression_874,"b-102, asenapine, org5222",,CN1CCC2(O)c3ccccc3Oc3ccc(Cl)cc3C2C1,nan|nan|nan|,1.03,"InChI=1S/C18H18ClNO2/c1-20-9-8-18(21)14-4-2-3-5-17(14)22-16-7-6-12(19)10-13(16)15(18)11-20/h2-7,10,15,21H,8-9,11H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_875,nortriptyline,"n-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine",CNCCC=C1c2ccccc2CCc2ccccc21,4543.0|4543.0|4543.0|,1.04,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_876,bms-204352,(3s)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1h-indol-2-one,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,214350.0|214350.0|214350.0|,1.04,"InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1",R18|R26|R27|,training,,2,778
B3DB_regression_877,2-methylnonane,2-methylnonane,CCCCCCCC(C)C,13379.0|13379.0|13379.0|13379.0|13379.0|13379.0|13379.0|13379.0|13379.0|13379.0|,1.05,"InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3",R2|R2|R8|R21|R25|R27|R27|R40|R46|R47|,training,,2,778
B3DB_regression_878,cyclobenzaprine,"n,n-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine",CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,2895.0|2895.0|2895.0|,1.06,"InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3",R18|R26|R27|,training,,2,778
B3DB_regression_879,"1,2-dimethylcyclohexane","1,2-dimethylcyclohexane",CC1CCCCC1C,11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|11416.0|,1.07,"InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3",R3|R21|R25|R27|R38|R41|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_880,inaperisone,1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one,CCc1ccc(C(=O)C(C)CN2CCCC2)cc1,65860.0|65860.0|65860.0|65860.0|65860.0|,1.08,"InChI=1S/C16H23NO/c1-3-14-6-8-15(9-7-14)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3",R2|R2|R8|R27|R47|,training,,2,778
B3DB_regression_881,101-40-6,1-cyclohexyl-n-methylpropan-2-amine,CNC(C)CC1CCCCC1,7558.0|7558.0|7558.0|7558.0|7558.0|7558.0|7558.0|,1.08,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",R8|R21|R27|R43|R47|R4|R40|,training,,2,778
B3DB_regression_882,(r)-propylhexedrine,(2r)-1-cyclohexyl-n-methylpropan-2-amine,CN[C@H](C)CC1CCCCC1,111165.0|111165.0|111165.0|111165.0|111165.0|,1.08,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t9-/m1/s1",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_883,astemizole,1-[(4-fluorophenyl)methyl]-n-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,2247.0|2247.0|2247.0|2247.0|2247.0|,1.1,"InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_884,77086-21-6,"1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene",CC12NC(Cc3ccccc31)c1ccccc12,1207.0|1207.0|1207.0|1207.0|1207.0|1207.0|1207.0|,1.11,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3",R2|R2|R25|R27|R46|R4|R40|,training,,2,778
B3DB_regression_885,i-4 (44cyanophenoxymethylpiperidineniodoallyl),4-[[1-[(e)-3-iodoprop-2-enyl]piperidin-4-yl]methoxy]benzonitrile,N#Cc1ccc(OCC2CCN(C/C=C/I)CC2)cc1,9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|9864749.0|,1.13,"InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+",R2|R2|R8|R21|R27|R43|R46|R47|R40|R25|R41|R38|,training,,2,778
B3DB_regression_886,i-4 (44cyanophenoxymethylpiperidineniodoallyl),4-[[1-(3-iodoprop-2-enyl)piperidin-4-yl]methoxy]benzonitrile,N#Cc1ccc(OCC2CCN(CC=CI)CC2)cc1,78391575.0|78391575.0|,1.13,"InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2",R27|R3|,training,,2,778
B3DB_regression_887,zanapezil,"3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1h-1-benzazepin-8-yl)propan-1-one",O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,198752.0|198752.0|198752.0|198752.0|198752.0|198752.0|198752.0|198752.0|198752.0|198752.0|198752.0|198752.0|,1.14,"InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2",R2|R2|R8|R21|R25|R27|R27|R43|R46|R47|R4|R40|,training,,2,778
B3DB_regression_888,metoprolol,1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol,COCCc1ccc(OCC(O)CNC(C)C)cc1,4171.0|4171.0|4171.0|4171.0|4171.0|4171.0|4171.0|4171.0|4171.0|4171.0|4171.0|,1.15,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",R2|R2|R4|R8|R21|R25|R27|R27|R43|R47|R40|,training,,2,778
B3DB_regression_889,9-c17,"n,n'-bis(3-ethylphenyl)ethanimidamide",CCc1cccc(N=C(C)Nc2cccc(CC)c2)c1,19427054.0|19427054.0|19427054.0|19427054.0|19427054.0|19427054.0|19427054.0|,1.2,"InChI=1S/C18H22N2/c1-4-15-8-6-10-17(12-15)19-14(3)20-18-11-7-9-16(5-2)13-18/h6-13H,4-5H2,1-3H3,(H,19,20)",R2|R2|R8|R27|R43|R47|R48|,training,,2,778
B3DB_regression_890,pfizer compound 23,"n-[(6-methoxy-2-phenyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine",COc1cc2sc(-c3ccccc3)nc2cc1CNC1CCCNC1c1ccccc1,22620066.0|22620066.0|22620066.0|22620066.0|22620066.0|22620066.0|22620066.0|22620066.0|22620066.0|,1.26,"InChI=1S/C26H27N3OS/c1-30-23-16-24-22(29-26(31-24)19-11-6-3-7-12-19)15-20(23)17-28-21-13-8-14-27-25(21)18-9-4-2-5-10-18/h2-7,9-12,15-16,21,25,27-28H,8,13-14,17H2,1H3",R2|R2|R8|R25|R27|R46|R47|R4|R40|,training,,2,778
B3DB_regression_891,haloperidol,4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|3559.0|,1.3,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",R18|R26|R27|R5|R2|R2|R8|R21|R27|R27|R12|R25|R35|R36|R39|R42|R43|R44|R47|R50|R4|R40|,training,,2,778
B3DB_regression_892,promethazine,"n,n-dimethyl-1-phenothiazin-10-ylpropan-2-amine",CC(CN1c2ccccc2Sc2ccccc21)N(C)C,4927.0|4927.0|,1.3,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",R42|R47|,training,,2,778
B3DB_regression_893,maprotiline,"n-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine",CNCCCC12CCC(c3ccccc31)c1ccccc12,4011.0|4011.0|4011.0|4011.0|4011.0|,1.3,"InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_894,nor-1-chlorpromazine,3-(1-chlorophenothiazin-10-yl)-n-methylpropan-1-amine,CNCCCN1c2ccccc2Sc2cccc(Cl)c21,154294793.0|154294793.0|154294793.0|,1.37,"InChI=1S/C16H17ClN2S/c1-18-10-5-11-19-13-7-2-3-8-14(13)20-15-9-4-6-12(17)16(15)19/h2-4,6-9,18H,5,10-11H2,1H3",R18|R26|R27|,training,,2,778
B3DB_regression_895,1-isobutyl-4-(4-iodophenyl)piperazine,1-(4-iodophenyl)-4-(2-methylpropyl)piperazine,CC(C)CN1CCN(c2ccc(I)cc2)CC1,13720674.0|13720674.0|13720674.0|13720674.0|13720674.0|,1.38,"InChI=1S/C14H21IN2/c1-12(2)11-16-7-9-17(10-8-16)14-5-3-13(15)4-6-14/h3-6,12H,7-11H2,1-2H3",R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_896,1-isobutyl-4-(4-iodophenyl)piperazine,1-butan-2-yl-4-(4-iodophenyl)piperazine,CCC(C)N1CCN(c2ccc(I)cc2)CC1,142271743.0|142271743.0|142271743.0|142271743.0|142271743.0|142271743.0|142271743.0|142271743.0|142271743.0|,1.38,"InChI=1S/C14H21IN2/c1-3-12(2)16-8-10-17(11-9-16)14-6-4-13(15)5-7-14/h4-7,12H,3,8-11H2,1-2H3",R2|R2|R3|R27|R38|R41|R43|R47|R40|,training,,2,778
B3DB_regression_897,bromperidol,4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|2448.0|,1.38,"InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",R2|R2|R8|R18|R20|R21|R25|R26|R27|R27|R27|R36|R39|R43|R44|R47|R4|,training,,2,778
B3DB_regression_898,bromperidol,,O=C(CCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,nan|nan|nan|,1.38,"InChI=1S/C20H21BrFNO2/c21-17-5-3-16(4-6-17)20(25)10-13-23(14-11-20)12-9-19(24)15-1-7-18(22)8-2-15/h1-8,25H,9-14H2",R12|R35|R40|,training,,2,778
B3DB_regression_899,117-89-5,"10-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(trifluoromethyl)phenothiazine",CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|5566.0|,1.4,"InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3",R4|R5|R50|R40|R2|R2|R8|R27|R21|R27|R11|R12|R17|R18|R25|R26|R27|R35|R36|R43|R47|R49|R49|,training,,2,778
B3DB_regression_901,chembl4248308,10-[3-(4-methylpiperidin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine,CC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,21440942.0|21440942.0|21440942.0|21440942.0|21440942.0|,1.44,"InChI=1S/C22H25F3N2S/c1-16-9-13-26(14-10-16)11-4-12-27-18-5-2-3-6-20(18)28-21-8-7-17(15-19(21)27)22(23,24)25/h2-3,5-8,15-16H,4,9-14H2,1H3",R48|R2|R2|R8|R27|,training,,2,778
B3DB_regression_902,trifluopromazine,"n,n-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine",CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,5568.0|5568.0|5568.0|5568.0|5568.0|5568.0|5568.0|5568.0|5568.0|5568.0|,1.44,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",R21|R25|R27|R43|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_903,trifluroperazine,,CN1CCN(CCCN2c3ccccc3Sc3cccc(C(F)(F)F)c32)CC1,nan|nan|nan|nan|nan|nan|nan|,1.44,"InChI=1S/C21H24F3N3S/c1-25-12-14-26(15-13-25)10-5-11-27-17-7-2-3-8-18(17)28-19-9-4-6-16(20(19)27)21(22,23)24/h2-4,6-9H,5,10-15H2,1H3",R3|R38|R41|R2|R2|R8|R27|,training,,2,778
B3DB_regression_904,fluphenazine,2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|3372.0|,1.5,"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",R5|R2|R2|R8|R11|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R39|R42|R43|R44|R47|R50|R40|R4|,training,,2,778
B3DB_regression_906,chebi: 568657,1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|9796408.0|,1.64,"InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2",R2|R2|R8|R18|R21|R25|R26|R27|R27|R27|R36|R43|R47|R49|R4|R40|,training,,2,778
B3DB_regression_909,phenyl-n-tert-butylnitrone,n-tert-butyl-1-phenylmethanimine oxide,CC(C)(C)/[N+]([O-])=C/c1ccccc1,638877.0|638877.0|,0.0,"InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9-",R20|R43|,training,,2,778
B3DB_regression_910,d-mannitol,"(2r,3r,4r,5r)-hexane-1,2,3,4,5,6-hexol",OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,6251.0|6251.0|6251.0|,-1.6,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",R31|R8|R21|,training,,2,778
B3DB_regression_911,chebi: 145922,"1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine",CN=C(NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1,14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|14022519.0|,-1.54,"InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)",R2|R2|R2|R2|R3|R3|R8|R12|R18|R21|R25|R25|R26|R27|R27|R35|R36|R38|R38|R40|R41|R41|R43|R46|R46|R47|R48|R49|R4|R41|,training,,2,778
B3DB_regression_913,cimetidine (y-g1),1-cyano-2-methyl-3-[2-[(5-methyl-1h-imidazol-4-yl)methylsulfanyl]ethyl]guanidine,CN=C(NC#N)NCCSCc1nc[nH]c1C,2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|2756.0|,-1.4,"InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)",R18|R26|R27|R12|R31|R35|R39|R40|R47|R48|R49|R49|R49|R50|R2|R2|R4|R25|R46|R5|R21|R27|R2|R2|R8|,training,,2,778
B3DB_regression_915,salbutamol ,4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|2083.0|,-1.3,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",R3|R18|R25|R26|R27|R38|R41|R46|R47|R2|R2|R27|R40|R8|R21|R27|R43|R12|R31|R35|R39|R5|,training,,2,778
B3DB_regression_916,yg19,"2-(4-phenyl-1,3-thiazol-2-yl)ethanamine",NCCc1nc(-c2ccccc2)cs1,1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|1497794.0|,-1.3,"InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2",R35|R36|R43|R48|R49|R4|R8|R21|R27|R2|R2|R12|R25|R46|R48|,training,,2,778
B3DB_regression_917,α-hydroxyalprazolam (alpha-hydroxyalprazolam),"(8-chloro-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol",OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|162244.0|,-1.3,"InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2",R5|R8|R21|R27|R2|R2|R12|R25|R35|R40|R46|R47|R43|,training,,2,778
B3DB_regression_921,74188-86-6,n-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-nitro-1h-pyrrol-2-amine,CN(C)Cc1ccc(CSCCNc2[nH]ccc2[N+](=O)[O-])o1,13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|13646638.0|,-1.12,"InChI=1S/C14H20N4O3S/c1-17(2)9-11-3-4-12(21-11)10-22-8-7-16-14-13(18(19)20)5-6-15-14/h3-6,15-16H,7-10H2,1-2H3",R2|R2|R3|R8|R12|R18|R25|R26|R27|R38|R41|R46|R47|R48|R49|R49|R4|R40|R43|,training,,2,778
B3DB_regression_922,salicylic acid (2-hydroxybenzoic acid),2-hydroxybenzoic acid,O=C(O)c1ccccc1O,338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|338.0|,-1.1,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",R3|R41|R38|R40|R50|R8|R21|R27|R2|R2|R27|R3|R5|R11|R12|R17|R18|R25|R26|R27|R35|R36|R39|R43|R46|R47|R48|R49|R49|R4|R31|,training,,2,778
B3DB_regression_926,fexofenadine (allegra),2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|3348.0|,-1.0,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",R18|R26|R27|R2|R2|R8|R40|R4|R21|R25|R27|R46|R50|R47|,training,,2,778
B3DB_regression_928,atenolol ,2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|2249.0|,-0.9,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",R36|R43|R47|R5|R8|R21|R27|R4|R40|R50|R2|R2|R27|R12|R31|R35|R39|R46|R25|R41|R3|R38|R44|,training,,2,778
B3DB_regression_930,domperidone,6-chloro-3-[1-[3-(2-oxo-3h-benzimidazol-1-yl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|3151.0|,-0.8,"InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)",R27|R47|R3|R18|R26|R38|R41|R40|R8|R21|R27|R2|R2|R5|R25|R36|R39|R46|R49|,training,,2,778
B3DB_regression_934,verapamil,"2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile",COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|2520.0|,-0.7,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",R3|R5|R11|R12|R17|R25|R35|R36|R43|R46|R47|R49|R49|R2|R2|R27|R21|R27|R8|R50|R40|R41|R38|R18|R26|R27|R3|,training,,2,778
B3DB_regression_935,paliperidone,"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one",Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|115237.0|,-0.7,"InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3",R2|R2|R8|R3|R12|R21|R25|R27|R36|R38|R39|R41|R43|R46|R47|R49|R20|,training,,2,778
B3DB_regression_936,50-78-2,2-acetyloxybenzoate,CC(=O)Oc1ccccc1C(=O)O,2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|2244.0|,-0.5,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",R4|R8|R21|R27|R2|R2|R27|R5|R11|R12|R17|R18|R25|R26|R27|R35|R36|R39|R43|R46|R47|R48|R49|R49|,training,,2,778
B3DB_regression_938,naratriptan,n-methyl-2-[3-(1-methylpiperidin-4-yl)-1h-indol-5-yl]ethanesulfonamide,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,4440.0|4440.0|4440.0|4440.0|,-0.46,"InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3",R18|R26|R27|R47|,training,,2,778
B3DB_regression_939,skf 89124,"4-[2-(dipropylamino)ethyl]-7-hydroxy-1,3-dihydroindol-2-one",CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2,133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|133741.0|,-0.43,"InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)",R2|R2|R8|R27|R3|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R49|R4|R40|R12|R20|R48|,training,,2,778
B3DB_regression_940,sumatriptan,1-[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]-n-methylmethanesulfonamide,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,5358.0|5358.0|5358.0|5358.0|5358.0|5358.0|5358.0|5358.0|5358.0|,-0.4,"InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3",R18|R26|R27|R47|R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_941,carteolol,"5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1h-quinolin-2-one",CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|2583.0|,-0.4,"InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)",R18|R26|R27|R40|R3|R25|R38|R41|R46|R47|R8|R21|R27|R43|,training,,2,778
B3DB_regression_942,mesoridazine,10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|4078.0|,-0.4,"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",R5|R11|R12|R20|R25|R35|R36|R39|R43|R47|R2|R2|R27|R8|R21|R27|R40|R4|,training,,2,778
B3DB_regression_943,"alpha-(4-pyridyl-1-oxide)-n-tert-
butylnitrone",n-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide,CC(C)(C)/[N+]([O-])=C\c1cc[n+]([O-])cc1,135465079.0|135465079.0|135465079.0|135465079.0|135465079.0|135465079.0|135465079.0|135465079.0|135465079.0|135465079.0|135465079.0|,-0.38,"InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8+",R2|R2|R25|R27|R38|R40|R41|R43|R46|R47|R11|,training,,2,778
B3DB_regression_944,acetaminophen (p-acetamidophenol),n-(4-hydroxyphenyl)acetamide,CC(=O)Nc1ccc(O)cc1,1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|1983.0|,-0.3,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",R4|R40|R50|R18|R26|R27|R8|R21|R27|R2|R2|R3|R27|R38|R41|R47|R12|R17|R25|R35|R36|R39|R43|R46|R48|R49|R49|R5|R42|R44|,training,,2,778
B3DB_regression_945,betahistine (y-g 14),n-methyl-2-pyridin-2-ylethanamine,CNCCc1ccccn1,2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|2366.0|,-0.3,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",R12|R20|R25|R46|R48|R2|R2|R27|R50|R40|R8|R21|R27|R3|R35|R36|R38|R41|R43|R47|R48|R49|R4|R42|,training,,2,778
B3DB_regression_947,dichloromethane,dichloromethane,ClCCl,6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|6344.0|,-0.3,InChI=1S/CH2Cl2/c2-1-3/h1H2,R25|R41|R3|R38|R46|R47|R40|R2|R2|R27|R8|R21|R27|R12|R18|R26|R27|R35|R39|R43|R5|,training,,2,778
B3DB_regression_948,morphine,"(4r,4ar,7s,7ar,12bs)-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,5288826.0|5288826.0|5288826.0|5288826.0|5288826.0|5288826.0|5288826.0|5288826.0|,-0.3,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",R18|R26|R27|R21|R8|R5|R39|R20|,training,,2,778
B3DB_regression_949,ethosuximide,"3-ethyl-3-methylpyrrolidine-2,5-dione",CCC1(C)CC(=O)NC1=O,3291.0|3291.0|3291.0|3291.0|3291.0|3291.0|3291.0|3291.0|,-0.3,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)",R2|R2|R25|R27|R46|R18|R26|R27|,training,,2,778
B3DB_regression_950,59468-85-8,"8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol",Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O,124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|124449.0|,-0.3,"InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3",R5|R11|R12|R18|R26|R27|R36|R39|R43|R8|R21|R27|R40|R3|R4|R38|R41|R47|R44|,training,Actylsalicylic Acid?,2,778
B3DB_regression_951,loratadine,"ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate",CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,3957.0|3957.0|3957.0|3957.0|,-0.3,"InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3",R27|R18|R26|R47|,training,,2,778
B3DB_regression_953,valproate,2-propylpentanoic acid,CCCC(CCC)C(=O)O,3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|3121.0|,-0.2,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",R41|R3|R38|R47|R4|R8|R21|R27|R2|R2|R27|R11|R12|R17|R18|R25|R26|R27|R35|R36|R39|R43|R46|R48|R49|R49|R5|,training,,2,778
B3DB_regression_954,morphine,"3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol",CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|4253.0|,-0.2,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3",R3|R38|R25|R41|R2|R2|R27|R40|R27|R47|R12|R35|R36|R43|R4|,training,,2,778
B3DB_regression_956,5-methyl-5-ethyl barbituric acid (nsc 30403),"5-ethyl-5-methyl-1,3-diazinane-2,4,6-trione",CCC1(C)C(=O)NC(=O)NC1=O,95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|95705.0|,-0.2,"InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12)",R25|R41|R3|R38|R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|,training,,2,778
B3DB_regression_958,trazodone,"2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one",O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,5533.0|5533.0|5533.0|5533.0|5533.0|,-0.2,"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2",R18|R26|R27|R25|R42|,training,,2,778
B3DB_regression_959,ethanol,ethanol,CCO,702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|702.0|,-0.2,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",R5|R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44|,training,,2,778
B3DB_regression_961,2-methylpropan-1-ol,2-methylpropan-1-ol,CC(C)CO,6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|6560.0|,-0.17,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R36|R39|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44|,training,,2,778
B3DB_regression_962,propan-1-ol,propan-1-ol,CCCO,1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|1031.0|,-0.16,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",R11|R12|R12|R17|R18|R22|R25|R26|R27|R32|R33|R36|R48|R49|R2|R2|R8|R27|R21|R27|R43|R40|R41|R3|R38|R47|R44|,training,,2,778
B3DB_regression_963,dexamethasone,"(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,5743.0|5743.0|5743.0|,-0.15,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",R47|R20|R25|,training,,2,778
B3DB_regression_964,meprobamate,[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate,CCCC(C)(COC(N)=O)COC(N)=O,4064.0|4064.0|4064.0|4064.0|4064.0|4064.0|4064.0|4064.0|4064.0|,-0.15,"InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)",R18|R26|R27|R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_965,propan-2-one (acetone),propan-2-one,CC(C)=O,180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|180.0|,-0.15,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,R3|R38|R41|R47|R40|R2|R2|R8|R27|R11|R12|R17|R21|R22|R25|R27|R32|R33|R35|R36|R39|R43|R46|R48|R49|R44|,training,,2,778
B3DB_regression_966,"minokine, mw01-2-069srm",3-phenyl-4-pyridin-4-yl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine,c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1,24743826.0|24743826.0|24743826.0|,-0.15,"InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2",R27|R18|R26|,training,,2,778
B3DB_regression_967,urea,urea,NC(N)=O,1176.0|1176.0|1176.0|1176.0|1176.0|1176.0|1176.0|1176.0|1176.0|1176.0|1176.0|,-0.14,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",R47|R40|R2|R2|R8|R21|R25|R27|R27|R43|R46|,training,,2,778
B3DB_regression_969,phenobarbital,"5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione",CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,4763.0|4763.0|4763.0|4763.0|4763.0|4763.0|,-0.12,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",R20|R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_971,phenytoin,"5,5-diphenylimidazolidine-2,4-dione",O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|1775.0|,-0.1,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",R18|R26|R27|R3|R25|R38|R41|R46|R40|R50|R27|R2|R2|R8|R21|R27|R3|R11|R12|R35|R36|R39|R43|R47|R5|R44|,training,,2,778
B3DB_regression_972,thiopental (thiopentone),"5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione",CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|3000715.0|,-0.1,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",R4|R40|R8|R21|R27|R2|R2|R27|R3|R47|R38|R41|R3|R12|R18|R25|R26|R27|R35|R36|R39|R43|R46|R5|,training,,2,778
B3DB_regression_973,antipyrine ok,"1,5-dimethyl-2-phenylpyrazol-3-one",Cc1cc(=O)n(-c2ccccc2)n1C,2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|2206.0|,-0.1,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",R3|R38|R41|R40|R8|R21|R27|R2|R2|R27|R3|R3|R5|R11|R17|R18|R26|R27|R46|R47|R48|R12|R25|R35|R36|R39|R43|R49|R49|R44|R42|,training,,2,778
B3DB_regression_974,2-propanol (isopropanol),propan-2-ol,CC(C)O,3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|3776.0|,-0.1,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",R5|R39|R2|R2|R8|R27|R11|R12|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R36|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44|,training,,2,778
B3DB_regression_975,2-butanone,butan-2-one,CCC(C)=O,6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|6569.0|,-0.1,"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",R3|R38|R41|R47|R40|R5|R11|R12|R17|R22|R25|R32|R33|R35|R36|R39|R43|R46|R48|R49|R2|R2|R27|R8|R21|R27|R44|R44|,training,,2,778
B3DB_regression_976,pindolol,1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol,CC(C)NCC(O)COc1cccc2[nH]ccc12,4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|4828.0|,-0.1,"InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3",R3|R18|R26|R27|R47|R2|R2|R8|R21|R27|R27|R43|R46|R40|R25|R38|R41|R3|R42|,training,,2,778
B3DB_regression_977,carbamazepine,benzo[b][1]benzazepine-11-carboxamide,NC(=O)N1c2ccccc2C=Cc2ccccc21,2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|2554.0|,-0.1,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",R11|R12|R25|R46|R48|R18|R26|R27|R20|R27|R2|R2|R40|R50|R21|R27|R8|R3|R5|R11|R36|R38|R39|R41|R43|R47|R49|R49|R44|,training,,2,778
B3DB_regression_982,sb-656104-a,,O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,nan|nan|nan|nan|nan|nan|nan|,-0.04,"InChI=1S/C25H30ClN3O3S/c26-20-3-1-5-23(17-20)32-22-10-15-28(16-11-22)14-9-21-4-2-13-29(21)33(30,31)24-7-6-19-8-12-27-25(19)18-24/h1,3,5-8,12,17-18,21-22,27H,2,4,9-11,13-16H2",R47|R36|R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_984,risperidone,"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one",Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|5073.0|,0.0,"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3",R25|R46|R2|R2|R27|R3|R8|R12|R21|R27|R36|R38|R39|R41|R43|R47|R49|R50|R40|R5|R20|R42|R44|,training,,2,778
B3DB_regression_985,diethylether (ether),ethoxyethane,CCOCC,3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|3283.0|,0.0,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",R3|R38|R41|R47|R40|R2|R2|R5|R8|R11|R12|R17|R21|R25|R27|R27|R32|R33|R35|R36|R39|R43|R44|R44|R46|R48|R49|R22|,training,,2,778
B3DB_regression_986,dextromethorphan,"(1s,9s,10s)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene",COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,5360696.0|5360696.0|5360696.0|5360696.0|,0.02,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1",R18|R26|R27|R20|,training,,2,778
B3DB_regression_987,1-butyl-3-phenylthiourea,1-butyl-3-phenylthiourea,CCCCNC(=S)Nc1ccccc1,3034183.0|3034183.0|3034183.0|3034183.0|3034183.0|3034183.0|3034183.0|,0.03,"InChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)",R2|R2|R20|R25|R27|R46|R11|,training,,2,778
B3DB_regression_989,amobarbital,"5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione",CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|2164.0|,0.04,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",R40|R3|R11|R12|R20|R25|R35|R36|R38|R39|R41|R43|R44|R46|R47|R2|R2|R27|R8|R21|R27|,training,,2,778
B3DB_regression_991,56-29-1,"5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione",CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|3608.0|,0.1,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",R4|R40|R8|R21|R27|R3|R2|R2|R27|R46|R38|R25|R41|R3|R5|R11|R12|R20|R35|R36|R39|R43|R44|R47|,training,,2,778
B3DB_regression_992,cyclopropane (trimethylene),cyclopropane,C1CC1,6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|6351.0|,0.1,InChI=1S/C3H6/c1-2-3-1/h1-3H2,R5|R12|R35|R39|R8|R21|R27|R40|R2|R2|R27|R3|R25|R38|R41|R43|R46|R47|,training,,2,778
B3DB_regression_994,pentobarbital,"5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione",CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|4737.0|,0.1,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",R40|R8|R21|R27|R43|R2|R2|R27|R5|R39|R3|R11|R12|R17|R18|R25|R26|R27|R35|R36|R44|R47|R49|R49|R38|R41|R3|,training,,2,778
B3DB_regression_995,2pnc,"n-(2,6-dichlorophenyl)-4,5-dihydro-1h-imidazol-2-amine",Clc1cccc(Cl)c1NC1=NCCN1,2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|2803.0|,0.1,"InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",R5|R2|R2|R3|R11|R11|R12|R18|R25|R26|R27|R27|R35|R36|R38|R39|R41|R42|R43|R44|R46|R47|R47|R49|R49|R49|R2|R2|R8|R21|R27|R27|R50|R40|R4|,training,,2,778
B3DB_regression_997,ropinirole (skf101468),"4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one",CCCN(CCC)CCc1cccc2c1CC(=O)N2,5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|5095.0|,0.2,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",R12|R48|R40|R8|R21|R27|R2|R2|R27|R3|R18|R25|R26|R27|R35|R36|R38|R41|R42|R43|R46|R47|R49|R4|,training,,2,778
B3DB_regression_998,thioridazine,10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|5452.0|,0.2,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",R18|R26|R27|R3|R5|R3|R11|R12|R17|R25|R35|R36|R43|R46|R47|R49|R49|R2|R2|R27|R8|R21|R27|R41|R38|R50|R40|R4|R3|,training,,2,778
B3DB_regression_999,methoxyflurane,"2,2-dichloro-1,1-difluoro-1-methoxyethane",COC(F)(F)C(Cl)Cl,4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|4116.0|,0.2,"InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3",R3|R38|R25|R41|R46|R47|R40|R2|R2|R27|R8|R21|R27|R12|R35|R36|R39|R43|R44|R49|R5|,training,,2,778
B3DB_regression_1000,ethylbenzene,ethylbenzene,CCc1ccccc1,7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|7500.0|,0.2,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",R12|R5|R20|R35|R39|R44|R8|R21|R27|R40|R2|R2|R27|R3|R25|R38|R41|R46|R47|,training,,2,778
B3DB_regression_1001,m-xylene,"1,3-xylene",Cc1cccc(C)c1,7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|7929.0|,0.2,"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",R3|R25|R38|R41|R46|R47|R40|R2|R2|R27|R8|R21|R27|R44|R12|R35|R5|R39|,training,,2,778
B3DB_regression_1002,enflurane,"2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane",FC(F)OC(F)(F)C(F)Cl,3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|3226.0|,0.24,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H",R3|R38|R41|R47|R40|R2|R2|R8|R21|R27|R27|R11|R12|R17|R22|R25|R32|R33|R35|R36|R39|R43|R44|R49|,training,,2,778
B3DB_regression_1003,nicotine,3-(1-methylpyrrolidin-2-yl)pyridine,CN1CCCC1c1cccnc1,942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|942.0|,0.24,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",R25|R41|R3|R38|R46|R47|R2|R2|R27|R40|R8|R21|R27|R43|R4|,training,,2,778
B3DB_regression_1004,1-bromopropane (n- propylbromide),1-bromopropane,CCCBr,7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|7840.0|,0.27,"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3",R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,,2,778
B3DB_regression_1005,toliprolol,1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol,Cc1cccc(OCC(O)CNC(C)C)c1,18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|18047.0|,0.28,"InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3",R3|R18|R26|R27|R25|R38|R41|R46|R40|R27|R2|R2|R8|R21|R27|R43|R3|R47|,training,,2,778
B3DB_regression_1007,halothane,"2-bromo-2-chloro-1,1,1-trifluoroethane",FC(F)(F)C(Cl)Br,3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|3562.0|,0.3,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H",R47|R41|R3|R38|R40|R8|R21|R27|R2|R2|R27|R11|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R46|R49|R5|,training,,2,778
B3DB_regression_1008,trichloromethane (chloroform),chloroform,ClC(Cl)Cl,6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|6212.0|,0.3,InChI=1S/CHCl3/c2-1(3)4/h1H,R47|R41|R3|R38|R40|R8|R21|R27|R2|R2|R27|R12|R18|R25|R26|R27|R35|R36|R39|R39|R43|R44|R46|R49|R5|,training,,2,778
B3DB_regression_1009,22316-47-8,"7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione",CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|2789.0|,0.3,"InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3",R40|R3|R4|R12|R18|R25|R26|R27|R35|R36|R38|R39|R41|R43|R44|R46|R47|R50|R2|R2|R27|R21|R27|R8|R5|,training,,2,778
B3DB_regression_1010,methylchloroform,"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|6278.0|,0.4,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",R36|R8|R21|R27|R41|R3|R38|R47|R2|R2|R27|R40|R11|R5|R11|R12|R17|R18|R22|R25|R26|R27|R32|R39|R43|R44|R46|R48|R49|,training,,2,778
B3DB_regression_1011,desmethylclobazam;          norclobazam; nordiazepam,"7-chloro-5-phenyl-1h-1,5-benzodiazepine-2,4-dione",O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1,89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|89657.0|,0.4,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)",R5|R12|R40|R8|R21|R27|R43|R2|R2|R27|R3|R4|R11|R12|R25|R35|R36|R38|R39|R41|R46|R47|R5|,training,,2,778
B3DB_regression_1012,hydroxyzine,2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|3658.0|,0.4,"InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2",R4|R50|R40|R21|R27|R8|R2|R2|R27|R3|R11|R12|R17|R25|R35|R36|R38|R41|R43|R46|R49|R49|R5|R18|R26|R27|R47|R20|R42|,training,,2,778
B3DB_regression_1013,benzene,benzene,c1ccccc1,241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|241.0|,0.4,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,R3|R38|R41|R47|R40|R8|R21|R27|R2|R2|R27|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R43|R44|R46|R48|R49|,training,,2,778
B3DB_regression_1014,toluene,toluene,Cc1ccccc1,1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|1140.0|,0.4,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",R47|R3|R38|R41|R40|R21|R27|R8|R2|R2|R27|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R46|R48|R49|R5|,training,,2,778
B3DB_regression_1015,p-xylene ,"1,4-xylene",Cc1ccc(C)cc1,7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|7809.0|,0.4,"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",R5|R39|R44|R12|R35|R21|R27|R8|R2|R2|R27|R40|R3|R25|R38|R41|R46|R47|,training,,2,778
B3DB_regression_1016,midazolam,"8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine",Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|4192.0|,0.4,"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",R4|R3|R11|R12|R17|R18|R25|R26|R27|R35|R36|R43|R44|R46|R47|R48|R49|R49|R2|R2|R8|R21|R27|R40|R50|R3|R5|R41|R38|R3|,training,,2,778
B3DB_regression_1017,phencyclidine,1-(1-phenylcyclohexyl)piperidine,c1ccc(C2(N3CCCCC3)CCCCC2)cc1,6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|6468.0|,0.4,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",R3|R18|R25|R26|R27|R38|R41|R46|R47|R2|R2|R27|R40|R8|R21|R27|R43|R12|R35|R39|R5|,training,,2,778
B3DB_regression_1018,isoflurane,"2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane",FC(F)OC(Cl)C(F)(F)F,3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|3763.0|,0.42,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H",R3|R38|R41|R47|R40|R2|R2|R8|R21|R27|R27|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R49|,training,,2,778
B3DB_regression_1019,lorazepam,"7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|3958.0|,0.44,"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)",R3|R18|R26|R27|R47|R2|R2|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R50|R3|,training,,2,778
B3DB_regression_1021,diazepam,"7-chloro-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one",CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|3016.0|,0.5,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",R3|R38|R25|R41|R46|R18|R26|R27|R50|R40|R20|R2|R2|R27|R8|R21|R27|R5|R3|R11|R12|R35|R36|R39|R42|R43|R44|R47|R4|,training,,2,778
B3DB_regression_1022,buspirone,"8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione",O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|2477.0|,0.5,"InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2",R18|R26|R27|R40|R12|R25|R35|R39|R47|R50|R21|R27|R43|R2|R2|R8|R27|R5|,training,,2,778
B3DB_regression_1023,1088-11-5,"7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|2997.0|,0.5,"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",R3|R5|R11|R12|R18|R25|R26|R27|R31|R35|R36|R38|R39|R41|R43|R47|R2|R2|R8|R27|R21|R27|R40|R4|,training,,2,778
B3DB_regression_1024,pentazocine,"1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|4736.0|,0.54,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3",R3|R8|R21|R27|R2|R2|R27|R41|R46|R38|R25|R41|R40|R3|R47|R18|R26|R27|,training,,2,778
B3DB_regression_1025,"3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol","9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|2828.0|,0.6,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3",R3|R38|R41|R27|R2|R2|R27|R4|R12|R25|R35|R36|R46|R49|R47|,training,,2,778
B3DB_regression_1026,fentanyl,n-phenyl-n-[1-(2-phenylethyl)piperidin-4-yl]propanamide,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|3345.0|,0.6,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3",R18|R26|R27|R47|R3|R25|R41|R38|R40|R46|R27|R2|R2|R8|R21|R27|R43|R3|,training,,2,778
B3DB_regression_1027,codeine,"(4r,4ar,7s,7ar,12bs)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol",COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|5284371.0|,0.6,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",R8|R21|R42|R11|R17|R18|R26|R27|R39|R44|R49|R5|,training,,2,778
B3DB_regression_1028,upcmld-dp067,1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol,CC(C)NCC(O)COc1cccc2ccccc12,4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|4946.0|,0.64,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3",R3|R11|R12|R18|R25|R26|R27|R35|R36|R38|R39|R41|R42|R43|R44|R46|R47|R27|R2|R2|R8|R21|R27|R50|R40|R4|,training,,2,778
B3DB_regression_1029,budipine,"1-tert-butyl-4,4-diphenylpiperidine",CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,68778.0|68778.0|68778.0|68778.0|68778.0|68778.0|68778.0|68778.0|68778.0|,0.66,"InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3",R18|R26|R27|R2|R2|R20|R25|R27|R46|,training,,2,778
B3DB_regression_1031,"propofol, diprivan","2,6-di(propan-2-yl)phenol",CC(C)c1cccc(C(C)C)c1O,4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|4943.0|,0.7,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",R3|R11|R18|R26|R27|R42|R47|R8|R21|R27|R43|R2|R2|R27|R40|R38|R25|R41|R46|R3|,training,,2,778
B3DB_regression_1032,tramadol,"(1r,2r)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol",COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,33741.0|33741.0|33741.0|33741.0|33741.0|33741.0|33741.0|,0.7,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",R20|R42|R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_1033,28911-01-5,"8-chloro-6-(2-chlorophenyl)-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine",Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|5556.0|,0.7,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",R25|R46|R3|R4|R40|R2|R2|R27|R21|R27|R8|R11|R12|R36|R39|R43|R44|R47|,training,,2,778
B3DB_regression_1034,fluoxetine,n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|3386.0|,0.72,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3",R3|R25|R38|R41|R47|R21|R27|R43|R2|R2|R8|R27|R40|R18|R26|R27|R4|,training,,2,778
B3DB_regression_1035,loperamide(1+),"4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-n,n-dimethyl-2,2-diphenylbutanamide",CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|3955.0|,0.77,"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",R20|R40|R2|R2|R8|R27|R4|R21|R25|R27|R42|R46|R47|R50|,training,,2,778
B3DB_regression_1036,olanzapine,"2-methyl-4-(4-methylpiperazin-1-yl)-10h-thieno[2,3-b][1,5]benzodiazepine",Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|135398745.0|,0.8,"InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3",R18|R26|R27|R8|R2|R2|R2|R2|R27|R40|R3|R25|R27|R38|R41|R43|R46|R47|R42|,training,,2,778
B3DB_regression_1037,heptane,heptane,CCCCCCC,8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|8900.0|,0.8,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",R3|R38|R41|R40|R8|R21|R27|R2|R2|R27|R5|R11|R12|R17|R20|R22|R25|R32|R33|R35|R36|R39|R43|R44|R44|R46|R47|R48|R49|,training,,2,778
B3DB_regression_1038,pentane,pentane,CCCCC,8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|8003.0|,0.8,"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",R41|R3|R38|R40|R8|R21|R27|R2|R2|R27|R11|R12|R17|R18|R22|R25|R26|R27|R32|R33|R35|R36|R39|R43|R44|R46|R47|R48|R49|R5|,training,,2,778
B3DB_regression_1039,n-hexane,hexane,CCCCCC,8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|8058.0|,0.8,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",R3|R38|R41|R40|R8|R21|R27|R2|R2|R27|R5|R11|R12|R17|R22|R25|R32|R33|R35|R36|R39|R43|R44|R44|R46|R47|R48|R49|R18|R26|R27|,training,,2,778
B3DB_regression_1040,imipramine,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine",CN(C)CCCN1c2ccccc2CCc2ccccc21,3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|3696.0|,0.8,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",R3|R11|R20|R25|R31|R36|R38|R41|R43|R46|R47|R48|R49|R2|R2|R27|R21|R27|R8|R40|R49|R12|R18|R26|R27|R39|R42|R44|R48|R4|R48|R49|,training,,2,778
B3DB_regression_1041,2-methylheptane,2-methylheptane,CCCCCC(C)C,11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|11594.0|,0.86,"InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3",R21|R25|R27|R46|R47|R2|R2|R8|R27|R40|R3|R38|R41|,training,,2,778
B3DB_regression_1042,methylphenidate,methyl 2-phenyl-2-piperidin-2-ylacetate,COC(=O)C(c1ccccc1)C1CCCCN1,4158.0|4158.0|4158.0|4158.0|4158.0|4158.0|4158.0|,0.88,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3",R2|R2|R8|R27|R18|R26|R27|,training,,2,778
B3DB_regression_1043,donepezil,"2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one",COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|3152.0|,0.89,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3",R18|R26|R27|R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R4|,training,,2,778
B3DB_regression_1044,methadone,"6-(dimethylamino)-4,4-diphenylheptan-3-one",CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,4095.0|4095.0|4095.0|4095.0|4095.0|4095.0|,0.9,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",R47|R2|R2|R25|R27|R46|,training,,2,778
B3DB_regression_1045,50-48-6,"n,n-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine",CN(C)CCC=C1c2ccccc2CCc2ccccc21,2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|2160.0|,0.9,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",R12|R25|R44|R40|R3|R18|R26|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R4|R27|R2|R2|R8|R5|R21|R27|R39|R49|,training,,2,778
B3DB_regression_1046,cyclohexane,cyclohexane,C1CCCCC1,8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|8078.0|,0.9,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,R5|R12|R18|R26|R27|R35|R39|R43|R44|R8|R21|R27|R2|R2|R27|R40|R3|R25|R38|R41|R46|R47|,training,,2,778
B3DB_regression_1047,methamphetamine (pervertin),n-methyl-1-phenylpropan-2-amine,CNC(C)Cc1ccccc1,1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|1206.0|,0.9,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",R3|R18|R25|R26|R27|R38|R41|R46|R47|R27|R2|R2|R27|R43|R40|R8|R21|R27|R12|R35|,training,,2,778
B3DB_regression_1048,s123,"2-[4-[(z)-1,2-diphenylbut-1-enyl]phenoxy]-n,n-dimethylethanamine",CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,2733526.0|2733526.0|2733526.0|,0.92,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",R45|R21|R8|,training,,2,778
B3DB_regression_1049,2-methyl nonane,2-methyloctane,CCCCCCC(C)C,18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|18591.0|,0.98,"InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3",R21|R25|R27|R46|R47|R2|R2|R8|R27|R40|R3|R38|R41|,training,,2,778
B3DB_regression_1051,phenserine,"[(3ar,8bs)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-phenylcarbamate",CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,192706.0|192706.0|192706.0|192706.0|192706.0|192706.0|192706.0|192706.0|,1.0,"InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1",R20|R8|R11|R11|R17|R21|R44|R48|,training,,2,778
B3DB_regression_1052,50-53-3,3-(2-chlorophenothiazin-10-yl)propyl-dimethylazanium,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|2726.0|,1.06,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",R4|R40|R50|R8|R21|R27|R2|R2|R27|R3|R3|R11|R12|R17|R25|R31|R35|R36|R38|R41|R43|R44|R46|R47|R48|R49|R49|R3|R18|R26|R27|R42|,training,,2,778
B3DB_regression_1053,desmethyldesipramine,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-amine",NCCCN1c2ccccc2CCc2ccccc21,159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|159642.0|,1.1,"InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2",R4|R40|R8|R21|R27|R2|R2|R27|R3|R12|R18|R25|R26|R27|R35|R36|R38|R39|R41|R43|R46|R47|R5|,training,,2,778
B3DB_regression_1054,2qju,"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylazanium",CNCCCN1c2ccccc2CCc2ccccc21,2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|2995.0|,1.2,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",R4|R3|R38|R41|R43|R47|R49|R40|R8|R21|R27|R2|R2|R27|R12|R17|R18|R25|R26|R27|R35|R36|R42|R44|R46|R48|R49|R49|,training,,2,778
B3DB_regression_1055,promazine,"n,n-dimethyl-3-phenothiazin-10-ylpropan-1-amine",CN(C)CCCN1c2ccccc2Sc2ccccc21,4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|4926.0|,1.23,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",R3|R4|R50|R40|R38|R41|R8|R21|R27|R2|R2|R27|R3|R11|R12|R17|R18|R25|R26|R27|R31|R35|R36|R42|R43|R46|R47|R48|R49|R49|,training,,2,778
B3DB_regression_1056,diphenhydramine,"2-benzhydryloxy-n,n-dimethylethanamine",CN(C)CCOC(c1ccccc1)c1ccccc1,3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|3100.0|,1.3,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",R42|R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R41|R43|R46|R47|R40|,training,,2,778
B3DB_regression_1057,1225-64-5,3-(2-chlorophenothiazin-10-yl)-n-methylpropan-1-amine,CNCCCN1c2ccccc2Sc2ccc(Cl)cc21,62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|62875.0|,1.4,"InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3",R18|R26|R27|R4|R11|R12|R20|R25|R35|R36|R39|R43|R46|R47|R40|R2|R2|R27|R8|R21|R27|R5|,training,,2,778
B3DB_regression_5,,,CN1Cc2c(-c3noc(C(C)(O)O)n3)ncn2-c2cccc(Cl)c2C1=O,nan|,-1.82,"InChI=1S/C16H14ClN5O4/c1-16(24,25)15-19-13(20-26-15)12-10-6-21(2)14(23)11-8(17)4-3-5-9(11)22(10)7-18-12/h3-5,7,24-25H,6H2,1-2H3",R35|,training,,3,14
B3DB_regression_6,,,CN1Cc2c(-c3noc([C@](C)(O)CO)n3)ncn2-c2cccc(Cl)c2C1=O,nan|,-1.82,"InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3/t17-/m1/s1",R48|,training,,3,14
B3DB_regression_86,,,CC(C)c1nc(-c2ncn3c2CNC(=O)c2c(Cl)cccc2-3)no1,nan|,-0.3,"InChI=1S/C16H14ClN5O2/c1-8(2)16-20-14(21-24-16)13-11-6-18-15(23)12-9(17)4-3-5-10(12)22(11)7-19-13/h3-5,7-8H,6H2,1-2H3,(H,18,23)",R35|,training,,3,14
B3DB_regression_257,m2l-663581,"7-chloro-3-[5-(1,2-dihydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-6-one",CN1Cc2c(-c3noc(C(C)(O)CO)n3)ncn2-c2cccc(Cl)c2C1=O,10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|10091748.0|,-1.82,"InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3",R2|R2|R8|R40|R3|R4|R12|R21|R25|R27|R36|R38|R41|R43|R46|R47|R49|R49|,training,,3,14
B3DB_regression_259,bis-hydroxylated-l-663581,,CN1Cc2c(-c3noc(C(C)(CO)CO)n3)ncn2-c2cccc(Cl)c2C1=O,nan|nan|nan|nan|nan|nan|nan|,-1.82,"InChI=1S/C18H18ClN5O4/c1-18(7-25,8-26)17-21-15(22-28-17)14-12-6-23(2)16(27)13-10(19)4-3-5-11(13)24(12)9-20-14/h3-5,9,25-26H,6-8H2,1-2H3",R2|R2|R12|R25|R35|R39|R46|,training,,3,14
B3DB_regression_286,"monohydroxy l-663,581 metabolite","7-chloro-3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-6-one",CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O,10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|10384745.0|,-1.34,"InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3",R2|R2|R3|R4|R8|R12|R21|R25|R27|R35|R36|R38|R40|R41|R43|R46|R47|R48|R49|R49|,training,,3,14
B3DB_regression_464,fg-8205,"7-chloro-5-methyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-4h-imidazo[1,5-a][1,4]benzodiazepin-6-one",CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1,129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|129710.0|,-0.3,"InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3",R2|R2|R8|R27|R40|R3|R4|R12|R21|R25|R27|R36|R38|R41|R43|R46|R47|R48|R49|R49|,training,,3,14
B3DB_regression_469,78755-81-4,"ethyl 8-fluoro-5-methyl-6-oxo-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate",CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|3373.0|,-0.3,"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3",R5|R3|R4|R11|R18|R21|R25|R26|R27|R27|R36|R38|R39|R41|R43|R46|R47|R2|R2|R8|R27|R40|,training,chemical name corrected,3,14
B3DB_regression_485,99632-94-7,"tert-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylate",CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O,127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|127382.0|,-0.25,"InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3",R2|R2|R4|R8|R11|R21|R25|R27|R27|R36|R40|R43|R46|R47|,training,,3,14
B3DB_regression_525,fluoroethylflumazenil f-18,"ethyl 5-(2-(18f)fluoranylethyl)-8-fluoro-6-oxo-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate",CCOC(=O)c1ncn2c1CN(CCF)C(=O)c1cc(F)ccc1-2,6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|6426759.0|,-0.14,"InChI=1S/C16H15F2N3O3/c1-2-24-16(23)14-13-8-20(6-5-17)15(22)11-7-10(18)3-4-12(11)21(13)9-19-14/h3-4,7,9H,2,5-6,8H2,1H3",R8|R21|R2|R2|R3|R25|R27|R27|R38|R40|R41|R43|R46|R47|,training,,3,14
B3DB_regression_534,ffmz,,CC(F)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|nan|,-0.1,"InChI=1S/C15H13F2N3O3/c1-8(16)23-15(22)13-12-6-19(2)14(21)10-5-9(17)3-4-11(10)20(12)7-18-13/h3-5,7-8H,6H2,1-2H3",R46|R2|R2|R27|R25|R41|R3|R38|R40|R8|R43|R47|,training,,3,14
B3DB_regression_543,84379-13-5,"tert-butyl 14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate",CC(C)(C)OC(=O)c1ncn2c1C1CCCN1C(=O)c1c(Br)cccc1-2,9823370.0|9823370.0|9823370.0|9823370.0|9823370.0|9823370.0|9823370.0|9823370.0|9823370.0|,-0.09,"InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3",R40|R4|R18|R26|R27|R27|R36|R43|R47|,training,,3,14
B3DB_regression_544,bretazenil,"tert-butyl (7s)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate",CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,107926.0|107926.0|107926.0|107926.0|107926.0|107926.0|107926.0|107926.0|107926.0|107926.0|,-0.09,"InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1",R8|R2|R2|R11|R21|R25|R27|R39|R46|R44|,training,,3,14
B3DB_regression_545,bretazenil,"tert-butyl 15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate",CC(C)(C)OC(=O)c1ncn2c1C1CCCN1C(=O)c1cc(Br)ccc1-2,133109366.0|133109366.0|133109366.0|,-0.09,"InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-14-5-4-8-22(14)17(24)12-9-11(20)6-7-13(12)23(16)10-21-15/h6-7,9-10,14H,4-5,8H2,1-3H3",R3|R38|R41|,training,,3,14